============================================================================= 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 -0.662 15.354 2.228 -99.200 -91.000 HIS 34 0.900 8.281 2.193 -8.985 -99.200 -91.000 PHE 46 1.000 1.209 -4.689 0.571 -99.200 -91.000 TYR 65 0.840 -9.542 10.684 2.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p8gA16 MET 1 HA 0.05 -0.16 0.04 -0.75 4.52 3.69 1p8gA16 MET 1 HB2 0.01 -0.01 -0.26 -0.04 2.15 1.85 1p8gA16 MET 1 HB3 0.04 -0.08 -0.56 -0.04 2.03 1.39 1p8gA16 MET 1 HG2 0.06 0.10 -0.29 -0.04 2.63 2.45 1p8gA16 MET 1 HG3 0.06 -0.07 -0.17 -0.04 2.56 2.34 1p8gA16 MET 1 HE3 0.02 0.04 -0.06 -0.04 2.10 2.07 1p8gA16 GLU 2 H 0.07 0.54 0.23 -0.55 8.60 8.90 1p8gA16 GLU 2 HA -0.01 0.12 0.70 -0.75 4.29 4.35 1p8gA16 GLU 2 HB2 0.07 -0.11 0.23 -0.04 2.09 2.25 1p8gA16 GLU 2 HB3 0.07 -0.02 0.30 -0.04 1.99 2.30 1p8gA16 GLU 2 HG2 -0.02 0.07 -0.09 -0.04 2.34 2.26 1p8gA16 GLU 2 HG3 0.02 0.04 0.06 -0.04 2.34 2.41 1p8gA16 GLN 3 H -0.05 0.32 0.15 -0.55 8.47 8.34 1p8gA16 GLN 3 HA -0.14 -0.02 0.55 -0.75 4.36 4.00 1p8gA16 GLN 3 HB2 -0.05 -0.02 0.05 -0.04 2.15 2.09 1p8gA16 GLN 3 HB3 -0.05 0.07 0.07 -0.04 2.02 2.08 1p8gA16 GLN 3 HG2 -0.04 -0.04 0.20 -0.04 2.40 2.48 1p8gA16 GLN 3 HG3 -0.04 -0.02 0.13 -0.04 2.39 2.43 1p8gA16 GLN 3 HE21 -0.02 0.23 0.15 -0.04 6.97 7.29 1p8gA16 GLN 3 HE22 -0.01 -0.02 0.06 -0.04 7.69 7.68 1p8gA16 LYS 4 H -0.33 0.48 0.25 -0.55 8.42 8.26 1p8gA16 LYS 4 HA -0.11 0.17 0.76 -0.75 4.32 4.39 1p8gA16 LYS 4 HB2 -0.23 0.06 -0.13 -0.04 1.87 1.53 1p8gA16 LYS 4 HB3 -0.12 -0.07 0.01 -0.04 1.79 1.56 1p8gA16 LYS 4 HG2 -0.06 0.15 -0.23 -0.04 1.46 1.28 1p8gA16 LYS 4 HG3 -0.04 -0.05 -0.10 -0.04 1.46 1.24 1p8gA16 LYS 4 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 1p8gA16 LYS 4 HD3 -0.05 -0.17 0.19 -0.04 1.68 1.61 1p8gA16 LYS 4 HE2 -0.02 0.07 0.15 -0.04 2.99 3.15 1p8gA16 LYS 4 HE3 -0.03 -0.05 0.08 -0.04 2.99 2.96 1p8gA16 THR 5 H -0.07 0.25 0.18 -0.55 8.28 8.09 1p8gA16 THR 5 HA -0.07 0.37 1.02 -0.75 4.39 4.96 1p8gA16 THR 5 HB -0.03 0.01 0.19 -0.04 4.32 4.45 1p8gA16 THR 5 HG23 -0.02 -0.02 -0.17 -0.04 1.22 0.97 1p8gA16 LEU 6 H 0.01 0.34 0.08 -0.55 8.37 8.25 1p8gA16 LEU 6 HA 0.07 0.04 0.48 -0.75 4.35 4.18 1p8gA16 LEU 6 HB2 0.20 0.03 0.06 -0.04 1.64 1.89 1p8gA16 LEU 6 HB3 0.11 0.04 -0.03 -0.04 1.64 1.71 1p8gA16 LEU 6 HG 0.33 -0.04 -0.10 -0.04 1.64 1.80 1p8gA16 LEU 6 HD13 0.15 0.03 -0.11 -0.04 0.93 0.97 1p8gA16 LEU 6 HD23 0.09 -0.00 -0.22 -0.04 0.89 0.71 1p8gA16 GLN 7 H 0.03 0.60 0.17 -0.55 8.47 8.72 1p8gA16 GLN 7 HA 0.01 0.00 0.29 -0.75 4.36 3.91 1p8gA16 GLN 7 HB2 0.01 0.09 0.16 -0.04 2.15 2.38 1p8gA16 GLN 7 HB3 0.02 -0.24 0.17 -0.04 2.02 1.93 1p8gA16 GLN 7 HG2 0.01 0.07 -0.02 -0.04 2.40 2.41 1p8gA16 GLN 7 HG3 0.01 0.00 -0.04 -0.04 2.39 2.32 1p8gA16 GLN 7 HE21 0.01 0.01 -0.19 -0.04 6.97 6.75 1p8gA16 GLN 7 HE22 0.00 0.07 -0.07 -0.04 7.69 7.65 1p8gA16 VAL 8 H 0.01 0.18 0.10 -0.55 8.24 7.98 1p8gA16 VAL 8 HA 0.03 0.01 0.61 -0.75 4.13 4.03 1p8gA16 VAL 8 HB 0.02 -0.09 0.06 -0.04 2.12 2.07 1p8gA16 VAL 8 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 1p8gA16 VAL 8 HG23 0.03 0.06 -0.15 -0.04 0.95 0.85 1p8gA16 GLU 9 H 0.03 0.09 -0.05 -0.55 8.60 8.13 1p8gA16 GLU 9 HA 0.02 0.16 0.76 -0.75 4.29 4.47 1p8gA16 GLU 9 HB2 0.02 0.12 -0.03 -0.04 2.09 2.16 1p8gA16 GLU 9 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 1p8gA16 GLU 9 HG2 0.04 -0.02 0.10 -0.04 2.34 2.42 1p8gA16 GLU 9 HG3 0.02 0.09 -0.01 -0.04 2.34 2.41 1p8gA16 GLY 10 H 0.02 0.22 0.05 -0.55 8.43 8.17 1p8gA16 GLY 10 HA2 0.03 -0.07 0.37 -0.51 4.01 3.83 1p8gA16 GLY 10 HA3 0.02 0.01 0.23 -0.51 4.01 3.77 1p8gA16 MET 11 H 0.06 0.08 0.19 -0.55 8.47 8.26 1p8gA16 MET 11 HA 0.05 0.12 0.43 -0.75 4.52 4.36 1p8gA16 MET 11 HB2 0.14 0.05 0.14 -0.04 2.15 2.44 1p8gA16 MET 11 HB3 0.14 -0.08 0.21 -0.04 2.03 2.26 1p8gA16 MET 11 HG2 0.04 0.03 0.03 -0.04 2.63 2.68 1p8gA16 MET 11 HG3 0.13 0.02 0.01 -0.04 2.56 2.69 1p8gA16 MET 11 HE3 -0.03 0.00 -0.04 -0.04 2.10 2.00 1p8gA16 SER 12 H 0.07 0.26 0.17 -0.55 8.46 8.42 1p8gA16 SER 12 HA 0.04 0.08 0.39 -0.75 4.49 4.24 1p8gA16 SER 12 HB2 0.05 -0.02 -0.14 -0.04 3.95 3.80 1p8gA16 SER 12 HB3 0.03 -0.06 0.03 -0.04 3.93 3.89 1p8gA16 CYS 13 H 0.03 0.15 0.09 -0.55 8.50 8.22 1p8gA16 CYS 13 HA 0.04 0.07 0.37 -0.75 4.58 4.30 1p8gA16 CYS 13 HB2 0.07 0.18 -0.06 -0.04 2.97 3.12 1p8gA16 CYS 13 HB3 0.05 -0.01 0.04 -0.04 2.97 3.01 1p8gA16 GLN 14 H 0.05 0.22 0.09 -0.55 8.47 8.28 1p8gA16 GLN 14 HA 0.04 0.03 0.57 -0.75 4.36 4.25 1p8gA16 GLN 14 HB2 0.05 0.06 0.21 -0.04 2.15 2.42 1p8gA16 GLN 14 HB3 0.04 0.02 0.21 -0.04 2.02 2.25 1p8gA16 GLN 14 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 1p8gA16 GLN 14 HG3 0.03 -0.04 0.05 -0.04 2.39 2.38 1p8gA16 GLN 14 HE21 0.02 -0.03 0.03 -0.04 6.97 6.95 1p8gA16 GLN 14 HE22 0.02 0.05 0.03 -0.04 7.69 7.74 1p8gA16 HIS 15 H 0.09 0.64 -0.44 -0.55 8.41 8.16 1p8gA16 HIS 15 HA -0.00 0.09 0.58 -0.75 4.63 4.54 1p8gA16 HIS 15 HB2 0.00 -0.02 -0.29 -0.04 3.26 2.92 1p8gA16 HIS 15 HB3 -0.00 0.07 0.05 -0.04 3.20 3.28 1p8gA16 HIS 15 HD2 -0.04 0.04 0.08 -0.04 6.97 7.00 1p8gA16 HIS 15 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 1p8gA16 CYS 16 H 0.01 0.07 0.12 -0.55 8.50 8.14 1p8gA16 CYS 16 HA -0.03 0.23 0.87 -0.75 4.58 4.88 1p8gA16 CYS 16 HB2 0.02 0.01 0.07 -0.04 2.97 3.03 1p8gA16 CYS 16 HB3 0.04 0.14 0.07 -0.04 2.97 3.17 1p8gA16 VAL 17 H -0.01 0.11 0.11 -0.55 8.24 7.90 1p8gA16 VAL 17 HA -0.01 0.06 0.34 -0.75 4.13 3.77 1p8gA16 VAL 17 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 1p8gA16 VAL 17 HG13 0.00 0.04 -0.07 -0.04 0.97 0.89 1p8gA16 VAL 17 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 1p8gA16 LYS 18 H -0.08 0.04 -0.26 -0.55 8.42 7.57 1p8gA16 LYS 18 HA -0.06 0.11 0.27 -0.75 4.32 3.89 1p8gA16 LYS 18 HB2 -0.24 0.05 -0.04 -0.04 1.87 1.60 1p8gA16 LYS 18 HB3 -0.10 0.07 0.01 -0.04 1.79 1.73 1p8gA16 LYS 18 HG2 -0.04 0.10 0.00 -0.04 1.46 1.49 1p8gA16 LYS 18 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1p8gA16 LYS 18 HD2 -0.04 -0.28 -0.08 -0.04 1.69 1.26 1p8gA16 LYS 18 HD3 -0.07 0.13 -0.02 -0.04 1.68 1.68 1p8gA16 LYS 18 HE2 0.03 0.08 0.04 -0.04 2.99 3.10 1p8gA16 LYS 18 HE3 0.02 0.06 0.04 -0.04 2.99 3.07 1p8gA16 ALA 19 H -0.21 0.01 -0.53 -0.55 8.40 7.12 1p8gA16 ALA 19 HA -0.17 0.08 0.30 -0.75 4.34 3.80 1p8gA16 ALA 19 HB3 -0.17 0.06 0.09 -0.04 1.41 1.35 1p8gA16 VAL 20 H -0.06 0.57 -0.21 -0.55 8.24 7.99 1p8gA16 VAL 20 HA -0.03 0.03 0.43 -0.75 4.13 3.82 1p8gA16 VAL 20 HB -0.01 0.07 0.07 -0.04 2.12 2.22 1p8gA16 VAL 20 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 1p8gA16 VAL 20 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.93 1p8gA16 GLU 21 H -0.04 0.22 -0.42 -0.55 8.60 7.82 1p8gA16 GLU 21 HA 0.01 0.03 0.50 -0.75 4.29 4.08 1p8gA16 GLU 21 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 1p8gA16 GLU 21 HB3 -0.02 -0.06 0.23 -0.04 1.99 2.10 1p8gA16 GLU 21 HG2 0.00 0.02 -0.10 -0.04 2.34 2.22 1p8gA16 GLU 21 HG3 0.02 0.05 0.09 -0.04 2.34 2.47 1p8gA16 THR 22 H -0.04 0.61 0.15 -0.55 8.28 8.45 1p8gA16 THR 22 HA -0.02 0.03 0.25 -0.75 4.39 3.90 1p8gA16 THR 22 HB -0.05 0.06 0.05 -0.04 4.32 4.33 1p8gA16 THR 22 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 1p8gA16 SER 23 H -0.04 0.36 -0.32 -0.55 8.46 7.91 1p8gA16 SER 23 HA -0.03 0.04 0.22 -0.75 4.49 3.97 1p8gA16 SER 23 HB2 -0.04 0.07 -0.28 -0.04 3.95 3.66 1p8gA16 SER 23 HB3 -0.05 0.05 0.15 -0.04 3.93 4.04 1p8gA16 VAL 24 H -0.01 0.25 -0.14 -0.55 8.24 7.80 1p8gA16 VAL 24 HA -0.06 -0.01 0.41 -0.75 4.13 3.72 1p8gA16 VAL 24 HB 0.05 0.21 0.15 -0.04 2.12 2.48 1p8gA16 VAL 24 HG13 0.15 -0.03 -0.08 -0.04 0.97 0.97 1p8gA16 VAL 24 HG23 0.01 0.02 0.01 -0.04 0.95 0.95 1p8gA16 GLY 25 H 0.01 0.57 -0.32 -0.55 8.43 8.15 1p8gA16 GLY 25 HA2 0.02 -0.06 0.26 -0.51 4.01 3.73 1p8gA16 GLY 25 HA3 0.01 -0.00 0.21 -0.51 4.01 3.71 1p8gA16 GLU 26 H -0.01 0.48 -0.61 -0.55 8.60 7.91 1p8gA16 GLU 26 HA -0.01 0.04 0.56 -0.75 4.29 4.12 1p8gA16 GLU 26 HB2 -0.02 0.10 0.08 -0.04 2.09 2.21 1p8gA16 GLU 26 HB3 -0.01 -0.13 0.07 -0.04 1.99 1.88 1p8gA16 GLU 26 HG2 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1p8gA16 GLU 26 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.24 1p8gA16 LEU 27 H -0.02 0.48 -0.13 -0.55 8.37 8.16 1p8gA16 LEU 27 HA -0.02 -0.04 0.41 -0.75 4.35 3.95 1p8gA16 LEU 27 HB2 -0.02 0.12 0.18 -0.04 1.64 1.88 1p8gA16 LEU 27 HB3 -0.04 -0.17 0.01 -0.04 1.64 1.40 1p8gA16 LEU 27 HG -0.05 0.18 0.14 -0.04 1.64 1.87 1p8gA16 LEU 27 HD13 -0.16 -0.02 -0.00 -0.04 0.93 0.70 1p8gA16 LEU 27 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1p8gA16 ASP 28 H -0.01 0.20 0.26 -0.55 8.40 8.31 1p8gA16 ASP 28 HA 0.00 0.13 0.44 -0.75 4.63 4.45 1p8gA16 ASP 28 HB2 -0.00 0.06 0.17 -0.04 2.71 2.90 1p8gA16 ASP 28 HB3 -0.01 -0.09 0.17 -0.04 2.70 2.74 1p8gA16 GLY 29 H -0.00 -0.02 -0.35 -0.55 8.43 7.51 1p8gA16 GLY 29 HA2 0.02 0.12 0.42 -0.51 4.01 4.06 1p8gA16 GLY 29 HA3 0.02 -0.10 0.28 -0.51 4.01 3.69 1p8gA16 VAL 30 H 0.03 0.61 -0.30 -0.55 8.24 8.03 1p8gA16 VAL 30 HA 0.14 -0.15 0.64 -0.75 4.13 4.00 1p8gA16 VAL 30 HB 0.04 0.14 0.11 -0.04 2.12 2.37 1p8gA16 VAL 30 HG13 0.03 0.00 -0.25 -0.04 0.97 0.72 1p8gA16 VAL 30 HG23 0.13 -0.05 -0.17 -0.04 0.95 0.82 1p8gA16 SER 31 H 0.08 0.41 0.36 -0.55 8.46 8.76 1p8gA16 SER 31 HA 0.02 0.15 0.68 -0.75 4.49 4.58 1p8gA16 SER 31 HB2 0.02 0.06 -0.09 -0.04 3.95 3.91 1p8gA16 SER 31 HB3 0.02 -0.01 0.04 -0.04 3.93 3.93 1p8gA16 ALA 32 H 0.03 0.51 0.39 -0.55 8.40 8.79 1p8gA16 ALA 32 HA 0.00 0.18 0.84 -0.75 4.34 4.61 1p8gA16 ALA 32 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 1p8gA16 VAL 33 H 0.02 0.19 0.06 -0.55 8.24 7.95 1p8gA16 VAL 33 HA 0.06 0.11 0.64 -0.75 4.13 4.20 1p8gA16 VAL 33 HB 0.06 0.01 0.14 -0.04 2.12 2.29 1p8gA16 VAL 33 HG13 0.08 0.02 -0.31 -0.04 0.97 0.72 1p8gA16 VAL 33 HG23 0.02 0.01 0.00 -0.04 0.95 0.95 1p8gA16 HIS 34 H 0.11 0.76 0.04 -0.55 8.41 8.78 1p8gA16 HIS 34 HA -0.00 0.13 0.34 -0.75 4.63 4.35 1p8gA16 HIS 34 HB2 -0.01 0.00 0.13 -0.04 3.26 3.34 1p8gA16 HIS 34 HB3 -0.02 -0.11 0.25 -0.04 3.20 3.28 1p8gA16 HIS 34 HD2 -0.01 0.00 0.02 -0.04 6.97 6.93 1p8gA16 HIS 34 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 1p8gA16 VAL 35 H 0.09 0.64 0.13 -0.55 8.24 8.55 1p8gA16 VAL 35 HA 0.01 -0.05 0.45 -0.75 4.13 3.78 1p8gA16 VAL 35 HB 0.04 0.13 0.05 -0.04 2.12 2.30 1p8gA16 VAL 35 HG13 0.03 0.00 0.05 -0.04 0.97 1.01 1p8gA16 VAL 35 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 1p8gA16 ASN 36 H -0.04 0.51 0.37 -0.55 8.53 8.83 1p8gA16 ASN 36 HA -0.03 0.06 0.53 -0.75 4.76 4.57 1p8gA16 ASN 36 HB2 -0.12 0.06 0.05 -0.04 2.88 2.83 1p8gA16 ASN 36 HB3 -0.08 -0.11 0.19 -0.04 2.79 2.75 1p8gA16 ASN 36 HD21 -0.36 0.30 -0.40 -0.04 7.03 6.53 1p8gA16 ASN 36 HD22 -1.01 -0.05 -0.20 -0.04 7.74 6.43 1p8gA16 LEU 37 H -0.01 0.17 0.05 -0.55 8.37 8.03 1p8gA16 LEU 37 HA -0.01 0.12 0.41 -0.75 4.35 4.12 1p8gA16 LEU 37 HB2 0.01 0.08 0.00 -0.04 1.64 1.69 1p8gA16 LEU 37 HB3 0.00 0.05 0.05 -0.04 1.64 1.70 1p8gA16 LEU 37 HG 0.00 -0.06 0.05 -0.04 1.64 1.59 1p8gA16 LEU 37 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 1p8gA16 LEU 37 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.63 1p8gA16 GLU 38 H -0.01 0.04 -0.31 -0.55 8.60 7.78 1p8gA16 GLU 38 HA -0.00 0.09 0.38 -0.75 4.29 4.01 1p8gA16 GLU 38 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 1p8gA16 GLU 38 HB3 -0.00 0.08 0.03 -0.04 1.99 2.06 1p8gA16 GLU 38 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 1p8gA16 GLU 38 HG3 0.00 -0.14 0.03 -0.04 2.34 2.19 1p8gA16 ALA 39 H -0.02 0.30 -0.35 -0.55 8.40 7.78 1p8gA16 ALA 39 HA -0.02 0.12 0.64 -0.75 4.34 4.33 1p8gA16 ALA 39 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 1p8gA16 GLY 40 H -0.01 0.24 -0.40 -0.55 8.43 7.71 1p8gA16 GLY 40 HA2 -0.01 0.07 0.37 -0.51 4.01 3.93 1p8gA16 GLY 40 HA3 -0.01 0.05 0.50 -0.51 4.01 4.03 1p8gA16 LYS 41 H -0.03 0.42 -0.06 -0.55 8.42 8.20 1p8gA16 LYS 41 HA -0.02 0.06 0.30 -0.75 4.32 3.91 1p8gA16 LYS 41 HB2 -0.04 0.11 -0.41 -0.04 1.87 1.49 1p8gA16 LYS 41 HB3 -0.07 -0.04 -0.15 -0.04 1.79 1.50 1p8gA16 LYS 41 HG2 -0.04 -0.14 -0.02 -0.04 1.46 1.22 1p8gA16 LYS 41 HG3 -0.03 0.16 0.13 -0.04 1.46 1.68 1p8gA16 LYS 41 HD2 -0.03 0.06 -0.07 -0.04 1.69 1.61 1p8gA16 LYS 41 HD3 -0.05 -0.04 -0.08 -0.04 1.68 1.48 1p8gA16 LYS 41 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 1p8gA16 LYS 41 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.83 1p8gA16 VAL 42 H -0.03 0.24 -0.15 -0.55 8.24 7.74 1p8gA16 VAL 42 HA -0.03 0.23 0.47 -0.75 4.13 4.04 1p8gA16 VAL 42 HB 0.00 -0.10 0.01 -0.04 2.12 2.00 1p8gA16 VAL 42 HG13 0.01 -0.05 -0.19 -0.04 0.97 0.70 1p8gA16 VAL 42 HG23 0.04 0.00 -0.25 -0.04 0.95 0.70 1p8gA16 ASP 43 H -0.02 0.49 -0.03 -0.55 8.40 8.28 1p8gA16 ASP 43 HA -0.05 0.17 0.68 -0.75 4.63 4.68 1p8gA16 ASP 43 HB2 -0.02 0.01 0.03 -0.04 2.71 2.69 1p8gA16 ASP 43 HB3 0.07 -0.04 0.15 -0.04 2.70 2.83 1p8gA16 VAL 44 H -0.14 0.78 0.32 -0.55 8.24 8.65 1p8gA16 VAL 44 HA -0.02 0.21 0.79 -0.75 4.13 4.35 1p8gA16 VAL 44 HB 0.12 0.01 0.02 -0.04 2.12 2.22 1p8gA16 VAL 44 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 1p8gA16 VAL 44 HG23 -0.07 0.05 0.07 -0.04 0.95 0.96 1p8gA16 SER 45 H -0.07 0.39 0.12 -0.55 8.46 8.35 1p8gA16 SER 45 HA -0.24 0.20 0.82 -0.75 4.49 4.51 1p8gA16 SER 45 HB2 -0.07 -0.01 0.02 -0.04 3.95 3.85 1p8gA16 SER 45 HB3 -0.03 -0.08 0.18 -0.04 3.93 3.96 1p8gA16 PHE 46 H -0.28 0.53 0.22 -0.55 8.34 8.25 1p8gA16 PHE 46 HA 0.00 0.21 0.82 -0.75 4.62 4.89 1p8gA16 PHE 46 HB2 0.00 0.02 -0.11 -0.04 3.15 3.02 1p8gA16 PHE 46 HB3 0.00 0.05 -0.15 -0.04 3.06 2.93 1p8gA16 PHE 46 HD2 0.00 -0.06 -0.13 -0.04 7.28 7.06 1p8gA16 PHE 46 HE2 0.00 -0.10 -0.01 -0.04 7.38 7.24 1p8gA16 PHE 46 HZ 0.00 -0.07 -0.04 -0.04 7.32 7.18 1p8gA16 ASP 47 H 0.14 0.54 -0.04 -0.55 8.40 8.49 1p8gA16 ASP 47 HA 0.09 0.02 0.49 -0.75 4.63 4.48 1p8gA16 ASP 47 HB2 0.05 0.32 0.21 -0.04 2.71 3.24 1p8gA16 ASP 47 HB3 0.04 -0.11 0.26 -0.04 2.70 2.85 1p8gA16 ALA 48 H 0.16 0.39 0.40 -0.55 8.40 8.80 1p8gA16 ALA 48 HA 0.08 0.16 0.18 -0.75 4.34 4.01 1p8gA16 ALA 48 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 1p8gA16 ASP 49 H 0.04 0.03 -0.45 -0.55 8.40 7.48 1p8gA16 ASP 49 HA 0.02 0.08 0.31 -0.75 4.63 4.29 1p8gA16 ASP 49 HB2 0.02 -0.00 0.04 -0.04 2.71 2.73 1p8gA16 ASP 49 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 1p8gA16 LYS 50 H 0.02 0.09 -0.11 -0.55 8.42 7.86 1p8gA16 LYS 50 HA 0.00 0.11 0.52 -0.75 4.32 4.20 1p8gA16 LYS 50 HB2 0.00 -0.02 0.07 -0.04 1.87 1.89 1p8gA16 LYS 50 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1p8gA16 LYS 50 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 1p8gA16 LYS 50 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1p8gA16 LYS 50 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1p8gA16 LYS 50 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.53 1p8gA16 LYS 50 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1p8gA16 LYS 50 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1p8gA16 VAL 51 H -0.00 0.56 -0.13 -0.55 8.24 8.11 1p8gA16 VAL 51 HA -0.04 0.09 0.77 -0.75 4.13 4.20 1p8gA16 VAL 51 HB -0.11 -0.03 -0.09 -0.04 2.12 1.85 1p8gA16 VAL 51 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.71 1p8gA16 VAL 51 HG23 -0.05 -0.03 -0.05 -0.04 0.95 0.77 1p8gA16 SER 52 H -0.03 0.16 0.06 -0.55 8.46 8.10 1p8gA16 SER 52 HA 0.02 0.14 0.41 -0.75 4.49 4.30 1p8gA16 SER 52 HB2 -0.01 -0.25 0.04 -0.04 3.95 3.69 1p8gA16 SER 52 HB3 0.01 0.04 0.13 -0.04 3.93 4.08 1p8gA16 VAL 53 H 0.10 0.21 0.18 -0.55 8.24 8.18 1p8gA16 VAL 53 HA -0.02 0.10 0.35 -0.75 4.13 3.82 1p8gA16 VAL 53 HB 0.31 0.02 0.07 -0.04 2.12 2.49 1p8gA16 VAL 53 HG13 0.22 0.04 0.10 -0.04 0.97 1.28 1p8gA16 VAL 53 HG23 0.08 -0.02 -0.08 -0.04 0.95 0.89 1p8gA16 LYS 54 H 0.01 0.09 -0.35 -0.55 8.42 7.61 1p8gA16 LYS 54 HA -0.00 0.08 0.45 -0.75 4.32 4.09 1p8gA16 LYS 54 HB2 0.01 0.02 0.09 -0.04 1.87 1.94 1p8gA16 LYS 54 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 1p8gA16 LYS 54 HG2 -0.01 0.01 -0.20 -0.04 1.46 1.22 1p8gA16 LYS 54 HG3 0.00 0.03 0.02 -0.04 1.46 1.46 1p8gA16 LYS 54 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1p8gA16 LYS 54 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 1p8gA16 LYS 54 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1p8gA16 LYS 54 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 1p8gA16 ASP 55 H -0.05 0.18 -0.16 -0.55 8.40 7.82 1p8gA16 ASP 55 HA -0.05 0.03 0.30 -0.75 4.63 4.16 1p8gA16 ASP 55 HB2 -0.05 -0.04 0.11 -0.04 2.71 2.69 1p8gA16 ASP 55 HB3 -0.09 0.11 -0.08 -0.04 2.70 2.59 1p8gA16 ILE 56 H -0.22 0.44 -0.46 -0.55 8.25 7.46 1p8gA16 ILE 56 HA -0.22 0.05 0.23 -0.75 4.18 3.49 1p8gA16 ILE 56 HB -0.61 0.09 0.02 -0.04 1.89 1.35 1p8gA16 ILE 56 HG12 -0.64 -0.02 -0.35 -0.04 1.49 0.44 1p8gA16 ILE 56 HG13 -2.15 -0.05 -0.17 -0.04 1.21 -1.21 1p8gA16 ILE 56 HG23 -0.54 -0.01 -0.05 -0.04 0.93 0.28 1p8gA16 ILE 56 HD13 -0.32 -0.01 -0.29 -0.04 0.88 0.22 1p8gA16 ALA 57 H -0.10 0.59 -0.07 -0.55 8.40 8.27 1p8gA16 ALA 57 HA -0.01 -0.00 0.38 -0.75 4.34 3.95 1p8gA16 ALA 57 HB3 0.01 0.03 0.10 -0.04 1.41 1.50 1p8gA16 ASP 58 H -0.04 0.75 -0.11 -0.55 8.40 8.46 1p8gA16 ASP 58 HA -0.01 0.01 0.36 -0.75 4.63 4.24 1p8gA16 ASP 58 HB2 -0.03 0.12 0.06 -0.04 2.71 2.82 1p8gA16 ASP 58 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1p8gA16 ALA 59 H -0.06 0.56 -0.26 -0.55 8.40 8.09 1p8gA16 ALA 59 HA -0.04 0.00 0.41 -0.75 4.34 3.96 1p8gA16 ALA 59 HB3 -0.07 0.03 0.02 -0.04 1.41 1.35 1p8gA16 ILE 60 H -0.04 0.41 -0.34 -0.55 8.25 7.72 1p8gA16 ILE 60 HA -0.04 0.00 0.61 -0.75 4.18 4.00 1p8gA16 ILE 60 HB -0.01 0.23 0.15 -0.04 1.89 2.22 1p8gA16 ILE 60 HG12 -0.00 -0.07 0.05 -0.04 1.49 1.42 1p8gA16 ILE 60 HG13 -0.02 -0.05 0.04 -0.04 1.21 1.14 1p8gA16 ILE 60 HG23 -0.01 -0.00 -0.30 -0.04 0.93 0.57 1p8gA16 ILE 60 HD13 0.01 0.04 -0.05 -0.04 0.88 0.85 1p8gA16 GLU 61 H -0.01 0.45 -0.10 -0.55 8.60 8.39 1p8gA16 GLU 61 HA 0.01 0.13 0.24 -0.75 4.29 3.91 1p8gA16 GLU 61 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 1p8gA16 GLU 61 HB3 0.04 -0.01 0.03 -0.04 1.99 2.00 1p8gA16 GLU 61 HG2 0.07 -0.06 0.01 -0.04 2.34 2.32 1p8gA16 GLU 61 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 1p8gA16 ASP 62 H -0.02 0.48 -0.29 -0.55 8.40 8.03 1p8gA16 ASP 62 HA -0.01 -0.01 0.44 -0.75 4.63 4.30 1p8gA16 ASP 62 HB2 -0.02 -0.01 0.06 -0.04 2.71 2.70 1p8gA16 ASP 62 HB3 -0.03 0.11 0.04 -0.04 2.70 2.79 1p8gA16 GLN 63 H -0.05 0.36 -0.41 -0.55 8.47 7.82 1p8gA16 GLN 63 HA -0.05 0.06 0.68 -0.75 4.36 4.30 1p8gA16 GLN 63 HB2 -0.05 0.15 0.16 -0.04 2.15 2.37 1p8gA16 GLN 63 HB3 -0.08 -0.08 0.13 -0.04 2.02 1.95 1p8gA16 GLN 63 HG2 -0.03 0.02 -0.02 -0.04 2.40 2.33 1p8gA16 GLN 63 HG3 -0.04 -0.05 0.00 -0.04 2.39 2.26 1p8gA16 GLN 63 HE21 -0.02 0.02 -0.04 -0.04 6.97 6.88 1p8gA16 GLN 63 HE22 -0.01 -0.07 -0.03 -0.04 7.69 7.54 1p8gA16 GLY 64 H -0.13 0.63 0.14 -0.55 8.43 8.52 1p8gA16 GLY 64 HA2 -0.59 0.16 0.70 -0.51 4.01 3.77 1p8gA16 GLY 64 HA3 -0.29 -0.17 0.34 -0.51 4.01 3.38 1p8gA16 TYR 65 H -0.23 0.04 0.01 -0.55 8.29 7.56 1p8gA16 TYR 65 HA 0.01 0.10 0.26 -0.75 4.56 4.17 1p8gA16 TYR 65 HB2 0.01 -0.05 0.18 -0.04 3.06 3.16 1p8gA16 TYR 65 HB3 0.01 0.23 0.17 -0.04 2.98 3.35 1p8gA16 TYR 65 HD2 0.01 0.04 -0.09 -0.04 7.15 7.07 1p8gA16 TYR 65 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 1p8gA16 ASP 66 H 0.04 0.20 -0.12 -0.55 8.40 7.97 1p8gA16 ASP 66 HA 0.09 0.22 0.81 -0.75 4.63 4.99 1p8gA16 ASP 66 HB2 0.02 -0.01 0.17 -0.04 2.71 2.85 1p8gA16 ASP 66 HB3 0.04 0.09 0.08 -0.04 2.70 2.87 1p8gA16 VAL 67 H 0.06 0.26 -0.20 -0.55 8.24 7.81 1p8gA16 VAL 67 HA 0.04 0.15 0.45 -0.75 4.13 4.01 1p8gA16 VAL 67 HB 0.03 0.08 -0.11 -0.04 2.12 2.08 1p8gA16 VAL 67 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 1p8gA16 VAL 67 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.74 1p8gA16 ALA 68 H 0.03 0.01 0.04 -0.55 8.40 7.93 1p8gA16 ALA 68 HA 0.02 0.05 0.50 -0.75 4.34 4.16 1p8gA16 ALA 68 HB3 0.02 0.00 0.04 -0.04 1.41 1.42 1p8gA16 LYS 69 H 0.03 0.29 0.04 -0.55 8.42 8.23 1p8gA16 LYS 69 HA 0.04 0.05 0.10 -0.75 4.32 3.76 1p8gA16 LYS 69 HB2 0.02 0.08 -0.17 -0.04 1.87 1.76 1p8gA16 LYS 69 HB3 0.03 0.02 -0.00 -0.04 1.79 1.80 1p8gA16 LYS 69 HG2 0.04 -0.19 0.10 -0.04 1.46 1.37 1p8gA16 LYS 69 HG3 0.03 0.20 0.17 -0.04 1.46 1.82 1p8gA16 LYS 69 HD2 0.02 0.08 0.06 -0.04 1.69 1.81 1p8gA16 LYS 69 HD3 0.02 -0.06 0.04 -0.04 1.68 1.63 1p8gA16 LYS 69 HE2 0.02 -0.10 0.02 -0.04 2.99 2.89 1p8gA16 LYS 69 HE3 0.02 0.07 0.04 -0.04 2.99 3.07 1p8gA16 ILE 70 H 0.05 0.13 0.07 -0.55 8.25 7.95 1p8gA16 ILE 70 HA 0.05 0.21 0.75 -0.75 4.18 4.43 1p8gA16 ILE 70 HB 0.12 -0.07 0.03 -0.04 1.89 1.93 1p8gA16 ILE 70 HG12 0.04 0.02 -0.10 -0.04 1.49 1.40 1p8gA16 ILE 70 HG13 0.00 0.13 -0.04 -0.04 1.21 1.26 1p8gA16 ILE 70 HG23 0.05 0.01 -0.27 -0.04 0.93 0.68 1p8gA16 ILE 70 HD13 0.09 -0.04 -0.32 -0.04 0.88 0.57 1p8gA16 GLU 71 H 0.01 0.53 0.37 -0.55 8.60 8.96 1p8gA16 GLU 71 HA 0.01 0.00 0.61 -0.75 4.29 4.15 1p8gA16 GLU 71 HB2 -0.01 -0.01 0.26 -0.04 2.09 2.29 1p8gA16 GLU 71 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 1p8gA16 GLU 71 HG2 0.00 -0.01 0.08 -0.04 2.34 2.38 1p8gA16 GLU 71 HG3 -0.00 0.02 0.07 -0.04 2.34 2.38 1p8gA16 GLY 72 H 0.01 0.11 0.18 -0.55 8.43 8.18 1p8gA16 GLY 72 HA2 0.00 -0.02 0.35 -0.51 4.01 3.84 1p8gA16 GLY 72 HA3 0.00 0.11 0.39 -0.51 4.01 4.00 1p8gA16 ARG 73 H 0.01 0.03 0.01 -0.55 8.46 7.96 1p8gA16 ARG 73 HA 0.01 0.11 0.06 -0.75 4.34 3.77 1p8gA16 ARG 73 HB2 0.03 0.20 -0.01 -0.04 1.90 2.07 1p8gA16 ARG 73 HB3 0.03 -0.03 -0.04 -0.04 1.80 1.72 1p8gA16 ARG 73 HG2 0.02 0.04 0.06 -0.04 1.67 1.75 1p8gA16 ARG 73 HG3 0.03 -0.03 0.04 -0.04 1.67 1.68 1p8gA16 ARG 73 HD2 0.03 -0.09 0.02 -0.04 3.22 3.14 1p8gA16 ARG 73 HD3 0.02 0.02 0.03 -0.04 3.22 3.25