============================================================================= 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. PHE 6 1.000 -5.644 -6.643 26.762 -99.200 -91.000 PHE 9 1.000 -8.365 -8.884 17.304 -99.200 -91.000 TYR 13 0.840 -12.289 -10.477 23.307 -99.200 -91.000 PHE 15 1.000 -4.800 -10.575 19.321 -99.200 -91.000 PHE 47 1.000 1.878 2.139 23.612 -99.200 -91.000 HIS 55 0.900 7.471 3.441 9.130 -99.200 -91.000 HIS 70 0.900 -8.851 1.861 19.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mg8A5 MET 1 HA -0.01 -0.03 0.15 -0.75 4.52 3.89 1mg8A5 MET 1 HB2 -0.00 0.00 0.07 -0.04 2.15 2.18 1mg8A5 MET 1 HB3 -0.01 -0.09 0.18 -0.04 2.03 2.08 1mg8A5 MET 1 HG2 -0.00 0.01 0.05 -0.04 2.63 2.64 1mg8A5 MET 1 HG3 -0.00 0.02 0.04 -0.04 2.56 2.58 1mg8A5 MET 1 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 1mg8A5 GLY 2 H -0.01 0.28 0.10 -0.55 8.43 8.26 1mg8A5 GLY 2 HA2 -0.01 -0.12 0.53 -0.51 4.01 3.89 1mg8A5 GLY 2 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 1mg8A5 MET 3 H -0.01 0.13 0.26 -0.55 8.47 8.30 1mg8A5 MET 3 HA -0.00 0.23 0.97 -0.75 4.52 4.96 1mg8A5 MET 3 HB2 -0.01 0.06 0.02 -0.04 2.15 2.18 1mg8A5 MET 3 HB3 -0.01 0.02 0.15 -0.04 2.03 2.14 1mg8A5 MET 3 HG2 -0.01 -0.15 -0.01 -0.04 2.63 2.42 1mg8A5 MET 3 HG3 -0.01 0.08 -0.03 -0.04 2.56 2.55 1mg8A5 MET 3 HE3 -0.01 -0.03 -0.11 -0.04 2.10 1.90 1mg8A5 ILE 4 H -0.01 0.11 0.18 -0.55 8.25 7.98 1mg8A5 ILE 4 HA -0.02 0.38 0.67 -0.75 4.18 4.45 1mg8A5 ILE 4 HB 0.00 -0.05 0.17 -0.04 1.89 1.97 1mg8A5 ILE 4 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.42 1mg8A5 ILE 4 HG13 -0.02 0.04 -0.16 -0.04 1.21 1.03 1mg8A5 ILE 4 HG23 0.01 0.03 -0.22 -0.04 0.93 0.71 1mg8A5 ILE 4 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1mg8A5 VAL 5 H -0.08 0.49 0.42 -0.55 8.24 8.51 1mg8A5 VAL 5 HA -0.00 0.01 0.94 -0.75 4.13 4.33 1mg8A5 VAL 5 HB -0.13 -0.02 -0.10 -0.04 2.12 1.83 1mg8A5 VAL 5 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.85 1mg8A5 VAL 5 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.76 1mg8A5 PHE 6 H 0.08 0.33 0.21 -0.55 8.34 8.41 1mg8A5 PHE 6 HA -0.25 0.18 0.86 -0.75 4.62 4.65 1mg8A5 PHE 6 HB2 -0.09 -0.05 -0.07 -0.04 3.15 2.90 1mg8A5 PHE 6 HB3 -0.09 -0.05 0.08 -0.04 3.06 2.96 1mg8A5 PHE 6 HD2 -0.12 -0.02 -0.15 -0.04 7.28 6.96 1mg8A5 PHE 6 HE2 -0.10 0.04 -0.14 -0.04 7.38 7.14 1mg8A5 PHE 6 HZ -0.11 0.03 -0.08 -0.04 7.32 7.12 1mg8A5 VAL 7 H -0.87 0.57 0.15 -0.55 8.24 7.54 1mg8A5 VAL 7 HA -0.35 0.04 0.66 -0.75 4.13 3.73 1mg8A5 VAL 7 HB -1.64 0.25 0.21 -0.04 2.12 0.90 1mg8A5 VAL 7 HG13 -0.54 -0.01 -0.37 -0.04 0.97 0.01 1mg8A5 VAL 7 HG23 -0.47 -0.03 -0.15 -0.04 0.95 0.26 1mg8A5 ARG 8 H -0.22 0.35 0.09 -0.55 8.46 8.13 1mg8A5 ARG 8 HA -0.31 0.19 0.79 -0.75 4.34 4.26 1mg8A5 ARG 8 HB2 -0.18 -0.08 0.31 -0.04 1.90 1.90 1mg8A5 ARG 8 HB3 -0.06 0.09 0.03 -0.04 1.80 1.82 1mg8A5 ARG 8 HG2 -0.07 -0.05 0.23 -0.04 1.67 1.73 1mg8A5 ARG 8 HG3 0.05 -0.03 0.07 -0.04 1.67 1.72 1mg8A5 ARG 8 HD2 -0.11 -0.04 -0.20 -0.04 3.22 2.83 1mg8A5 ARG 8 HD3 0.36 -0.09 -0.06 -0.04 3.22 3.39 1mg8A5 PHE 9 H -0.06 0.21 0.03 -0.55 8.34 7.97 1mg8A5 PHE 9 HA 0.00 -0.02 0.29 -0.75 4.62 4.14 1mg8A5 PHE 9 HB2 0.11 -0.05 -0.03 -0.04 3.15 3.14 1mg8A5 PHE 9 HB3 0.13 0.01 -0.13 -0.04 3.06 3.04 1mg8A5 PHE 9 HD2 0.12 -0.04 -0.08 -0.04 7.28 7.24 1mg8A5 PHE 9 HE2 -0.40 0.03 -0.11 -0.04 7.38 6.85 1mg8A5 PHE 9 HZ -0.40 0.04 0.04 -0.04 7.32 6.96 1mg8A5 ASN 10 H 0.18 0.12 0.08 -0.55 8.53 8.36 1mg8A5 ASN 10 HA 0.03 0.03 0.41 -0.75 4.76 4.47 1mg8A5 ASN 10 HB2 0.10 0.11 -0.37 -0.04 2.88 2.68 1mg8A5 ASN 10 HB3 0.05 -0.10 0.21 -0.04 2.79 2.90 1mg8A5 ASN 10 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 1mg8A5 ASN 10 HD22 -0.01 0.02 0.00 -0.04 7.74 7.72 1mg8A5 SER 11 H 0.06 0.07 0.35 -0.55 8.46 8.39 1mg8A5 SER 11 HA -0.08 0.11 0.36 -0.75 4.49 4.14 1mg8A5 SER 11 HB2 0.08 -0.04 -0.10 -0.04 3.95 3.85 1mg8A5 SER 11 HB3 0.12 0.06 0.17 -0.04 3.93 4.23 1mg8A5 SER 12 H 0.08 0.00 0.24 -0.55 8.46 8.24 1mg8A5 SER 12 HA 0.09 0.24 0.89 -0.75 4.49 4.96 1mg8A5 SER 12 HB2 0.06 -0.05 0.08 -0.04 3.95 4.01 1mg8A5 SER 12 HB3 0.09 0.00 0.02 -0.04 3.93 4.00 1mg8A5 TYR 13 H 0.17 0.04 0.11 -0.55 8.29 8.06 1mg8A5 TYR 13 HA 0.06 0.22 0.91 -0.75 4.56 4.99 1mg8A5 TYR 13 HB2 0.05 -0.04 0.01 -0.04 3.06 3.03 1mg8A5 TYR 13 HB3 0.10 0.05 0.02 -0.04 2.98 3.12 1mg8A5 TYR 13 HD2 0.11 0.05 0.02 -0.04 7.15 7.29 1mg8A5 TYR 13 HE2 0.09 0.01 -0.00 -0.04 6.85 6.91 1mg8A5 GLY 14 H -1.14 0.20 0.10 -0.55 8.43 7.05 1mg8A5 GLY 14 HA2 -0.58 0.20 0.89 -0.51 4.01 4.01 1mg8A5 GLY 14 HA3 -0.94 0.00 0.21 -0.51 4.01 2.78 1mg8A5 PHE 15 H -0.50 0.46 0.29 -0.55 8.34 8.03 1mg8A5 PHE 15 HA -0.27 0.23 0.98 -0.75 4.62 4.81 1mg8A5 PHE 15 HB2 0.06 0.06 0.07 -0.04 3.15 3.29 1mg8A5 PHE 15 HB3 0.13 -0.06 0.03 -0.04 3.06 3.12 1mg8A5 PHE 15 HD2 -0.96 0.09 -0.14 -0.04 7.28 6.24 1mg8A5 PHE 15 HE2 -0.44 -0.02 -0.12 -0.04 7.38 6.76 1mg8A5 PHE 15 HZ -0.15 -0.08 -0.23 -0.04 7.32 6.82 1mg8A5 PRO 16 HA -0.27 0.26 0.64 -0.51 4.44 4.56 1mg8A5 PRO 16 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 1mg8A5 PRO 16 HB3 0.03 0.03 0.08 -0.04 2.02 2.13 1mg8A5 PRO 16 HG2 0.11 0.02 0.14 -0.04 2.03 2.26 1mg8A5 PRO 16 HG3 0.07 0.05 0.11 -0.04 2.03 2.22 1mg8A5 PRO 16 HD2 0.24 0.09 0.25 -0.04 3.68 4.22 1mg8A5 PRO 16 HD3 0.01 0.24 0.28 -0.04 3.65 4.14 1mg8A5 VAL 17 H -0.39 0.39 0.36 -0.55 8.24 8.05 1mg8A5 VAL 17 HA 0.21 0.21 0.84 -0.75 4.13 4.64 1mg8A5 VAL 17 HB -0.54 0.05 -0.09 -0.04 2.12 1.50 1mg8A5 VAL 17 HG13 -0.25 -0.04 -0.07 -0.04 0.97 0.57 1mg8A5 VAL 17 HG23 0.09 0.02 -0.15 -0.04 0.95 0.87 1mg8A5 GLU 18 H 0.08 0.18 0.10 -0.55 8.60 8.41 1mg8A5 GLU 18 HA 0.00 0.18 0.76 -0.75 4.29 4.48 1mg8A5 GLU 18 HB2 0.03 0.02 -0.03 -0.04 2.09 2.07 1mg8A5 GLU 18 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 1mg8A5 GLU 18 HG2 0.01 0.05 -0.33 -0.04 2.34 2.04 1mg8A5 GLU 18 HG3 0.01 0.03 -0.12 -0.04 2.34 2.23 1mg8A5 VAL 19 H -0.01 0.50 0.15 -0.55 8.24 8.32 1mg8A5 VAL 19 HA -0.00 0.13 0.68 -0.75 4.13 4.19 1mg8A5 VAL 19 HB -0.01 -0.01 0.04 -0.04 2.12 2.10 1mg8A5 VAL 19 HG13 -0.03 0.05 -0.47 -0.04 0.97 0.48 1mg8A5 VAL 19 HG23 -0.03 0.03 -0.26 -0.04 0.95 0.65 1mg8A5 ASP 20 H -0.01 0.09 0.19 -0.55 8.40 8.12 1mg8A5 ASP 20 HA -0.02 0.23 1.00 -0.75 4.63 5.08 1mg8A5 ASP 20 HB2 -0.01 -0.09 0.25 -0.04 2.71 2.82 1mg8A5 ASP 20 HB3 -0.01 0.35 0.10 -0.04 2.70 3.10 1mg8A5 SER 21 H -0.02 0.35 0.20 -0.55 8.46 8.44 1mg8A5 SER 21 HA -0.04 0.02 0.38 -0.75 4.49 4.09 1mg8A5 SER 21 HB2 -0.02 0.08 0.04 -0.04 3.95 4.01 1mg8A5 SER 21 HB3 -0.04 0.01 0.17 -0.04 3.93 4.04 1mg8A5 ASP 22 H -0.02 0.07 -0.69 -0.55 8.40 7.22 1mg8A5 ASP 22 HA -0.01 0.13 0.97 -0.75 4.63 4.97 1mg8A5 ASP 22 HB2 -0.01 0.01 -0.04 -0.04 2.71 2.63 1mg8A5 ASP 22 HB3 -0.01 0.06 0.04 -0.04 2.70 2.75 1mg8A5 THR 23 H -0.02 0.48 -0.05 -0.55 8.28 8.14 1mg8A5 THR 23 HA -0.00 0.12 0.46 -0.75 4.39 4.22 1mg8A5 THR 23 HB -0.02 0.17 0.22 -0.04 4.32 4.65 1mg8A5 THR 23 HG23 -0.01 0.07 -0.24 -0.04 1.22 0.99 1mg8A5 SER 24 H -0.02 -0.27 -0.55 -0.55 8.46 7.08 1mg8A5 SER 24 HA -0.02 0.28 0.40 -0.75 4.49 4.39 1mg8A5 SER 24 HB2 0.00 0.09 0.20 -0.04 3.95 4.20 1mg8A5 SER 24 HB3 0.00 0.09 0.37 -0.04 3.93 4.35 1mg8A5 ILE 25 H -0.01 0.16 0.39 -0.55 8.25 8.23 1mg8A5 ILE 25 HA -0.01 0.13 0.71 -0.75 4.18 4.25 1mg8A5 ILE 25 HB -0.05 -0.03 0.15 -0.04 1.89 1.92 1mg8A5 ILE 25 HG12 -0.06 -0.13 -1.16 -0.04 1.49 0.11 1mg8A5 ILE 25 HG13 -0.07 0.17 -0.29 -0.04 1.21 0.98 1mg8A5 ILE 25 HG23 -0.00 -0.05 -0.02 -0.04 0.93 0.82 1mg8A5 ILE 25 HD13 -0.03 -0.07 -0.07 -0.04 0.88 0.67 1mg8A5 LEU 26 H 0.00 0.33 0.42 -0.55 8.37 8.58 1mg8A5 LEU 26 HA 0.02 0.23 0.70 -0.75 4.35 4.55 1mg8A5 LEU 26 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 1mg8A5 LEU 26 HB3 0.03 0.03 0.16 -0.04 1.64 1.81 1mg8A5 LEU 26 HG 0.03 0.04 -0.02 -0.04 1.64 1.65 1mg8A5 LEU 26 HD13 0.02 -0.01 -0.29 -0.04 0.93 0.61 1mg8A5 LEU 26 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 1mg8A5 GLN 27 H 0.01 0.07 0.11 -0.55 8.47 8.12 1mg8A5 GLN 27 HA 0.02 0.07 0.42 -0.75 4.36 4.12 1mg8A5 GLN 27 HB2 0.01 -0.04 0.23 -0.04 2.15 2.31 1mg8A5 GLN 27 HB3 0.01 0.15 0.05 -0.04 2.02 2.19 1mg8A5 GLN 27 HG2 0.02 -0.04 0.09 -0.04 2.40 2.42 1mg8A5 GLN 27 HG3 0.02 0.01 0.06 -0.04 2.39 2.43 1mg8A5 GLN 27 HE21 0.02 -0.06 0.03 -0.04 6.97 6.92 1mg8A5 GLN 27 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1mg8A5 LEU 28 H 0.01 -0.03 -0.82 -0.55 8.37 6.99 1mg8A5 LEU 28 HA 0.02 0.04 0.36 -0.75 4.35 4.02 1mg8A5 LEU 28 HB2 -0.00 0.08 -0.15 -0.04 1.64 1.53 1mg8A5 LEU 28 HB3 0.00 0.30 0.07 -0.04 1.64 1.97 1mg8A5 LEU 28 HG -0.01 0.04 -0.10 -0.04 1.64 1.52 1mg8A5 LEU 28 HD13 -0.00 0.00 -0.31 -0.04 0.93 0.58 1mg8A5 LEU 28 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1mg8A5 LYS 29 H 0.02 0.16 -0.51 -0.55 8.42 7.55 1mg8A5 LYS 29 HA 0.05 -0.02 0.34 -0.75 4.32 3.94 1mg8A5 LYS 29 HB2 0.03 -0.04 0.34 -0.04 1.87 2.15 1mg8A5 LYS 29 HB3 0.04 0.02 0.06 -0.04 1.79 1.86 1mg8A5 LYS 29 HG2 0.04 0.50 -0.02 -0.04 1.46 1.94 1mg8A5 LYS 29 HG3 0.04 -0.25 0.03 -0.04 1.46 1.23 1mg8A5 LYS 29 HD2 0.02 0.20 -0.02 -0.04 1.69 1.86 1mg8A5 LYS 29 HD3 0.03 0.01 0.07 -0.04 1.68 1.75 1mg8A5 LYS 29 HE2 0.03 -0.11 0.11 -0.04 2.99 2.98 1mg8A5 LYS 29 HE3 0.02 0.19 0.06 -0.04 2.99 3.22 1mg8A5 GLU 30 H 0.04 0.32 -0.55 -0.55 8.60 7.86 1mg8A5 GLU 30 HA 0.04 -0.00 0.54 -0.75 4.29 4.11 1mg8A5 GLU 30 HB2 0.03 0.20 0.25 -0.04 2.09 2.52 1mg8A5 GLU 30 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1mg8A5 GLU 30 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.26 1mg8A5 GLU 30 HG3 0.02 -0.06 -0.05 -0.04 2.34 2.22 1mg8A5 VAL 31 H 0.05 0.51 0.02 -0.55 8.24 8.27 1mg8A5 VAL 31 HA 0.04 0.06 0.43 -0.75 4.13 3.90 1mg8A5 VAL 31 HB 0.10 0.03 0.14 -0.04 2.12 2.36 1mg8A5 VAL 31 HG13 0.14 -0.01 -0.03 -0.04 0.97 1.04 1mg8A5 VAL 31 HG23 0.04 0.06 0.09 -0.04 0.95 1.11 1mg8A5 VAL 32 H 0.10 0.49 -0.23 -0.55 8.24 8.05 1mg8A5 VAL 32 HA 0.01 0.03 0.35 -0.75 4.13 3.76 1mg8A5 VAL 32 HB 0.09 0.09 -0.02 -0.04 2.12 2.24 1mg8A5 VAL 32 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.59 1mg8A5 VAL 32 HG23 0.12 0.06 -0.05 -0.04 0.95 1.05 1mg8A5 ALA 33 H 0.09 0.13 -0.85 -0.55 8.40 7.22 1mg8A5 ALA 33 HA 0.11 -0.06 0.29 -0.75 4.34 3.92 1mg8A5 ALA 33 HB3 0.05 0.01 0.19 -0.04 1.41 1.62 1mg8A5 LYS 34 H 0.04 0.33 -0.47 -0.55 8.42 7.76 1mg8A5 LYS 34 HA -0.01 0.02 0.47 -0.75 4.32 4.04 1mg8A5 LYS 34 HB2 -0.03 0.05 0.18 -0.04 1.87 2.03 1mg8A5 LYS 34 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.72 1mg8A5 LYS 34 HG2 0.02 0.17 0.37 -0.04 1.46 1.98 1mg8A5 LYS 34 HG3 0.01 -0.11 0.04 -0.04 1.46 1.36 1mg8A5 LYS 34 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1mg8A5 LYS 34 HD3 0.02 -0.09 -0.09 -0.04 1.68 1.47 1mg8A5 LYS 34 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 1mg8A5 LYS 34 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1mg8A5 ARG 35 H -0.05 0.40 -0.02 -0.55 8.46 8.24 1mg8A5 ARG 35 HA -0.12 0.06 0.44 -0.75 4.34 3.97 1mg8A5 ARG 35 HB2 -0.28 0.04 0.09 -0.04 1.90 1.71 1mg8A5 ARG 35 HB3 -0.11 -0.03 0.01 -0.04 1.80 1.64 1mg8A5 ARG 35 HG2 -0.27 -0.01 0.02 -0.04 1.67 1.37 1mg8A5 ARG 35 HG3 -0.14 -0.00 0.01 -0.04 1.67 1.49 1mg8A5 ARG 35 HD2 -0.20 0.10 0.07 -0.04 3.22 3.15 1mg8A5 ARG 35 HD3 -0.99 -0.03 -0.04 -0.04 3.22 2.11 1mg8A5 GLN 36 H -0.00 0.35 -0.50 -0.55 8.47 7.76 1mg8A5 GLN 36 HA -0.76 0.05 0.50 -0.75 4.36 3.39 1mg8A5 GLN 36 HB2 0.14 0.30 0.05 -0.04 2.15 2.60 1mg8A5 GLN 36 HB3 -0.08 -0.04 -0.13 -0.04 2.02 1.73 1mg8A5 GLN 36 HG2 -1.12 -0.00 -0.03 -0.04 2.40 1.20 1mg8A5 GLN 36 HG3 0.18 -0.08 -0.11 -0.04 2.39 2.34 1mg8A5 GLN 36 HE21 -0.27 0.04 0.01 -0.04 6.97 6.71 1mg8A5 GLN 36 HE22 -0.10 -0.01 -0.05 -0.04 7.69 7.50 1mg8A5 GLY 37 H -0.10 0.32 -0.47 -0.55 8.43 7.63 1mg8A5 GLY 37 HA2 -0.06 0.01 0.29 -0.51 4.01 3.74 1mg8A5 GLY 37 HA3 -0.09 0.03 0.47 -0.51 4.01 3.91 1mg8A5 VAL 38 H -0.04 0.40 -0.05 -0.55 8.24 8.01 1mg8A5 VAL 38 HA -0.02 0.11 0.70 -0.75 4.13 4.17 1mg8A5 VAL 38 HB -0.01 -0.03 0.05 -0.04 2.12 2.09 1mg8A5 VAL 38 HG13 -0.05 -0.00 -0.55 -0.04 0.97 0.32 1mg8A5 VAL 38 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.66 1mg8A5 PRO 39 HA 0.01 0.13 0.52 -0.51 4.44 4.60 1mg8A5 PRO 39 HB2 0.01 -0.13 0.08 -0.04 2.28 2.20 1mg8A5 PRO 39 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 1mg8A5 PRO 39 HG2 0.01 -0.08 0.16 -0.04 2.03 2.08 1mg8A5 PRO 39 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1mg8A5 PRO 39 HD2 0.00 0.11 0.24 -0.04 3.68 3.98 1mg8A5 PRO 39 HD3 -0.00 0.25 0.22 -0.04 3.65 4.07 1mg8A5 ALA 40 H 0.02 0.16 0.16 -0.55 8.40 8.19 1mg8A5 ALA 40 HA 0.05 0.17 0.26 -0.75 4.34 4.07 1mg8A5 ALA 40 HB3 0.03 -0.05 -0.23 -0.04 1.41 1.11 1mg8A5 ASP 41 H 0.02 -0.13 -0.76 -0.55 8.40 6.98 1mg8A5 ASP 41 HA 0.02 0.04 0.37 -0.75 4.63 4.32 1mg8A5 ASP 41 HB2 0.02 -0.06 0.06 -0.04 2.71 2.69 1mg8A5 ASP 41 HB3 0.02 -0.08 0.11 -0.04 2.70 2.71 1mg8A5 GLN 42 H 0.02 0.07 0.02 -0.55 8.47 8.03 1mg8A5 GLN 42 HA 0.02 -0.01 0.49 -0.75 4.36 4.11 1mg8A5 GLN 42 HB2 0.02 0.05 0.04 -0.04 2.15 2.23 1mg8A5 GLN 42 HB3 0.02 -0.05 0.14 -0.04 2.02 2.08 1mg8A5 GLN 42 HG2 0.01 -0.06 0.10 -0.04 2.40 2.42 1mg8A5 GLN 42 HG3 0.01 0.01 0.17 -0.04 2.39 2.54 1mg8A5 GLN 42 HE21 0.01 -0.04 0.06 -0.04 6.97 6.96 1mg8A5 GLN 42 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 1mg8A5 LEU 43 H 0.04 0.29 -0.23 -0.55 8.37 7.92 1mg8A5 LEU 43 HA 0.07 0.03 0.26 -0.75 4.35 3.96 1mg8A5 LEU 43 HB2 0.06 0.05 -0.19 -0.04 1.64 1.52 1mg8A5 LEU 43 HB3 0.07 -0.01 -0.09 -0.04 1.64 1.56 1mg8A5 LEU 43 HG 0.13 -0.13 -0.15 -0.04 1.64 1.45 1mg8A5 LEU 43 HD13 0.15 -0.00 -0.22 -0.04 0.93 0.81 1mg8A5 LEU 43 HD23 0.17 0.10 -0.51 -0.04 0.89 0.61 1mg8A5 ARG 44 H 0.07 -0.14 0.20 -0.55 8.46 8.03 1mg8A5 ARG 44 HA 0.04 0.03 0.66 -0.75 4.34 4.32 1mg8A5 ARG 44 HB2 0.05 0.17 -0.09 -0.04 1.90 1.99 1mg8A5 ARG 44 HB3 0.05 -0.08 -0.00 -0.04 1.80 1.73 1mg8A5 ARG 44 HG2 0.04 -0.16 0.01 -0.04 1.67 1.52 1mg8A5 ARG 44 HG3 0.04 0.02 0.27 -0.04 1.67 1.96 1mg8A5 ARG 44 HD2 0.04 0.58 -0.10 -0.04 3.22 3.70 1mg8A5 ARG 44 HD3 0.04 -0.10 -0.08 -0.04 3.22 3.04 1mg8A5 VAL 45 H 0.04 0.17 0.05 -0.55 8.24 7.95 1mg8A5 VAL 45 HA 0.04 0.28 0.49 -0.75 4.13 4.18 1mg8A5 VAL 45 HB 0.02 0.02 -0.04 -0.04 2.12 2.07 1mg8A5 VAL 45 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.60 1mg8A5 VAL 45 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.69 1mg8A5 ILE 46 H 0.08 0.51 0.24 -0.55 8.25 8.53 1mg8A5 ILE 46 HA 0.07 0.23 0.95 -0.75 4.18 4.67 1mg8A5 ILE 46 HB 0.06 0.03 0.07 -0.04 1.89 2.01 1mg8A5 ILE 46 HG12 0.04 -0.05 -0.14 -0.04 1.49 1.30 1mg8A5 ILE 46 HG13 0.05 -0.03 -0.56 -0.04 1.21 0.62 1mg8A5 ILE 46 HG23 0.03 -0.04 -0.44 -0.04 0.93 0.44 1mg8A5 ILE 46 HD13 0.04 0.03 -0.11 -0.04 0.88 0.80 1mg8A5 PHE 47 H 0.20 0.23 0.16 -0.55 8.34 8.37 1mg8A5 PHE 47 HA 0.01 0.14 0.72 -0.75 4.62 4.74 1mg8A5 PHE 47 HB2 -0.01 -0.01 -0.06 -0.04 3.15 3.02 1mg8A5 PHE 47 HB3 -0.01 -0.02 0.12 -0.04 3.06 3.11 1mg8A5 PHE 47 HD2 -0.01 -0.07 -0.20 -0.04 7.28 6.96 1mg8A5 PHE 47 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1mg8A5 PHE 47 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1mg8A5 ALA 48 H -0.67 0.63 0.34 -0.55 8.40 8.14 1mg8A5 ALA 48 HA -0.55 0.04 0.36 -0.75 4.34 3.44 1mg8A5 ALA 48 HB3 -0.93 0.07 0.03 -0.04 1.41 0.54 1mg8A5 GLY 49 H -0.16 0.09 -0.93 -0.55 8.43 6.88 1mg8A5 GLY 49 HA2 -0.09 -0.01 0.13 -0.51 4.01 3.53 1mg8A5 GLY 49 HA3 -0.11 0.12 0.46 -0.51 4.01 3.96 1mg8A5 LYS 50 H -0.03 0.51 -0.45 -0.55 8.42 7.90 1mg8A5 LYS 50 HA 0.01 0.12 0.77 -0.75 4.32 4.47 1mg8A5 LYS 50 HB2 0.13 0.12 0.07 -0.04 1.87 2.16 1mg8A5 LYS 50 HB3 0.08 -0.02 -0.11 -0.04 1.79 1.69 1mg8A5 LYS 50 HG2 0.05 -0.01 -0.03 -0.04 1.46 1.43 1mg8A5 LYS 50 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.39 1mg8A5 LYS 50 HD2 -0.03 0.06 -0.38 -0.04 1.69 1.29 1mg8A5 LYS 50 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 1mg8A5 LYS 50 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1mg8A5 LYS 50 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1mg8A5 GLU 51 H 0.02 0.18 0.06 -0.55 8.60 8.32 1mg8A5 GLU 51 HA 0.03 0.01 0.23 -0.75 4.29 3.80 1mg8A5 GLU 51 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1mg8A5 GLU 51 HB3 0.02 -0.02 0.16 -0.04 1.99 2.12 1mg8A5 GLU 51 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 1mg8A5 GLU 51 HG3 0.02 0.04 -0.38 -0.04 2.34 1.98 1mg8A5 LEU 52 H 0.04 0.15 0.36 -0.55 8.37 8.38 1mg8A5 LEU 52 HA -0.00 0.14 0.83 -0.75 4.35 4.56 1mg8A5 LEU 52 HB2 0.04 -0.04 0.10 -0.04 1.64 1.70 1mg8A5 LEU 52 HB3 0.10 0.08 0.31 -0.04 1.64 2.08 1mg8A5 LEU 52 HG 0.01 0.04 0.08 -0.04 1.64 1.73 1mg8A5 LEU 52 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 1mg8A5 LEU 52 HD23 0.05 -0.00 0.05 -0.04 0.89 0.95 1mg8A5 PRO 53 HA -0.04 0.10 0.32 -0.51 4.44 4.32 1mg8A5 PRO 53 HB2 -0.51 -0.19 0.06 -0.04 2.28 1.60 1mg8A5 PRO 53 HB3 0.00 0.11 0.10 -0.04 2.02 2.19 1mg8A5 PRO 53 HG2 -0.38 -0.11 0.07 -0.04 2.03 1.57 1mg8A5 PRO 53 HG3 -0.03 0.11 0.08 -0.04 2.03 2.14 1mg8A5 PRO 53 HD2 -0.08 0.05 0.22 -0.04 3.68 3.83 1mg8A5 PRO 53 HD3 -0.02 0.43 0.24 -0.04 3.65 4.26 1mg8A5 ASN 54 H -0.03 0.16 0.14 -0.55 8.53 8.27 1mg8A5 ASN 54 HA -0.03 0.03 0.38 -0.75 4.76 4.39 1mg8A5 ASN 54 HB2 0.04 -0.05 0.02 -0.04 2.88 2.85 1mg8A5 ASN 54 HB3 0.02 0.13 0.09 -0.04 2.79 2.99 1mg8A5 ASN 54 HD21 0.04 0.11 0.06 -0.04 7.03 7.20 1mg8A5 ASN 54 HD22 0.07 0.04 0.06 -0.04 7.74 7.87 1mg8A5 HIS 55 H -0.06 0.05 -0.03 -0.55 8.41 7.83 1mg8A5 HIS 55 HA 0.01 0.05 0.56 -0.75 4.63 4.49 1mg8A5 HIS 55 HB2 0.00 0.04 0.02 -0.04 3.26 3.29 1mg8A5 HIS 55 HB3 0.01 -0.00 0.10 -0.04 3.20 3.26 1mg8A5 HIS 55 HD2 0.00 0.02 -0.19 -0.04 6.97 6.76 1mg8A5 HIS 55 HE1 0.01 0.06 0.04 -0.04 7.75 7.81 1mg8A5 LEU 56 H -1.23 -0.06 -0.21 -0.55 8.37 6.32 1mg8A5 LEU 56 HA -0.01 -0.00 0.29 -0.75 4.35 3.87 1mg8A5 LEU 56 HB2 -0.27 0.10 -0.04 -0.04 1.64 1.38 1mg8A5 LEU 56 HB3 -0.11 0.00 0.04 -0.04 1.64 1.54 1mg8A5 LEU 56 HG -0.32 -0.07 0.05 -0.04 1.64 1.26 1mg8A5 LEU 56 HD13 -0.04 0.02 0.01 -0.04 0.93 0.88 1mg8A5 LEU 56 HD23 0.07 -0.01 0.05 -0.04 0.89 0.95 1mg8A5 THR 57 H -0.03 0.05 0.16 -0.55 8.28 7.91 1mg8A5 THR 57 HA -0.03 0.13 0.69 -0.75 4.39 4.43 1mg8A5 THR 57 HB -0.03 0.10 0.23 -0.04 4.32 4.58 1mg8A5 THR 57 HG23 -0.00 0.03 0.12 -0.04 1.22 1.33 1mg8A5 VAL 58 H -0.04 0.01 0.07 -0.55 8.24 7.73 1mg8A5 VAL 58 HA -0.07 0.24 0.39 -0.75 4.13 3.93 1mg8A5 VAL 58 HB -0.04 -0.14 0.15 -0.04 2.12 2.04 1mg8A5 VAL 58 HG13 -0.07 -0.02 -0.28 -0.04 0.97 0.56 1mg8A5 VAL 58 HG23 -0.03 0.02 0.02 -0.04 0.95 0.91 1mg8A5 GLN 59 H -0.05 0.44 -0.02 -0.55 8.47 8.29 1mg8A5 GLN 59 HA -0.11 0.02 0.57 -0.75 4.36 4.10 1mg8A5 GLN 59 HB2 -0.05 0.03 0.20 -0.04 2.15 2.29 1mg8A5 GLN 59 HB3 -0.05 0.09 0.16 -0.04 2.02 2.18 1mg8A5 GLN 59 HG2 -0.07 -0.11 -0.01 -0.04 2.40 2.17 1mg8A5 GLN 59 HG3 -0.04 -0.01 0.07 -0.04 2.39 2.36 1mg8A5 GLN 59 HE21 -0.04 -0.04 0.02 -0.04 6.97 6.87 1mg8A5 GLN 59 HE22 -0.04 0.07 -0.00 -0.04 7.69 7.67 1mg8A5 ASN 60 H -0.08 0.36 -0.96 -0.55 8.53 7.31 1mg8A5 ASN 60 HA -0.04 0.15 0.59 -0.75 4.76 4.70 1mg8A5 ASN 60 HB2 -0.05 -0.03 0.16 -0.04 2.88 2.92 1mg8A5 ASN 60 HB3 -0.06 0.03 0.09 -0.04 2.79 2.81 1mg8A5 ASN 60 HD21 0.01 0.07 0.04 -0.04 7.03 7.11 1mg8A5 ASN 60 HD22 -0.01 -0.12 0.09 -0.04 7.74 7.65 1mg8A5 CYS 61 H -0.09 0.19 0.03 -0.55 8.50 8.08 1mg8A5 CYS 61 HA -0.03 0.13 0.45 -0.75 4.58 4.37 1mg8A5 CYS 61 HB2 0.01 0.04 0.06 -0.04 2.97 3.04 1mg8A5 CYS 61 HB3 -0.07 -0.04 0.11 -0.04 2.97 2.93 1mg8A5 ASP 62 H -0.17 -0.15 -0.60 -0.55 8.40 6.93 1mg8A5 ASP 62 HA -0.15 -0.00 0.05 -0.75 4.63 3.77 1mg8A5 ASP 62 HB2 -0.16 0.16 0.42 -0.04 2.71 3.09 1mg8A5 ASP 62 HB3 -0.12 -0.06 0.16 -0.04 2.70 2.64 1mg8A5 LEU 63 H -0.30 0.14 0.15 -0.55 8.37 7.81 1mg8A5 LEU 63 HA -0.95 0.04 0.33 -0.75 4.35 3.01 1mg8A5 LEU 63 HB2 -0.18 -0.05 0.13 -0.04 1.64 1.50 1mg8A5 LEU 63 HB3 -0.16 0.01 -0.14 -0.04 1.64 1.30 1mg8A5 LEU 63 HG -0.43 -0.07 -0.00 -0.04 1.64 1.10 1mg8A5 LEU 63 HD13 -0.10 -0.09 0.14 -0.04 0.93 0.84 1mg8A5 LEU 63 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.76 1mg8A5 GLU 64 H -0.15 -0.05 -0.25 -0.55 8.60 7.60 1mg8A5 GLU 64 HA -0.07 -0.20 0.22 -0.75 4.29 3.48 1mg8A5 GLU 64 HB2 -0.11 0.43 -0.42 -0.04 2.09 1.95 1mg8A5 GLU 64 HB3 -0.06 0.04 -0.02 -0.04 1.99 1.91 1mg8A5 GLU 64 HG2 -0.06 -0.09 -0.02 -0.04 2.34 2.13 1mg8A5 GLU 64 HG3 -0.10 -0.15 -0.22 -0.04 2.34 1.83 1mg8A5 GLN 65 H -0.04 -0.06 0.01 -0.55 8.47 7.84 1mg8A5 GLN 65 HA -0.03 -0.02 0.15 -0.75 4.36 3.70 1mg8A5 GLN 65 HB2 -0.02 0.04 -0.02 -0.04 2.15 2.11 1mg8A5 GLN 65 HB3 -0.02 -0.18 0.15 -0.04 2.02 1.93 1mg8A5 GLN 65 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 1mg8A5 GLN 65 HG3 -0.03 -0.11 0.09 -0.04 2.39 2.30 1mg8A5 GLN 65 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.79 1mg8A5 GLN 65 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.66 1mg8A5 GLN 66 H -0.01 0.09 -0.10 -0.55 8.47 7.90 1mg8A5 GLN 66 HA 0.01 -0.08 0.51 -0.75 4.36 4.05 1mg8A5 GLN 66 HB2 -0.01 -0.14 -0.31 -0.04 2.15 1.65 1mg8A5 GLN 66 HB3 -0.00 0.21 0.40 -0.04 2.02 2.59 1mg8A5 GLN 66 HG2 -0.01 -0.02 -0.07 -0.04 2.40 2.25 1mg8A5 GLN 66 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 1mg8A5 GLN 66 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.85 1mg8A5 GLN 66 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 1mg8A5 SER 67 H 0.07 -0.15 0.19 -0.55 8.46 8.02 1mg8A5 SER 67 HA 0.23 0.12 0.55 -0.75 4.49 4.64 1mg8A5 SER 67 HB2 0.04 0.34 0.09 -0.04 3.95 4.38 1mg8A5 SER 67 HB3 0.03 -0.06 -0.48 -0.04 3.93 3.37 1mg8A5 ILE 68 H 0.16 0.20 0.15 -0.55 8.25 8.21 1mg8A5 ILE 68 HA 0.16 0.25 0.89 -0.75 4.18 4.73 1mg8A5 ILE 68 HB -0.00 -0.02 0.22 -0.04 1.89 2.05 1mg8A5 ILE 68 HG12 0.04 0.02 0.01 -0.04 1.49 1.51 1mg8A5 ILE 68 HG13 0.37 0.06 0.02 -0.04 1.21 1.61 1mg8A5 ILE 68 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 1mg8A5 ILE 68 HD13 0.02 -0.02 -0.23 -0.04 0.88 0.60 1mg8A5 VAL 69 H 0.00 0.62 0.44 -0.55 8.24 8.75 1mg8A5 VAL 69 HA 0.05 0.12 0.89 -0.75 4.13 4.43 1mg8A5 VAL 69 HB -0.03 -0.07 -0.17 -0.04 2.12 1.80 1mg8A5 VAL 69 HG13 0.11 -0.04 -0.46 -0.04 0.97 0.54 1mg8A5 VAL 69 HG23 -0.02 0.05 -0.18 -0.04 0.95 0.75 1mg8A5 HIS 70 H 0.09 0.31 0.18 -0.55 8.41 8.45 1mg8A5 HIS 70 HA -0.02 0.24 1.05 -0.75 4.63 5.15 1mg8A5 HIS 70 HB2 -0.04 -0.04 -0.02 -0.04 3.26 3.13 1mg8A5 HIS 70 HB3 -0.01 -0.06 0.22 -0.04 3.20 3.30 1mg8A5 HIS 70 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.90 1mg8A5 HIS 70 HE1 0.02 -0.02 0.03 -0.04 7.75 7.74 1mg8A5 ILE 71 H -0.19 0.42 0.08 -0.55 8.25 8.01 1mg8A5 ILE 71 HA 0.03 0.34 0.56 -0.75 4.18 4.35 1mg8A5 ILE 71 HB 0.07 -0.05 -0.15 -0.04 1.89 1.71 1mg8A5 ILE 71 HG12 0.43 -0.13 -0.03 -0.04 1.49 1.72 1mg8A5 ILE 71 HG13 0.08 0.08 -0.19 -0.04 1.21 1.14 1mg8A5 ILE 71 HG23 -0.13 0.04 -0.42 -0.04 0.93 0.37 1mg8A5 ILE 71 HD13 0.20 0.01 -0.27 -0.04 0.88 0.78 1mg8A5 VAL 72 H 0.07 0.06 0.33 -0.55 8.24 8.15 1mg8A5 VAL 72 HA 0.06 0.14 0.88 -0.75 4.13 4.45 1mg8A5 VAL 72 HB 0.08 0.01 0.11 -0.04 2.12 2.27 1mg8A5 VAL 72 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1mg8A5 VAL 72 HG23 0.18 0.06 -0.27 -0.04 0.95 0.88 1mg8A5 GLN 73 H 0.04 0.17 0.09 -0.55 8.47 8.22 1mg8A5 GLN 73 HA 0.04 0.41 0.51 -0.75 4.36 4.56 1mg8A5 GLN 73 HB2 0.03 -0.06 -0.21 -0.04 2.15 1.88 1mg8A5 GLN 73 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 1mg8A5 GLN 73 HG2 0.01 0.05 -0.21 -0.04 2.40 2.21 1mg8A5 GLN 73 HG3 0.01 -0.05 -0.16 -0.04 2.39 2.15 1mg8A5 GLN 73 HE21 0.00 0.37 -0.36 -0.04 6.97 6.94 1mg8A5 GLN 73 HE22 -0.01 -0.08 -0.08 -0.04 7.69 7.48 1mg8A5 ARG 74 H 0.02 0.17 0.14 -0.55 8.46 8.24 1mg8A5 ARG 74 HA 0.02 0.07 0.38 -0.75 4.34 4.06 1mg8A5 ARG 74 HB2 0.02 -0.08 0.20 -0.04 1.90 1.99 1mg8A5 ARG 74 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1mg8A5 ARG 74 HG2 0.02 0.06 0.04 -0.04 1.67 1.74 1mg8A5 ARG 74 HG3 0.02 -0.02 0.02 -0.04 1.67 1.64 1mg8A5 ARG 74 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.11 1mg8A5 ARG 74 HD3 0.01 0.08 -0.03 -0.04 3.22 3.24 1mg8A5 PRO 75 HA 0.00 0.02 0.51 -0.51 4.44 4.46 1mg8A5 PRO 75 HB2 0.01 0.06 0.04 -0.04 2.28 2.34 1mg8A5 PRO 75 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 1mg8A5 PRO 75 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 1mg8A5 PRO 75 HG3 0.02 0.02 0.13 -0.04 2.03 2.16 1mg8A5 PRO 75 HD2 0.02 -0.00 0.22 -0.04 3.68 3.87 1mg8A5 PRO 75 HD3 0.02 0.34 0.32 -0.04 3.65 4.29 1mg8A5 ARG 76 H -0.00 0.09 0.15 -0.55 8.46 8.14 1mg8A5 ARG 76 HA 0.00 0.06 0.35 -0.75 4.34 3.99 1mg8A5 ARG 76 HB2 -0.00 0.02 -0.06 -0.04 1.90 1.81 1mg8A5 ARG 76 HB3 -0.00 -0.03 0.08 -0.04 1.80 1.81 1mg8A5 ARG 76 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 1mg8A5 ARG 76 HG3 -0.00 0.01 0.11 -0.04 1.67 1.75 1mg8A5 ARG 76 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1mg8A5 ARG 76 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 1mg8A5 ARG 77 H 0.00 0.08 0.10 -0.55 8.46 8.09 1mg8A5 ARG 77 HA 0.00 0.05 0.36 -0.75 4.34 4.00 1mg8A5 ARG 77 HB2 0.00 -0.03 0.20 -0.04 1.90 2.03 1mg8A5 ARG 77 HB3 0.00 0.01 0.18 -0.04 1.80 1.94 1mg8A5 ARG 77 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 1mg8A5 ARG 77 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 1mg8A5 ARG 77 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 1mg8A5 ARG 77 HD3 0.00 -0.02 0.06 -0.04 3.22 3.22 1mg8A5 ARG 78 H 0.00 0.27 0.23 -0.55 8.46 8.41 1mg8A5 ARG 78 HA -0.00 0.08 0.24 -0.75 4.34 3.91 1mg8A5 ARG 78 HB2 -0.00 0.08 0.06 -0.04 1.90 2.00 1mg8A5 ARG 78 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 1mg8A5 ARG 78 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 1mg8A5 ARG 78 HG3 -0.00 0.00 0.02 -0.04 1.67 1.65 1mg8A5 ARG 78 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 1mg8A5 ARG 78 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17