============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 -21.695 3.368 65.315 -99.200 -91.000 HIS 23 0.900 -25.413 8.137 49.980 -99.200 -91.000 PHE 44 1.000 -14.467 9.146 47.453 -99.200 -91.000 TYR 45 0.840 -20.424 14.724 44.380 -99.200 -91.000 TYR 47 0.840 -21.325 16.971 52.748 -99.200 -91.000 TYR 48 0.840 -13.158 20.914 51.793 -99.200 -91.000 PHE 65 1.000 -22.763 12.924 66.254 -99.200 -91.000 TRP 79 1.040 -10.218 11.271 66.361 -99.200 -91.000 TRP6 79 1.020 -8.782 12.433 64.880 -99.200 -91.000 HIS 82 0.900 -23.334 5.233 69.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1is8M1 MET 1 HA 0.08 -0.04 0.22 -0.75 4.52 4.02 1is8M1 MET 1 HB2 0.07 -0.03 0.17 -0.04 2.15 2.32 1is8M1 MET 1 HB3 0.09 0.02 0.11 -0.04 2.03 2.21 1is8M1 MET 1 HG2 0.05 0.01 0.07 -0.04 2.63 2.73 1is8M1 MET 1 HG3 0.04 -0.01 0.07 -0.04 2.56 2.61 1is8M1 MET 1 HE3 0.06 0.02 0.04 -0.04 2.10 2.18 1is8M1 PRO 2 HA -0.13 -0.00 0.63 -0.51 4.44 4.42 1is8M1 PRO 2 HB2 -0.10 -0.01 0.01 -0.04 2.28 2.14 1is8M1 PRO 2 HB3 -0.10 0.13 0.11 -0.04 2.02 2.11 1is8M1 PRO 2 HG2 0.13 -0.02 0.07 -0.04 2.03 2.17 1is8M1 PRO 2 HG3 0.09 0.06 0.07 -0.04 2.03 2.21 1is8M1 PRO 2 HD2 0.11 0.05 0.21 -0.04 3.68 4.00 1is8M1 PRO 2 HD3 0.04 0.20 0.16 -0.04 3.65 4.01 1is8M1 TYR 3 H 0.24 0.09 -0.07 -0.55 8.29 8.00 1is8M1 TYR 3 HA 0.25 0.39 1.21 -0.75 4.56 5.65 1is8M1 TYR 3 HB2 0.10 -0.06 0.07 -0.04 3.06 3.13 1is8M1 TYR 3 HB3 0.10 0.01 -0.02 -0.04 2.98 3.03 1is8M1 TYR 3 HD2 0.11 0.05 -0.02 -0.04 7.15 7.25 1is8M1 TYR 3 HE2 -0.03 -0.01 -0.07 -0.04 6.85 6.71 1is8M1 LEU 4 H 0.30 0.69 0.38 -0.55 8.37 9.18 1is8M1 LEU 4 HA 0.08 0.11 0.80 -0.75 4.35 4.58 1is8M1 LEU 4 HB2 -0.11 0.05 -0.25 -0.04 1.64 1.28 1is8M1 LEU 4 HB3 -0.10 -0.09 -0.07 -0.04 1.64 1.33 1is8M1 LEU 4 HG -0.14 0.04 -0.04 -0.04 1.64 1.46 1is8M1 LEU 4 HD13 -0.09 0.01 0.03 -0.04 0.93 0.84 1is8M1 LEU 4 HD23 -0.87 -0.00 -0.12 -0.04 0.89 -0.14 1is8M1 LEU 5 H 0.05 0.23 0.12 -0.55 8.37 8.23 1is8M1 LEU 5 HA 0.12 0.41 1.15 -0.75 4.35 5.27 1is8M1 LEU 5 HB2 0.07 -0.07 0.07 -0.04 1.64 1.66 1is8M1 LEU 5 HB3 0.07 0.03 -0.03 -0.04 1.64 1.67 1is8M1 LEU 5 HG 0.08 -0.06 -0.31 -0.04 1.64 1.31 1is8M1 LEU 5 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1is8M1 LEU 5 HD23 0.05 0.03 -0.02 -0.04 0.89 0.92 1is8M1 ILE 6 H 0.19 0.46 0.35 -0.55 8.25 8.71 1is8M1 ILE 6 HA 0.11 0.36 0.97 -0.75 4.18 4.87 1is8M1 ILE 6 HB 0.06 0.08 0.13 -0.04 1.89 2.11 1is8M1 ILE 6 HG12 0.17 -0.03 -0.01 -0.04 1.49 1.58 1is8M1 ILE 6 HG13 0.39 -0.04 -0.26 -0.04 1.21 1.26 1is8M1 ILE 6 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.67 1is8M1 ILE 6 HD13 -0.30 -0.01 -0.15 -0.04 0.88 0.38 1is8M1 SER 7 H 0.17 0.47 0.40 -0.55 8.46 8.96 1is8M1 SER 7 HA 0.43 0.24 0.87 -0.75 4.49 5.28 1is8M1 SER 7 HB2 0.09 0.05 0.07 -0.04 3.95 4.12 1is8M1 SER 7 HB3 0.12 -0.00 -0.27 -0.04 3.93 3.73 1is8M1 THR 8 H 0.21 0.53 0.45 -0.55 8.28 8.92 1is8M1 THR 8 HA 0.12 0.17 0.83 -0.75 4.39 4.76 1is8M1 THR 8 HB 0.21 -0.07 0.01 -0.04 4.32 4.43 1is8M1 THR 8 HG23 0.28 -0.02 -0.11 -0.04 1.22 1.33 1is8M1 GLN 9 H 0.07 0.31 0.25 -0.55 8.47 8.54 1is8M1 GLN 9 HA 0.04 0.30 1.33 -0.75 4.36 5.27 1is8M1 GLN 9 HB2 0.03 0.01 0.08 -0.04 2.15 2.22 1is8M1 GLN 9 HB3 0.02 -0.01 0.09 -0.04 2.02 2.09 1is8M1 GLN 9 HG2 0.03 0.02 -0.14 -0.04 2.40 2.27 1is8M1 GLN 9 HG3 0.05 -0.09 -0.32 -0.04 2.39 1.98 1is8M1 GLN 9 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1is8M1 GLN 9 HE22 0.02 -0.03 -0.10 -0.04 7.69 7.54 1is8M1 ILE 10 H 0.02 0.53 0.28 -0.55 8.25 8.52 1is8M1 ILE 10 HA 0.01 -0.02 0.48 -0.75 4.18 3.90 1is8M1 ILE 10 HB 0.02 0.19 0.02 -0.04 1.89 2.08 1is8M1 ILE 10 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 1is8M1 ILE 10 HG13 0.01 -0.08 -0.10 -0.04 1.21 0.99 1is8M1 ILE 10 HG23 0.01 -0.02 -0.05 -0.04 0.93 0.84 1is8M1 ILE 10 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1is8M1 ARG 11 H 0.04 0.98 0.37 -0.55 8.46 9.30 1is8M1 ARG 11 HA 0.04 0.09 0.83 -0.75 4.34 4.54 1is8M1 ARG 11 HB2 0.03 0.07 0.07 -0.04 1.90 2.03 1is8M1 ARG 11 HB3 0.04 -0.14 -0.02 -0.04 1.80 1.64 1is8M1 ARG 11 HG2 0.02 0.08 -0.20 -0.04 1.67 1.53 1is8M1 ARG 11 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.62 1is8M1 ARG 11 HD2 0.03 -0.16 0.12 -0.04 3.22 3.17 1is8M1 ARG 11 HD3 0.02 0.12 0.19 -0.04 3.22 3.51 1is8M1 MET 12 H 0.07 0.12 0.11 -0.55 8.47 8.22 1is8M1 MET 12 HA 0.15 0.26 0.66 -0.75 4.52 4.83 1is8M1 MET 12 HB2 0.22 -0.01 0.03 -0.04 2.15 2.35 1is8M1 MET 12 HB3 0.16 0.02 0.00 -0.04 2.03 2.17 1is8M1 MET 12 HG2 0.07 -0.03 0.09 -0.04 2.63 2.72 1is8M1 MET 12 HG3 0.08 0.01 -0.10 -0.04 2.56 2.52 1is8M1 MET 12 HE3 0.06 0.00 -0.03 -0.04 2.10 2.09 1is8M1 GLU 13 H 0.05 0.06 -0.02 -0.55 8.60 8.14 1is8M1 GLU 13 HA 0.04 0.11 0.62 -0.75 4.29 4.30 1is8M1 GLU 13 HB2 0.02 0.03 0.15 -0.04 2.09 2.25 1is8M1 GLU 13 HB3 0.03 -0.00 0.09 -0.04 1.99 2.07 1is8M1 GLU 13 HG2 0.03 0.04 0.00 -0.04 2.34 2.36 1is8M1 GLU 13 HG3 0.02 0.03 0.02 -0.04 2.34 2.38 1is8M1 VAL 14 H 0.05 0.30 -0.45 -0.55 8.24 7.58 1is8M1 VAL 14 HA 0.02 0.10 0.80 -0.75 4.13 4.29 1is8M1 VAL 14 HB 0.02 -0.06 -0.14 -0.04 2.12 1.90 1is8M1 VAL 14 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 1is8M1 VAL 14 HG23 0.02 0.07 0.04 -0.04 0.95 1.04 1is8M1 GLY 15 H 0.03 0.09 0.01 -0.55 8.43 8.01 1is8M1 GLY 15 HA2 0.05 0.22 0.40 -0.51 4.01 4.17 1is8M1 GLY 15 HA3 0.04 0.12 0.06 -0.51 4.01 3.72 1is8M1 PRO 16 HA 0.09 0.17 0.48 -0.51 4.44 4.66 1is8M1 PRO 16 HB2 0.12 -0.02 0.01 -0.04 2.28 2.35 1is8M1 PRO 16 HB3 0.11 -0.02 0.07 -0.04 2.02 2.13 1is8M1 PRO 16 HG2 0.02 -0.02 0.04 -0.04 2.03 2.02 1is8M1 PRO 16 HG3 -0.05 -0.01 0.05 -0.04 2.03 1.99 1is8M1 PRO 16 HD2 0.02 0.11 0.40 -0.04 3.68 4.17 1is8M1 PRO 16 HD3 0.02 0.05 0.18 -0.04 3.65 3.85 1is8M1 THR 17 H 0.12 0.67 0.38 -0.55 8.28 8.89 1is8M1 THR 17 HA 0.10 0.33 1.14 -0.75 4.39 5.21 1is8M1 THR 17 HB 0.03 -0.09 0.05 -0.04 4.32 4.27 1is8M1 THR 17 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 1is8M1 MET 18 H 0.12 0.60 0.34 -0.55 8.47 8.99 1is8M1 MET 18 HA 0.17 0.08 0.78 -0.75 4.52 4.80 1is8M1 MET 18 HB2 0.12 -0.08 0.17 -0.04 2.15 2.33 1is8M1 MET 18 HB3 0.13 0.02 0.08 -0.04 2.03 2.23 1is8M1 MET 18 HG2 0.10 0.04 -0.02 -0.04 2.63 2.71 1is8M1 MET 18 HG3 0.10 -0.02 -0.05 -0.04 2.56 2.55 1is8M1 MET 18 HE3 0.17 0.01 -0.09 -0.04 2.10 2.14 1is8M1 VAL 19 H 0.14 0.67 0.46 -0.55 8.24 8.97 1is8M1 VAL 19 HA 0.05 0.23 1.15 -0.75 4.13 4.80 1is8M1 VAL 19 HB -0.04 -0.02 0.06 -0.04 2.12 2.08 1is8M1 VAL 19 HG13 -0.00 0.03 -0.26 -0.04 0.97 0.69 1is8M1 VAL 19 HG23 0.04 -0.00 -0.24 -0.04 0.95 0.70 1is8M1 GLY 20 H 0.17 0.28 0.31 -0.55 8.43 8.65 1is8M1 GLY 20 HA2 0.10 0.10 0.49 -0.51 4.01 4.19 1is8M1 GLY 20 HA3 0.13 0.07 0.41 -0.51 4.01 4.11 1is8M1 ASP 21 H 0.17 0.15 0.16 -0.55 8.40 8.33 1is8M1 ASP 21 HA 0.19 0.29 0.96 -0.75 4.63 5.32 1is8M1 ASP 21 HB2 0.08 -0.07 0.20 -0.04 2.71 2.88 1is8M1 ASP 21 HB3 0.08 0.08 0.05 -0.04 2.70 2.87 1is8M1 GLU 22 H 0.08 0.24 0.17 -0.55 8.60 8.55 1is8M1 GLU 22 HA 0.04 0.07 0.29 -0.75 4.29 3.93 1is8M1 GLU 22 HB2 0.08 -0.11 0.21 -0.04 2.09 2.22 1is8M1 GLU 22 HB3 -0.28 0.01 0.14 -0.04 1.99 1.81 1is8M1 GLU 22 HG2 -0.33 0.06 -0.15 -0.04 2.34 1.87 1is8M1 GLU 22 HG3 -0.15 0.00 0.08 -0.04 2.34 2.23 1is8M1 HIS 23 H 0.02 0.00 -0.37 -0.55 8.41 7.51 1is8M1 HIS 23 HA 0.08 0.26 0.85 -0.75 4.63 5.07 1is8M1 HIS 23 HB2 0.07 -0.03 0.05 -0.04 3.26 3.31 1is8M1 HIS 23 HB3 0.05 0.04 0.18 -0.04 3.20 3.43 1is8M1 HIS 23 HD2 0.05 -0.00 -0.00 -0.04 6.97 6.98 1is8M1 HIS 23 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 1is8M1 SER 24 H 0.19 0.41 -0.34 -0.55 8.46 8.17 1is8M1 SER 24 HA 0.06 0.13 0.66 -0.75 4.49 4.58 1is8M1 SER 24 HB2 -0.08 0.11 0.01 -0.04 3.95 3.94 1is8M1 SER 24 HB3 -0.11 0.04 0.08 -0.04 3.93 3.90 1is8M1 ASP 25 H -0.02 0.15 0.15 -0.55 8.40 8.14 1is8M1 ASP 25 HA -0.01 0.17 0.49 -0.75 4.63 4.53 1is8M1 ASP 25 HB2 0.02 0.15 0.18 -0.04 2.71 3.01 1is8M1 ASP 25 HB3 -0.02 -0.04 0.21 -0.04 2.70 2.81 1is8M1 PRO 26 HA -0.14 0.09 0.35 -0.51 4.44 4.22 1is8M1 PRO 26 HB2 -0.01 -0.02 0.07 -0.04 2.28 2.29 1is8M1 PRO 26 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1is8M1 PRO 26 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 1is8M1 PRO 26 HG3 0.02 0.13 0.10 -0.04 2.03 2.24 1is8M1 PRO 26 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 1is8M1 PRO 26 HD3 0.01 0.36 0.34 -0.04 3.65 4.31 1is8M1 GLU 27 H -0.03 0.14 -0.16 -0.55 8.60 8.01 1is8M1 GLU 27 HA -0.03 0.10 0.40 -0.75 4.29 4.01 1is8M1 GLU 27 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 1is8M1 GLU 27 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 1is8M1 GLU 27 HG2 -0.01 0.02 0.02 -0.04 2.34 2.33 1is8M1 GLU 27 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.32 1is8M1 LEU 28 H -0.04 0.09 -0.17 -0.55 8.37 7.71 1is8M1 LEU 28 HA -0.02 0.08 0.37 -0.75 4.35 4.02 1is8M1 LEU 28 HB2 0.01 -0.00 0.10 -0.04 1.64 1.71 1is8M1 LEU 28 HB3 -0.07 0.07 0.10 -0.04 1.64 1.70 1is8M1 LEU 28 HG -0.11 0.01 -0.20 -0.04 1.64 1.30 1is8M1 LEU 28 HD13 0.01 0.00 -0.00 -0.04 0.93 0.91 1is8M1 LEU 28 HD23 -0.10 0.01 -0.02 -0.04 0.89 0.74 1is8M1 MET 29 H -0.17 0.53 -0.24 -0.55 8.47 8.04 1is8M1 MET 29 HA -0.18 0.02 0.29 -0.75 4.52 3.90 1is8M1 MET 29 HB2 -0.36 0.12 0.02 -0.04 2.15 1.88 1is8M1 MET 29 HB3 -0.46 -0.03 -0.11 -0.04 2.03 1.38 1is8M1 MET 29 HG2 -0.44 0.28 -0.18 -0.04 2.63 2.24 1is8M1 MET 29 HG3 -1.64 -0.02 -0.24 -0.04 2.56 0.62 1is8M1 MET 29 HE3 -0.15 -0.02 -0.11 -0.04 2.10 1.79 1is8M1 GLN 30 H -0.09 0.50 -0.24 -0.55 8.47 8.10 1is8M1 GLN 30 HA -0.03 0.04 0.44 -0.75 4.36 4.05 1is8M1 GLN 30 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 1is8M1 GLN 30 HB3 -0.03 0.09 0.20 -0.04 2.02 2.24 1is8M1 GLN 30 HG2 -0.02 0.00 -0.09 -0.04 2.40 2.25 1is8M1 GLN 30 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1is8M1 GLN 30 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1is8M1 GLN 30 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.64 1is8M1 GLN 31 H -0.04 0.72 -0.00 -0.55 8.47 8.60 1is8M1 GLN 31 HA -0.02 -0.02 0.36 -0.75 4.36 3.93 1is8M1 GLN 31 HB2 -0.03 0.09 0.13 -0.04 2.15 2.31 1is8M1 GLN 31 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 1is8M1 GLN 31 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 1is8M1 GLN 31 HG3 -0.02 0.17 0.02 -0.04 2.39 2.52 1is8M1 GLN 31 HE21 0.01 0.01 -0.09 -0.04 6.97 6.86 1is8M1 GLN 31 HE22 -0.01 -0.10 -0.29 -0.04 7.69 7.26 1is8M1 LEU 32 H -0.06 0.39 -0.47 -0.55 8.37 7.69 1is8M1 LEU 32 HA -0.04 0.07 0.57 -0.75 4.35 4.19 1is8M1 LEU 32 HB2 -0.07 0.06 0.07 -0.04 1.64 1.66 1is8M1 LEU 32 HB3 -0.06 -0.11 0.01 -0.04 1.64 1.45 1is8M1 LEU 32 HG -0.07 0.16 -0.05 -0.04 1.64 1.63 1is8M1 LEU 32 HD13 -0.10 -0.03 -0.09 -0.04 0.93 0.66 1is8M1 LEU 32 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 1is8M1 GLY 33 H -0.04 0.41 -0.29 -0.55 8.43 7.96 1is8M1 GLY 33 HA2 -0.03 0.03 0.34 -0.51 4.01 3.85 1is8M1 GLY 33 HA3 -0.04 -0.01 0.55 -0.51 4.01 4.00 1is8M1 ALA 34 H -0.05 0.48 0.01 -0.55 8.40 8.29 1is8M1 ALA 34 HA -0.12 0.18 0.59 -0.75 4.34 4.24 1is8M1 ALA 34 HB3 0.01 -0.05 -0.06 -0.04 1.41 1.27 1is8M1 SER 35 H -0.42 0.51 0.40 -0.55 8.46 8.41 1is8M1 SER 35 HA -0.07 0.15 0.84 -0.75 4.49 4.65 1is8M1 SER 35 HB2 -0.91 -0.06 0.06 -0.04 3.95 3.00 1is8M1 SER 35 HB3 -0.13 0.02 0.11 -0.04 3.93 3.88 1is8M1 LYS 36 H -0.03 0.17 0.20 -0.55 8.42 8.20 1is8M1 LYS 36 HA -0.25 0.36 1.01 -0.75 4.32 4.69 1is8M1 LYS 36 HB2 -0.38 0.02 -0.08 -0.04 1.87 1.39 1is8M1 LYS 36 HB3 -0.11 -0.02 0.05 -0.04 1.79 1.67 1is8M1 LYS 36 HG2 -0.08 -0.04 -0.13 -0.04 1.46 1.17 1is8M1 LYS 36 HG3 -0.58 -0.00 -0.08 -0.04 1.46 0.76 1is8M1 LYS 36 HD2 -0.39 0.03 -0.10 -0.04 1.69 1.20 1is8M1 LYS 36 HD3 -0.21 -0.01 -0.06 -0.04 1.68 1.35 1is8M1 LYS 36 HE2 -0.73 -0.04 -0.06 -0.04 2.99 2.12 1is8M1 LYS 36 HE3 -0.34 -0.05 -0.11 -0.04 2.99 2.45 1is8M1 ARG 37 H 0.01 0.39 0.36 -0.55 8.46 8.67 1is8M1 ARG 37 HA 0.08 0.07 0.41 -0.75 4.34 4.15 1is8M1 ARG 37 HB2 0.02 -0.03 0.08 -0.04 1.90 1.93 1is8M1 ARG 37 HB3 0.17 0.15 -0.31 -0.04 1.80 1.77 1is8M1 ARG 37 HG2 0.08 0.04 -0.13 -0.04 1.67 1.62 1is8M1 ARG 37 HG3 -0.07 -0.09 -0.48 -0.04 1.67 0.99 1is8M1 ARG 37 HD2 -0.11 -0.01 -0.13 -0.04 3.22 2.93 1is8M1 ARG 37 HD3 -0.01 0.04 -0.16 -0.04 3.22 3.05 1is8M1 ARG 38 H -0.12 0.25 0.07 -0.55 8.46 8.11 1is8M1 ARG 38 HA -0.40 0.23 1.00 -0.75 4.34 4.42 1is8M1 ARG 38 HB2 -1.32 -0.06 -0.13 -0.04 1.90 0.34 1is8M1 ARG 38 HB3 -0.49 -0.04 0.09 -0.04 1.80 1.32 1is8M1 ARG 38 HG2 -0.38 0.07 -0.29 -0.04 1.67 1.03 1is8M1 ARG 38 HG3 -0.59 0.20 -0.05 -0.04 1.67 1.19 1is8M1 ARG 38 HD2 -0.34 0.16 -0.05 -0.04 3.22 2.95 1is8M1 ARG 38 HD3 -0.80 -0.11 -0.23 -0.04 3.22 2.04 1is8M1 VAL 39 H -0.30 0.16 0.05 -0.55 8.24 7.60 1is8M1 VAL 39 HA -0.14 0.01 0.43 -0.75 4.13 3.68 1is8M1 VAL 39 HB -0.22 -0.02 0.06 -0.04 2.12 1.90 1is8M1 VAL 39 HG13 -0.10 0.06 -0.03 -0.04 0.97 0.86 1is8M1 VAL 39 HG23 -0.14 0.01 0.00 -0.04 0.95 0.77 1is8M1 LEU 40 H -0.11 0.08 0.21 -0.55 8.37 8.01 1is8M1 LEU 40 HA -0.11 0.06 0.43 -0.75 4.35 3.97 1is8M1 LEU 40 HB2 -0.07 -0.01 0.21 -0.04 1.64 1.73 1is8M1 LEU 40 HB3 -0.06 0.01 0.05 -0.04 1.64 1.60 1is8M1 LEU 40 HG -0.05 0.02 0.08 -0.04 1.64 1.64 1is8M1 LEU 40 HD13 -0.04 0.00 0.00 -0.04 0.93 0.85 1is8M1 LEU 40 HD23 -0.05 -0.00 0.03 -0.04 0.89 0.82 1is8M1 GLY 41 H -0.09 0.15 0.15 -0.55 8.43 8.09 1is8M1 GLY 41 HA2 -0.05 -0.02 0.36 -0.51 4.01 3.78 1is8M1 GLY 41 HA3 -0.06 0.14 0.66 -0.51 4.01 4.25 1is8M1 ASN 42 H -0.18 0.59 -0.36 -0.55 8.53 8.03 1is8M1 ASN 42 HA -0.08 0.08 0.69 -0.75 4.76 4.70 1is8M1 ASN 42 HB2 -0.50 0.16 0.11 -0.04 2.88 2.60 1is8M1 ASN 42 HB3 -0.98 -0.08 0.05 -0.04 2.79 1.74 1is8M1 ASN 42 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.88 1is8M1 ASN 42 HD22 -0.41 -0.04 -0.01 -0.04 7.74 7.25 1is8M1 ASN 43 H 0.07 0.14 0.11 -0.55 8.53 8.30 1is8M1 ASN 43 HA -0.06 0.18 0.69 -0.75 4.76 4.81 1is8M1 ASN 43 HB2 0.06 -0.00 0.20 -0.04 2.88 3.10 1is8M1 ASN 43 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 1is8M1 ASN 43 HD21 0.09 -0.01 0.01 -0.04 7.03 7.09 1is8M1 ASN 43 HD22 0.07 0.01 0.05 -0.04 7.74 7.82 1is8M1 PHE 44 H -0.48 0.29 -0.36 -0.55 8.34 7.24 1is8M1 PHE 44 HA -0.01 0.09 0.59 -0.75 4.62 4.53 1is8M1 PHE 44 HB2 0.00 -0.01 0.12 -0.04 3.15 3.22 1is8M1 PHE 44 HB3 -0.01 0.11 -0.21 -0.04 3.06 2.91 1is8M1 PHE 44 HD2 -0.01 0.08 -0.25 -0.04 7.28 7.06 1is8M1 PHE 44 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 1is8M1 PHE 44 HZ -0.02 0.01 -0.06 -0.04 7.32 7.22 1is8M1 TYR 45 H 0.29 0.07 0.19 -0.55 8.29 8.29 1is8M1 TYR 45 HA -0.12 0.27 0.86 -0.75 4.56 4.81 1is8M1 TYR 45 HB2 -0.07 -0.08 0.09 -0.04 3.06 2.95 1is8M1 TYR 45 HB3 -0.17 0.03 -0.01 -0.04 2.98 2.79 1is8M1 TYR 45 HD2 -0.08 -0.05 -0.12 -0.04 7.15 6.86 1is8M1 TYR 45 HE2 -0.04 0.01 -0.09 -0.04 6.85 6.69 1is8M1 GLU 46 H 0.03 0.62 0.42 -0.55 8.60 9.13 1is8M1 GLU 46 HA 0.16 0.16 0.88 -0.75 4.29 4.73 1is8M1 GLU 46 HB2 0.19 0.05 0.09 -0.04 2.09 2.38 1is8M1 GLU 46 HB3 0.25 -0.01 -0.18 -0.04 1.99 2.01 1is8M1 GLU 46 HG2 0.01 0.10 0.06 -0.04 2.34 2.47 1is8M1 GLU 46 HG3 0.14 -0.00 -0.24 -0.04 2.34 2.20 1is8M1 TYR 47 H 0.25 0.76 0.29 -0.55 8.29 9.04 1is8M1 TYR 47 HA 0.07 0.43 1.05 -0.75 4.56 5.36 1is8M1 TYR 47 HB2 0.05 -0.13 0.05 -0.04 3.06 2.98 1is8M1 TYR 47 HB3 0.00 0.04 -0.13 -0.04 2.98 2.85 1is8M1 TYR 47 HD2 0.01 0.01 -0.44 -0.04 7.15 6.69 1is8M1 TYR 47 HE2 -0.00 0.06 -0.17 -0.04 6.85 6.69 1is8M1 TYR 48 H -0.05 0.61 0.35 -0.55 8.29 8.66 1is8M1 TYR 48 HA 0.08 0.18 1.18 -0.75 4.56 5.24 1is8M1 TYR 48 HB2 0.05 0.01 0.01 -0.04 3.06 3.09 1is8M1 TYR 48 HB3 0.05 -0.04 -0.20 -0.04 2.98 2.75 1is8M1 TYR 48 HD2 0.02 0.04 -0.23 -0.04 7.15 6.94 1is8M1 TYR 48 HE2 0.01 0.01 -0.19 -0.04 6.85 6.64 1is8M1 VAL 49 H 0.19 0.49 0.38 -0.55 8.24 8.75 1is8M1 VAL 49 HA -0.07 0.19 0.82 -0.75 4.13 4.31 1is8M1 VAL 49 HB 0.02 0.07 -0.00 -0.04 2.12 2.16 1is8M1 VAL 49 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 1is8M1 VAL 49 HG23 -0.04 0.05 -0.20 -0.04 0.95 0.72 1is8M1 ASN 50 H 0.03 0.24 0.18 -0.55 8.53 8.43 1is8M1 ASN 50 HA 0.11 0.09 0.73 -0.75 4.76 4.93 1is8M1 ASN 50 HB2 0.04 0.04 0.10 -0.04 2.88 3.02 1is8M1 ASN 50 HB3 0.05 0.01 0.13 -0.04 2.79 2.94 1is8M1 ASN 50 HD21 0.12 0.01 -0.00 -0.04 7.03 7.11 1is8M1 ASN 50 HD22 0.05 0.03 0.03 -0.04 7.74 7.81 1is8M1 ASP 51 H 0.02 0.02 -0.20 -0.55 8.40 7.68 1is8M1 ASP 51 HA 0.00 0.11 0.47 -0.75 4.63 4.46 1is8M1 ASP 51 HB2 -0.02 -0.01 -0.06 -0.04 2.71 2.57 1is8M1 ASP 51 HB3 -0.03 0.01 0.05 -0.04 2.70 2.70 1is8M1 PRO 52 HA 0.01 0.25 0.12 -0.51 4.44 4.31 1is8M1 PRO 52 HB2 -0.03 -0.21 -0.06 -0.04 2.28 1.94 1is8M1 PRO 52 HB3 0.00 0.16 -0.31 -0.04 2.02 1.83 1is8M1 PRO 52 HG2 -0.01 0.05 0.08 -0.04 2.03 2.11 1is8M1 PRO 52 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1is8M1 PRO 52 HD2 -0.02 -0.01 0.19 -0.04 3.68 3.79 1is8M1 PRO 52 HD3 -0.00 0.15 0.24 -0.04 3.65 3.99 1is8M1 PRO 53 HA -0.23 0.05 0.29 -0.51 4.44 4.03 1is8M1 PRO 53 HB2 -1.04 -0.00 -0.09 -0.04 2.28 1.10 1is8M1 PRO 53 HB3 -0.27 0.06 -0.01 -0.04 2.02 1.76 1is8M1 PRO 53 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.02 1is8M1 PRO 53 HG3 0.21 0.02 0.09 -0.04 2.03 2.31 1is8M1 PRO 53 HD2 0.02 0.25 0.10 -0.04 3.68 4.01 1is8M1 PRO 53 HD3 0.04 0.21 0.09 -0.04 3.65 3.95 1is8M1 ARG 54 H -0.13 0.20 -0.31 -0.55 8.46 7.67 1is8M1 ARG 54 HA -0.20 0.06 0.29 -0.75 4.34 3.73 1is8M1 ARG 54 HB2 -0.06 0.04 0.05 -0.04 1.90 1.89 1is8M1 ARG 54 HB3 -0.06 0.02 -0.04 -0.04 1.80 1.68 1is8M1 ARG 54 HG2 -0.06 -0.01 -0.01 -0.04 1.67 1.55 1is8M1 ARG 54 HG3 -0.04 0.01 -0.01 -0.04 1.67 1.59 1is8M1 ARG 54 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 1is8M1 ARG 54 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1is8M1 ILE 55 H -0.08 0.20 -0.23 -0.55 8.25 7.58 1is8M1 ILE 55 HA -0.06 0.03 0.37 -0.75 4.18 3.76 1is8M1 ILE 55 HB -0.05 0.15 0.07 -0.04 1.89 2.01 1is8M1 ILE 55 HG12 -0.04 -0.05 0.06 -0.04 1.49 1.42 1is8M1 ILE 55 HG13 -0.03 0.02 0.06 -0.04 1.21 1.22 1is8M1 ILE 55 HG23 -0.04 0.00 -0.13 -0.04 0.93 0.72 1is8M1 ILE 55 HD13 -0.03 0.00 0.00 -0.04 0.88 0.82 1is8M1 VAL 56 H -0.12 0.36 -0.28 -0.55 8.24 7.65 1is8M1 VAL 56 HA -0.09 0.04 0.35 -0.75 4.13 3.68 1is8M1 VAL 56 HB -0.19 0.09 -0.01 -0.04 2.12 1.97 1is8M1 VAL 56 HG13 -0.11 -0.00 -0.14 -0.04 0.97 0.68 1is8M1 VAL 56 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.73 1is8M1 LEU 57 H -0.23 0.58 -0.25 -0.55 8.37 7.93 1is8M1 LEU 57 HA -0.18 0.01 0.36 -0.75 4.35 3.79 1is8M1 LEU 57 HB2 -0.23 0.15 0.14 -0.04 1.64 1.66 1is8M1 LEU 57 HB3 -0.17 -0.05 -0.05 -0.04 1.64 1.33 1is8M1 LEU 57 HG -0.68 0.15 -0.09 -0.04 1.64 0.98 1is8M1 LEU 57 HD13 -0.62 -0.03 -0.11 -0.04 0.93 0.13 1is8M1 LEU 57 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.30 1is8M1 ASP 58 H -0.10 0.51 -0.09 -0.55 8.40 8.18 1is8M1 ASP 58 HA -0.04 0.02 0.43 -0.75 4.63 4.29 1is8M1 ASP 58 HB2 -0.05 0.12 0.18 -0.04 2.71 2.93 1is8M1 ASP 58 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.60 1is8M1 LYS 59 H -0.05 0.57 -0.08 -0.55 8.42 8.30 1is8M1 LYS 59 HA -0.02 0.00 0.38 -0.75 4.32 3.93 1is8M1 LYS 59 HB2 -0.05 0.09 0.10 -0.04 1.87 1.96 1is8M1 LYS 59 HB3 -0.03 -0.00 -0.03 -0.04 1.79 1.68 1is8M1 LYS 59 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.36 1is8M1 LYS 59 HG3 -0.04 0.15 0.04 -0.04 1.46 1.56 1is8M1 LYS 59 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 1is8M1 LYS 59 HD3 -0.03 0.07 -0.00 -0.04 1.68 1.68 1is8M1 LYS 59 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1is8M1 LYS 59 HE3 -0.03 -0.07 -0.05 -0.04 2.99 2.79 1is8M1 LEU 60 H -0.06 0.52 -0.32 -0.55 8.37 7.96 1is8M1 LEU 60 HA 0.02 0.01 0.39 -0.75 4.35 4.02 1is8M1 LEU 60 HB2 -0.09 0.20 0.13 -0.04 1.64 1.84 1is8M1 LEU 60 HB3 -0.02 -0.05 -0.15 -0.04 1.64 1.38 1is8M1 LEU 60 HG -0.54 -0.05 -0.08 -0.04 1.64 0.93 1is8M1 LEU 60 HD13 -0.16 0.02 -0.09 -0.04 0.93 0.66 1is8M1 LEU 60 HD23 -0.19 -0.01 -0.17 -0.04 0.89 0.48 1is8M1 GLU 61 H 0.01 0.44 -0.25 -0.55 8.60 8.25 1is8M1 GLU 61 HA 0.07 0.31 0.54 -0.75 4.29 4.46 1is8M1 GLU 61 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 1is8M1 GLU 61 HB3 0.00 0.14 0.20 -0.04 1.99 2.30 1is8M1 GLU 61 HG2 0.00 -0.03 -0.17 -0.04 2.34 2.10 1is8M1 GLU 61 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1is8M1 CYS 62 H 0.02 0.38 -0.20 -0.55 8.50 8.15 1is8M1 CYS 62 HA 0.00 0.01 0.42 -0.75 4.58 4.25 1is8M1 CYS 62 HB2 0.01 0.22 0.13 -0.04 2.97 3.28 1is8M1 CYS 62 HB3 0.00 -0.07 0.06 -0.04 2.97 2.92 1is8M1 ARG 63 H 0.09 0.27 -0.44 -0.55 8.46 7.82 1is8M1 ARG 63 HA 0.02 0.10 0.65 -0.75 4.34 4.35 1is8M1 ARG 63 HB2 0.24 0.07 0.09 -0.04 1.90 2.26 1is8M1 ARG 63 HB3 0.23 -0.07 0.14 -0.04 1.80 2.06 1is8M1 ARG 63 HG2 0.08 -0.07 -0.01 -0.04 1.67 1.63 1is8M1 ARG 63 HG3 0.04 -0.02 -0.00 -0.04 1.67 1.65 1is8M1 ARG 63 HD2 0.03 -0.10 -0.23 -0.04 3.22 2.88 1is8M1 ARG 63 HD3 0.04 0.21 -0.02 -0.04 3.22 3.41 1is8M1 GLY 64 H 0.01 0.50 -0.58 -0.55 8.43 7.81 1is8M1 GLY 64 HA2 -0.09 0.02 0.27 -0.51 4.01 3.70 1is8M1 GLY 64 HA3 -0.22 0.02 0.56 -0.51 4.01 3.87 1is8M1 PHE 65 H 0.21 0.47 0.02 -0.55 8.34 8.48 1is8M1 PHE 65 HA -0.07 0.31 0.78 -0.75 4.62 4.89 1is8M1 PHE 65 HB2 -0.02 -0.01 -0.19 -0.04 3.15 2.88 1is8M1 PHE 65 HB3 -0.01 -0.12 -0.19 -0.04 3.06 2.70 1is8M1 PHE 65 HD2 -0.04 0.07 -0.29 -0.04 7.28 6.98 1is8M1 PHE 65 HE2 -0.04 0.02 -0.17 -0.04 7.38 7.16 1is8M1 PHE 65 HZ -0.04 -0.02 -0.06 -0.04 7.32 7.16 1is8M1 ARG 66 H 0.14 0.53 0.32 -0.55 8.46 8.89 1is8M1 ARG 66 HA 0.08 0.12 0.84 -0.75 4.34 4.63 1is8M1 ARG 66 HB2 0.04 0.06 -0.07 -0.04 1.90 1.88 1is8M1 ARG 66 HB3 0.08 0.03 0.09 -0.04 1.80 1.95 1is8M1 ARG 66 HG2 0.08 0.13 -0.11 -0.04 1.67 1.73 1is8M1 ARG 66 HG3 0.05 -0.04 0.07 -0.04 1.67 1.71 1is8M1 ARG 66 HD2 0.04 -0.00 -0.01 -0.04 3.22 3.20 1is8M1 ARG 66 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.19 1is8M1 VAL 67 H 0.09 0.14 0.09 -0.55 8.24 8.01 1is8M1 VAL 67 HA 0.17 0.08 0.54 -0.75 4.13 4.17 1is8M1 VAL 67 HB 0.13 -0.00 0.10 -0.04 2.12 2.31 1is8M1 VAL 67 HG13 0.28 0.00 -0.27 -0.04 0.97 0.95 1is8M1 VAL 67 HG23 0.11 -0.00 -0.07 -0.04 0.95 0.95 1is8M1 LEU 68 H 0.17 0.73 0.55 -0.55 8.37 9.28 1is8M1 LEU 68 HA 0.10 0.14 0.82 -0.75 4.35 4.66 1is8M1 LEU 68 HB2 0.17 0.04 0.12 -0.04 1.64 1.93 1is8M1 LEU 68 HB3 0.11 -0.06 0.02 -0.04 1.64 1.67 1is8M1 LEU 68 HG 0.20 0.05 0.00 -0.04 1.64 1.86 1is8M1 LEU 68 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.96 1is8M1 LEU 68 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 1is8M1 SER 69 H 0.13 0.33 0.32 -0.55 8.46 8.69 1is8M1 SER 69 HA 0.04 0.13 0.63 -0.75 4.49 4.54 1is8M1 SER 69 HB2 0.04 0.07 -0.27 -0.04 3.95 3.74 1is8M1 SER 69 HB3 0.03 -0.06 -0.03 -0.04 3.93 3.83 1is8M1 MET 70 H -0.04 0.28 0.20 -0.55 8.47 8.37 1is8M1 MET 70 HA -0.33 0.34 1.08 -0.75 4.52 4.86 1is8M1 MET 70 HB2 -0.14 -0.02 -0.05 -0.04 2.15 1.90 1is8M1 MET 70 HB3 -0.11 -0.04 0.08 -0.04 2.03 1.92 1is8M1 MET 70 HG2 -0.51 -0.01 -0.23 -0.04 2.63 1.84 1is8M1 MET 70 HG3 -1.61 0.06 -0.06 -0.04 2.56 0.91 1is8M1 MET 70 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.97 1is8M1 THR 71 H -0.34 0.68 0.36 -0.55 8.28 8.43 1is8M1 THR 71 HA -0.16 0.13 0.73 -0.75 4.39 4.34 1is8M1 THR 71 HB -0.09 0.01 -0.22 -0.04 4.32 3.98 1is8M1 THR 71 HG23 -0.10 -0.01 -0.23 -0.04 1.22 0.85 1is8M1 GLY 72 H -0.11 0.16 0.20 -0.55 8.43 8.13 1is8M1 GLY 72 HA2 -0.14 0.28 1.00 -0.51 4.01 4.64 1is8M1 GLY 72 HA3 -0.10 0.00 0.31 -0.51 4.01 3.71 1is8M1 VAL 73 H -0.06 0.68 0.12 -0.55 8.24 8.43 1is8M1 VAL 73 HA -0.04 0.05 0.59 -0.75 4.13 3.98 1is8M1 VAL 73 HB -0.05 0.09 -0.12 -0.04 2.12 2.00 1is8M1 VAL 73 HG13 -0.04 0.00 -0.01 -0.04 0.97 0.87 1is8M1 VAL 73 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1is8M1 GLY 74 H -0.03 0.16 0.10 -0.55 8.43 8.12 1is8M1 GLY 74 HA2 -0.02 0.06 0.35 -0.51 4.01 3.90 1is8M1 GLY 74 HA3 -0.01 0.05 0.54 -0.51 4.01 4.07 1is8M1 GLN 75 H -0.01 0.16 0.20 -0.55 8.47 8.28 1is8M1 GLN 75 HA -0.01 0.22 0.81 -0.75 4.36 4.62 1is8M1 GLN 75 HB2 -0.00 0.01 0.14 -0.04 2.15 2.26 1is8M1 GLN 75 HB3 0.00 -0.10 0.27 -0.04 2.02 2.15 1is8M1 GLN 75 HG2 -0.01 -0.04 -0.14 -0.04 2.40 2.18 1is8M1 GLN 75 HG3 -0.00 0.02 0.04 -0.04 2.39 2.40 1is8M1 GLN 75 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 1is8M1 GLN 75 HE22 -0.01 -0.01 -0.08 -0.04 7.69 7.55 1is8M1 THR 76 H -0.02 0.46 -0.24 -0.55 8.28 7.93 1is8M1 THR 76 HA 0.00 0.25 1.04 -0.75 4.39 4.93 1is8M1 THR 76 HB -0.02 0.11 0.14 -0.04 4.32 4.52 1is8M1 THR 76 HG23 0.01 0.00 -0.19 -0.04 1.22 1.01 1is8M1 LEU 77 H -0.01 0.73 0.36 -0.55 8.37 8.90 1is8M1 LEU 77 HA -0.24 0.13 0.85 -0.75 4.35 4.35 1is8M1 LEU 77 HB2 -0.10 -0.03 -0.06 -0.04 1.64 1.40 1is8M1 LEU 77 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.65 1is8M1 LEU 77 HG -1.33 0.01 -0.21 -0.04 1.64 0.08 1is8M1 LEU 77 HD13 -0.36 0.03 -0.15 -0.04 0.93 0.40 1is8M1 LEU 77 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.77 1is8M1 VAL 78 H -0.36 0.83 0.40 -0.55 8.24 8.56 1is8M1 VAL 78 HA -0.03 0.29 1.26 -0.75 4.13 4.90 1is8M1 VAL 78 HB -0.12 -0.03 0.04 -0.04 2.12 1.97 1is8M1 VAL 78 HG13 0.03 0.01 -0.13 -0.04 0.97 0.83 1is8M1 VAL 78 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.63 1is8M1 TRP 79 H 0.32 0.73 0.42 -0.55 7.97 8.89 1is8M1 TRP 79 HA 0.02 0.23 1.14 -0.75 4.62 5.26 1is8M1 TRP 79 HB2 0.01 -0.02 0.09 -0.04 3.23 3.27 1is8M1 TRP 79 HB3 0.02 0.00 -0.07 -0.04 3.23 3.14 1is8M1 TRP 79 HD1 0.03 0.01 -0.08 -0.04 7.22 7.13 1is8M1 TRP 79 HE1 0.02 -0.01 -0.11 -0.04 10.20 10.06 1is8M1 TRP 79 HE3 0.01 0.12 -0.21 -0.04 7.59 7.48 1is8M1 TRP 79 HZ2 0.01 -0.02 -0.12 -0.04 7.44 7.27 1is8M1 TRP 79 HZ3 0.01 0.01 -0.10 -0.04 7.13 7.01 1is8M1 TRP 79 HH2 0.01 -0.00 -0.08 -0.04 7.19 7.08 1is8M1 CYS 80 H 0.17 0.78 0.39 -0.55 8.50 9.29 1is8M1 CYS 80 HA 0.16 0.31 1.11 -0.75 4.58 5.40 1is8M1 CYS 80 HB2 0.07 -0.02 0.02 -0.04 2.97 2.99 1is8M1 CYS 80 HB3 0.11 -0.11 0.26 -0.04 2.97 3.19 1is8M1 LEU 81 H 0.19 0.76 0.33 -0.55 8.37 9.10 1is8M1 LEU 81 HA 0.21 0.21 1.14 -0.75 4.35 5.15 1is8M1 LEU 81 HB2 0.06 -0.03 -0.06 -0.04 1.64 1.57 1is8M1 LEU 81 HB3 0.21 0.01 -0.15 -0.04 1.64 1.67 1is8M1 LEU 81 HG 0.15 -0.06 -0.37 -0.04 1.64 1.32 1is8M1 LEU 81 HD13 0.06 0.02 -0.28 -0.04 0.93 0.69 1is8M1 LEU 81 HD23 0.00 -0.00 -0.29 -0.04 0.89 0.56 1is8M1 HIS 82 H 0.24 0.62 0.38 -0.55 8.41 9.10 1is8M1 HIS 82 HA -0.08 0.36 1.06 -0.75 4.63 5.21 1is8M1 HIS 82 HB2 -0.06 -0.07 -0.08 -0.04 3.26 3.00 1is8M1 HIS 82 HB3 -0.02 0.02 0.11 -0.04 3.20 3.27 1is8M1 HIS 82 HD2 -1.13 0.01 -0.19 -0.04 6.97 5.61 1is8M1 HIS 82 HE1 -0.11 -0.02 -0.09 -0.04 7.75 7.48 1is8M1 LYS 83 H -0.53 0.54 0.27 -0.55 8.42 8.14 1is8M1 LYS 83 HA -0.53 0.40 0.87 -0.75 4.32 4.31 1is8M1 LYS 83 HB2 -1.60 0.01 -0.03 -0.04 1.87 0.21 1is8M1 LYS 83 HB3 -0.51 -0.12 0.27 -0.04 1.79 1.39 1is8M1 LYS 83 HG2 -0.44 -0.09 -0.00 -0.04 1.46 0.88 1is8M1 LYS 83 HG3 -0.76 0.17 -0.05 -0.04 1.46 0.79 1is8M1 LYS 83 HD2 -0.74 0.04 -0.01 -0.04 1.69 0.94 1is8M1 LYS 83 HD3 -0.33 -0.03 0.00 -0.04 1.68 1.29 1is8M1 LYS 83 HE2 -0.16 -0.05 0.01 -0.04 2.99 2.75 1is8M1 LYS 83 HE3 -0.22 -0.10 0.00 -0.04 2.99 2.63 1is8M1 GLU 84 H -0.42 0.08 0.09 -0.55 8.60 7.80 1is8M1 GLU 84 HA -0.30 0.13 0.38 -0.75 4.29 3.75 1is8M1 GLU 84 HB2 -0.23 0.06 -0.28 -0.04 2.09 1.59 1is8M1 GLU 84 HB3 -0.15 -0.02 0.04 -0.04 1.99 1.81 1is8M1 GLU 84 HG2 -0.10 -0.03 0.01 -0.04 2.34 2.18 1is8M1 GLU 84 HG3 -0.09 -0.06 0.07 -0.04 2.34 2.22