============================================================================= 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 2 1.000 -1.384 353.390 -4.087 -99.200 -91.000 TYR 12 0.840 1.707 345.052 -14.453 -99.200 -91.000 HIS 64 0.900 5.360 348.297 -29.151 -99.200 -91.000 PHE 75 1.000 14.987 313.065 -20.169 -99.200 -91.000 TYR 81 0.840 8.372 314.266 -25.560 -99.200 -91.000 HIS 87 0.900 8.004 332.250 -24.519 -99.200 -91.000 TYR 91 0.840 10.073 344.072 -23.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i8i21 MET 1 HA -0.06 -0.13 0.20 -0.75 4.52 3.78 3i8i21 MET 1 HB2 -0.04 0.01 0.07 -0.04 2.15 2.15 3i8i21 MET 1 HB3 -0.05 0.04 0.16 -0.04 2.03 2.15 3i8i21 MET 1 HG2 -0.21 -0.16 0.08 -0.04 2.63 2.29 3i8i21 MET 1 HG3 -0.12 -0.07 -0.00 -0.04 2.56 2.33 3i8i21 MET 1 HE3 -0.05 0.02 0.03 -0.04 2.10 2.06 3i8i21 PHE 2 H -0.01 0.01 0.13 -0.55 8.34 7.92 3i8i21 PHE 2 HA 0.01 0.21 0.62 -0.75 4.62 4.70 3i8i21 PHE 2 HB2 0.01 0.06 0.05 -0.04 3.15 3.23 3i8i21 PHE 2 HB3 0.01 -0.02 0.07 -0.04 3.06 3.08 3i8i21 PHE 2 HD2 0.01 0.06 -0.11 -0.04 7.28 7.20 3i8i21 PHE 2 HE2 0.01 0.00 -0.16 -0.04 7.38 7.19 3i8i21 PHE 2 HZ 0.00 -0.01 -0.14 -0.04 7.32 7.14 3i8i21 ALA 3 H 0.37 0.47 0.28 -0.55 8.40 8.97 3i8i21 ALA 3 HA -0.05 0.31 0.59 -0.75 4.34 4.43 3i8i21 ALA 3 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 3i8i21 ILE 4 H 0.09 0.24 0.23 -0.55 8.25 8.27 3i8i21 ILE 4 HA 0.14 0.45 1.32 -0.75 4.18 5.34 3i8i21 ILE 4 HB 0.09 -0.10 0.17 -0.04 1.89 2.01 3i8i21 ILE 4 HG12 0.33 -0.05 -0.27 -0.04 1.49 1.45 3i8i21 ILE 4 HG13 0.17 0.02 -0.13 -0.04 1.21 1.22 3i8i21 ILE 4 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 3i8i21 ILE 4 HD13 0.15 0.11 -0.21 -0.04 0.88 0.88 3i8i21 VAL 5 H 0.11 0.24 0.23 -0.55 8.24 8.26 3i8i21 VAL 5 HA 0.06 0.19 0.77 -0.75 4.13 4.40 3i8i21 VAL 5 HB 0.05 0.16 0.15 -0.04 2.12 2.44 3i8i21 VAL 5 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.95 3i8i21 VAL 5 HG23 0.10 -0.03 -0.20 -0.04 0.95 0.78 3i8i21 LYS 6 H 0.06 0.25 0.03 -0.55 8.42 8.20 3i8i21 LYS 6 HA 0.10 0.25 1.13 -0.75 4.32 5.04 3i8i21 LYS 6 HB2 0.03 0.03 -0.19 -0.04 1.87 1.70 3i8i21 LYS 6 HB3 0.04 -0.05 0.10 -0.04 1.79 1.84 3i8i21 LYS 6 HG2 0.03 -0.13 -0.31 -0.04 1.46 1.01 3i8i21 LYS 6 HG3 0.01 0.08 -0.56 -0.04 1.46 0.95 3i8i21 LYS 6 HD2 0.00 -0.00 -0.23 -0.04 1.69 1.42 3i8i21 LYS 6 HD3 0.01 0.04 -0.16 -0.04 1.68 1.52 3i8i21 LYS 6 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 3i8i21 LYS 6 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 3i8i21 THR 7 H 0.24 0.39 0.17 -0.55 8.28 8.53 3i8i21 THR 7 HA 0.07 0.14 1.01 -0.75 4.39 4.86 3i8i21 THR 7 HB 0.05 0.01 -0.09 -0.04 4.32 4.24 3i8i21 THR 7 HG23 0.05 -0.00 -0.09 -0.04 1.22 1.14 3i8i21 GLY 8 H 0.05 0.15 0.13 -0.55 8.43 8.22 3i8i21 GLY 8 HA2 0.05 0.05 0.31 -0.51 4.01 3.90 3i8i21 GLY 8 HA3 0.08 0.05 0.39 -0.51 4.01 4.02 3i8i21 GLY 9 H 0.04 0.05 -0.14 -0.55 8.43 7.83 3i8i21 GLY 9 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 3i8i21 GLY 9 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 3i8i21 LYS 10 H 0.04 0.18 -0.50 -0.55 8.42 7.59 3i8i21 LYS 10 HA -0.09 0.05 0.54 -0.75 4.32 4.06 3i8i21 LYS 10 HB2 0.06 0.10 -0.14 -0.04 1.87 1.85 3i8i21 LYS 10 HB3 -0.43 0.03 -0.04 -0.04 1.79 1.31 3i8i21 LYS 10 HG2 -0.12 -0.07 0.09 -0.04 1.46 1.31 3i8i21 LYS 10 HG3 -0.04 0.34 0.06 -0.04 1.46 1.79 3i8i21 LYS 10 HD2 0.06 -0.06 -0.02 -0.04 1.69 1.63 3i8i21 LYS 10 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 3i8i21 LYS 10 HE2 0.04 0.14 -0.04 -0.04 2.99 3.08 3i8i21 LYS 10 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.04 3i8i21 GLN 11 H -0.24 0.17 0.16 -0.55 8.47 8.01 3i8i21 GLN 11 HA 0.01 0.20 1.10 -0.75 4.36 4.92 3i8i21 GLN 11 HB2 -0.10 -0.03 0.03 -0.04 2.15 2.01 3i8i21 GLN 11 HB3 -0.02 0.08 0.02 -0.04 2.02 2.06 3i8i21 GLN 11 HG2 0.00 0.02 -0.17 -0.04 2.40 2.21 3i8i21 GLN 11 HG3 -0.04 -0.13 -0.26 -0.04 2.39 1.92 3i8i21 GLN 11 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 3i8i21 GLN 11 HE22 -0.01 -0.03 -0.12 -0.04 7.69 7.49 3i8i21 TYR 12 H 0.15 0.64 0.37 -0.55 8.29 8.90 3i8i21 TYR 12 HA -0.00 0.16 0.75 -0.75 4.56 4.71 3i8i21 TYR 12 HB2 0.01 -0.07 -0.07 -0.04 3.06 2.89 3i8i21 TYR 12 HB3 0.00 -0.01 -0.02 -0.04 2.98 2.91 3i8i21 TYR 12 HD2 -0.00 -0.07 -0.15 -0.04 7.15 6.89 3i8i21 TYR 12 HE2 -0.00 0.11 -0.06 -0.04 6.85 6.86 3i8i21 ARG 13 H 0.12 0.19 0.08 -0.55 8.46 8.30 3i8i21 ARG 13 HA 0.10 0.34 0.99 -0.75 4.34 5.02 3i8i21 ARG 13 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 3i8i21 ARG 13 HB3 -0.02 -0.02 0.25 -0.04 1.80 1.97 3i8i21 ARG 13 HG2 -0.09 0.11 0.01 -0.04 1.67 1.66 3i8i21 ARG 13 HG3 -0.29 -0.03 -0.01 -0.04 1.67 1.29 3i8i21 ARG 13 HD2 -0.15 -0.02 0.02 -0.04 3.22 3.03 3i8i21 ARG 13 HD3 -0.05 0.02 -0.11 -0.04 3.22 3.04 3i8i21 VAL 14 H 0.12 0.27 0.04 -0.55 8.24 8.12 3i8i21 VAL 14 HA 0.06 0.13 0.70 -0.75 4.13 4.26 3i8i21 VAL 14 HB 0.04 0.02 -0.15 -0.04 2.12 1.99 3i8i21 VAL 14 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 3i8i21 VAL 14 HG23 0.08 -0.00 -0.07 -0.04 0.95 0.92 3i8i21 GLU 15 H 0.04 0.24 0.16 -0.55 8.60 8.49 3i8i21 GLU 15 HA 0.07 0.22 0.65 -0.75 4.29 4.47 3i8i21 GLU 15 HB2 0.10 -0.01 -0.21 -0.04 2.09 1.93 3i8i21 GLU 15 HB3 0.05 -0.04 0.00 -0.04 1.99 1.95 3i8i21 GLU 15 HG2 0.04 0.04 -0.13 -0.04 2.34 2.24 3i8i21 GLU 15 HG3 0.05 0.12 -0.01 -0.04 2.34 2.47 3i8i21 PRO 16 HA 0.01 0.08 0.28 -0.51 4.44 4.29 3i8i21 PRO 16 HB2 0.01 0.01 0.03 -0.04 2.28 2.29 3i8i21 PRO 16 HB3 0.01 0.13 0.02 -0.04 2.02 2.14 3i8i21 PRO 16 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 3i8i21 PRO 16 HG3 0.01 0.05 0.06 -0.04 2.03 2.12 3i8i21 PRO 16 HD2 0.04 0.12 0.14 -0.04 3.68 3.94 3i8i21 PRO 16 HD3 0.02 0.15 0.09 -0.04 3.65 3.86 3i8i21 GLY 17 H 0.00 1.10 0.48 -0.55 8.43 9.47 3i8i21 GLY 17 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 3i8i21 GLY 17 HA3 0.00 0.12 0.75 -0.51 4.01 4.37 3i8i21 LEU 18 H 0.00 0.17 0.16 -0.55 8.37 8.15 3i8i21 LEU 18 HA -0.01 0.15 0.81 -0.75 4.35 4.55 3i8i21 LEU 18 HB2 0.01 0.31 0.12 -0.04 1.64 2.03 3i8i21 LEU 18 HB3 -0.01 -0.18 0.11 -0.04 1.64 1.52 3i8i21 LEU 18 HG -0.00 0.02 0.03 -0.04 1.64 1.64 3i8i21 LEU 18 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 3i8i21 LEU 18 HD23 -0.03 -0.06 -0.25 -0.04 0.89 0.51 3i8i21 LYS 19 H -0.02 0.20 0.21 -0.55 8.42 8.26 3i8i21 LYS 19 HA -0.04 0.35 0.91 -0.75 4.32 4.79 3i8i21 LYS 19 HB2 -0.04 -0.05 0.17 -0.04 1.87 1.91 3i8i21 LYS 19 HB3 -0.04 0.00 0.03 -0.04 1.79 1.74 3i8i21 LYS 19 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 3i8i21 LYS 19 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.37 3i8i21 LYS 19 HD2 -0.02 -0.01 0.13 -0.04 1.69 1.75 3i8i21 LYS 19 HD3 -0.02 -0.03 0.07 -0.04 1.68 1.66 3i8i21 LYS 19 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 3i8i21 LYS 19 HE3 -0.01 0.01 0.04 -0.04 2.99 3.00 3i8i21 LEU 20 H -0.08 0.50 0.17 -0.55 8.37 8.42 3i8i21 LEU 20 HA -0.11 0.18 0.99 -0.75 4.35 4.67 3i8i21 LEU 20 HB2 -0.10 0.03 -0.29 -0.04 1.64 1.24 3i8i21 LEU 20 HB3 -0.14 -0.07 -0.09 -0.04 1.64 1.31 3i8i21 LEU 20 HG -0.35 0.15 -0.50 -0.04 1.64 0.89 3i8i21 LEU 20 HD13 -0.15 -0.01 -0.00 -0.04 0.93 0.72 3i8i21 LEU 20 HD23 -0.52 -0.02 -0.19 -0.04 0.89 0.12 3i8i21 ARG 21 H -0.15 0.18 0.11 -0.55 8.46 8.05 3i8i21 ARG 21 HA -0.22 0.06 0.52 -0.75 4.34 3.94 3i8i21 ARG 21 HB2 -0.21 0.00 0.09 -0.04 1.90 1.74 3i8i21 ARG 21 HB3 -0.16 0.03 -0.01 -0.04 1.80 1.62 3i8i21 ARG 21 HG2 -0.50 0.01 -0.09 -0.04 1.67 1.05 3i8i21 ARG 21 HG3 -0.62 -0.03 -0.10 -0.04 1.67 0.88 3i8i21 ARG 21 HD2 -0.82 -0.02 -0.15 -0.04 3.22 2.19 3i8i21 ARG 21 HD3 -0.38 0.00 -0.09 -0.04 3.22 2.71 3i8i21 VAL 22 H -0.09 0.38 0.23 -0.55 8.24 8.22 3i8i21 VAL 22 HA -0.10 0.18 0.82 -0.75 4.13 4.28 3i8i21 VAL 22 HB -0.12 0.09 -0.04 -0.04 2.12 2.01 3i8i21 VAL 22 HG13 -0.03 0.06 -0.20 -0.04 0.97 0.76 3i8i21 VAL 22 HG23 -0.44 -0.01 -0.37 -0.04 0.95 0.08 3i8i21 GLU 23 H 0.06 0.18 0.06 -0.55 8.60 8.35 3i8i21 GLU 23 HA 0.06 0.08 0.43 -0.75 4.29 4.11 3i8i21 GLU 23 HB2 0.08 0.07 0.16 -0.04 2.09 2.35 3i8i21 GLU 23 HB3 0.04 -0.07 0.04 -0.04 1.99 1.97 3i8i21 GLU 23 HG2 0.05 0.02 0.03 -0.04 2.34 2.40 3i8i21 GLU 23 HG3 0.04 0.04 -0.04 -0.04 2.34 2.33 3i8i21 LYS 24 H 0.03 0.34 0.20 -0.55 8.42 8.43 3i8i21 LYS 24 HA -0.10 -0.08 0.08 -0.75 4.32 3.47 3i8i21 LYS 24 HB2 -0.04 0.03 -0.29 -0.04 1.87 1.53 3i8i21 LYS 24 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 3i8i21 LYS 24 HG2 -0.05 0.04 -0.47 -0.04 1.46 0.94 3i8i21 LYS 24 HG3 -0.14 0.04 -0.14 -0.04 1.46 1.17 3i8i21 LYS 24 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.64 3i8i21 LYS 24 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 3i8i21 LYS 24 HE2 0.04 -0.01 -0.13 -0.04 2.99 2.84 3i8i21 LYS 24 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 3i8i21 LEU 25 H -0.19 0.06 0.06 -0.55 8.37 7.76 3i8i21 LEU 25 HA -0.03 0.09 0.62 -0.75 4.35 4.27 3i8i21 LEU 25 HB2 -0.11 -0.02 0.06 -0.04 1.64 1.53 3i8i21 LEU 25 HB3 -0.02 -0.01 -0.12 -0.04 1.64 1.45 3i8i21 LEU 25 HG -0.04 0.14 -0.09 -0.04 1.64 1.60 3i8i21 LEU 25 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3i8i21 LEU 25 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 3i8i21 ASP 26 H 0.01 0.15 0.10 -0.55 8.40 8.11 3i8i21 ASP 26 HA 0.07 0.12 0.45 -0.75 4.63 4.51 3i8i21 ASP 26 HB2 0.02 0.04 0.11 -0.04 2.71 2.84 3i8i21 ASP 26 HB3 0.02 -0.01 0.21 -0.04 2.70 2.88 3i8i21 ALA 27 H 0.19 0.54 -0.08 -0.55 8.40 8.51 3i8i21 ALA 27 HA 0.06 0.04 0.56 -0.75 4.34 4.24 3i8i21 ALA 27 HB3 0.05 0.02 -0.17 -0.04 1.41 1.27 3i8i21 GLU 28 H 0.03 0.11 0.11 -0.55 8.60 8.30 3i8i21 GLU 28 HA -0.03 0.10 0.34 -0.75 4.29 3.94 3i8i21 GLU 28 HB2 0.01 -0.15 0.09 -0.04 2.09 2.00 3i8i21 GLU 28 HB3 -0.01 0.08 0.03 -0.04 1.99 2.05 3i8i21 GLU 28 HG2 -0.00 0.05 0.10 -0.04 2.34 2.44 3i8i21 GLU 28 HG3 0.01 -0.02 0.13 -0.04 2.34 2.43 3i8i21 PRO 29 HA 0.05 0.08 0.35 -0.51 4.44 4.42 3i8i21 PRO 29 HB2 -0.06 0.09 0.18 -0.04 2.28 2.45 3i8i21 PRO 29 HB3 -0.29 -0.03 0.13 -0.04 2.02 1.80 3i8i21 PRO 29 HG2 -0.05 0.06 -0.01 -0.04 2.03 1.98 3i8i21 PRO 29 HG3 -0.11 0.04 0.08 -0.04 2.03 1.99 3i8i21 PRO 29 HD2 -0.06 0.05 0.14 -0.04 3.68 3.77 3i8i21 PRO 29 HD3 -0.17 0.13 0.13 -0.04 3.65 3.70 3i8i21 GLY 30 H 0.03 0.40 -0.17 -0.55 8.43 8.15 3i8i21 GLY 30 HA2 0.02 0.24 0.40 -0.51 4.01 4.15 3i8i21 GLY 30 HA3 0.01 -0.03 0.27 -0.51 4.01 3.75 3i8i21 ALA 31 H 0.02 -0.00 -0.04 -0.55 8.40 7.83 3i8i21 ALA 31 HA 0.01 0.02 0.34 -0.75 4.34 3.95 3i8i21 ALA 31 HB3 0.02 0.02 0.05 -0.04 1.41 1.47 3i8i21 THR 32 H 0.01 0.12 0.22 -0.55 8.28 8.08 3i8i21 THR 32 HA 0.01 0.13 0.99 -0.75 4.39 4.77 3i8i21 THR 32 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 3i8i21 THR 32 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.92 3i8i21 VAL 33 H 0.01 1.02 0.44 -0.55 8.24 9.16 3i8i21 VAL 33 HA 0.01 0.19 1.12 -0.75 4.13 4.70 3i8i21 VAL 33 HB 0.00 -0.02 -0.04 -0.04 2.12 2.02 3i8i21 VAL 33 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 3i8i21 VAL 33 HG23 0.02 0.01 -0.23 -0.04 0.95 0.70 3i8i21 GLU 34 H 0.01 0.24 0.19 -0.55 8.60 8.50 3i8i21 GLU 34 HA 0.01 0.32 0.97 -0.75 4.29 4.84 3i8i21 GLU 34 HB2 0.01 -0.03 0.02 -0.04 2.09 2.04 3i8i21 GLU 34 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 3i8i21 GLU 34 HG2 0.00 0.04 -0.23 -0.04 2.34 2.11 3i8i21 GLU 34 HG3 0.00 -0.05 -0.17 -0.04 2.34 2.08 3i8i21 LEU 35 H 0.01 0.00 0.13 -0.55 8.37 7.96 3i8i21 LEU 35 HA 0.01 0.21 1.00 -0.75 4.35 4.82 3i8i21 LEU 35 HB2 0.02 -0.02 0.17 -0.04 1.64 1.77 3i8i21 LEU 35 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.61 3i8i21 LEU 35 HG 0.03 -0.05 0.06 -0.04 1.64 1.63 3i8i21 LEU 35 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.75 3i8i21 LEU 35 HD23 0.02 0.02 0.22 -0.04 0.89 1.10 3i8i21 PRO 36 HA 0.01 0.16 0.30 -0.51 4.44 4.40 3i8i21 PRO 36 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 3i8i21 PRO 36 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 3i8i21 PRO 36 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 3i8i21 PRO 36 HG3 0.01 0.04 -0.02 -0.04 2.03 2.01 3i8i21 PRO 36 HD2 0.01 0.07 0.17 -0.04 3.68 3.89 3i8i21 PRO 36 HD3 0.01 0.22 -0.35 -0.04 3.65 3.49 3i8i21 VAL 37 H 0.02 -0.14 -1.02 -0.55 8.24 6.55 3i8i21 VAL 37 HA 0.02 -0.02 0.43 -0.75 4.13 3.81 3i8i21 VAL 37 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 3i8i21 VAL 37 HG13 0.02 0.00 0.06 -0.04 0.97 1.01 3i8i21 VAL 37 HG23 0.04 -0.02 0.10 -0.04 0.95 1.03 3i8i21 LEU 38 H 0.02 0.15 0.28 -0.55 8.37 8.27 3i8i21 LEU 38 HA 0.03 0.04 0.71 -0.75 4.35 4.38 3i8i21 LEU 38 HB2 0.01 0.28 -0.38 -0.04 1.64 1.51 3i8i21 LEU 38 HB3 0.01 -0.13 0.06 -0.04 1.64 1.53 3i8i21 LEU 38 HG 0.02 0.01 0.02 -0.04 1.64 1.64 3i8i21 LEU 38 HD13 -0.00 -0.07 -0.33 -0.04 0.93 0.49 3i8i21 LEU 38 HD23 0.00 -0.01 -0.10 -0.04 0.89 0.74 3i8i21 LEU 39 H 0.04 0.89 0.44 -0.55 8.37 9.19 3i8i21 LEU 39 HA 0.02 0.46 1.18 -0.75 4.35 5.25 3i8i21 LEU 39 HB2 0.04 -0.03 0.13 -0.04 1.64 1.75 3i8i21 LEU 39 HB3 0.03 0.00 0.16 -0.04 1.64 1.79 3i8i21 LEU 39 HG 0.02 0.05 -0.00 -0.04 1.64 1.66 3i8i21 LEU 39 HD13 0.02 0.02 -0.31 -0.04 0.93 0.62 3i8i21 LEU 39 HD23 0.03 -0.03 -0.17 -0.04 0.89 0.68 3i8i21 LEU 40 H 0.03 0.03 0.20 -0.55 8.37 8.08 3i8i21 LEU 40 HA -0.01 0.40 0.62 -0.75 4.35 4.61 3i8i21 LEU 40 HB2 0.14 -0.16 -0.11 -0.04 1.64 1.47 3i8i21 LEU 40 HB3 0.04 0.03 -0.06 -0.04 1.64 1.60 3i8i21 LEU 40 HG 0.08 -0.03 -0.18 -0.04 1.64 1.46 3i8i21 LEU 40 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 3i8i21 LEU 40 HD23 0.03 0.15 0.26 -0.04 0.89 1.28 3i8i21 GLY 41 H -0.11 0.42 0.25 -0.55 8.43 8.45 3i8i21 GLY 41 HA2 -0.24 0.30 0.96 -0.51 4.01 4.51 3i8i21 GLY 41 HA3 -0.16 -0.01 0.31 -0.51 4.01 3.65 3i8i21 GLY 42 H -0.45 0.47 0.13 -0.55 8.43 8.03 3i8i21 GLY 42 HA2 -1.12 0.08 0.44 -0.51 4.01 2.90 3i8i21 GLY 42 HA3 -0.56 -0.12 0.39 -0.51 4.01 3.21 3i8i21 GLU 43 H -0.16 0.14 -0.21 -0.55 8.60 7.82 3i8i21 GLU 43 HA -0.04 0.18 0.77 -0.75 4.29 4.43 3i8i21 GLU 43 HB2 -0.06 0.01 0.08 -0.04 2.09 2.08 3i8i21 GLU 43 HB3 -0.03 0.00 0.18 -0.04 1.99 2.10 3i8i21 GLU 43 HG2 -0.06 -0.03 -0.03 -0.04 2.34 2.18 3i8i21 GLU 43 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 3i8i21 LYS 44 H -0.11 0.14 -0.73 -0.55 8.42 7.16 3i8i21 LYS 44 HA -0.05 0.17 0.26 -0.75 4.32 3.94 3i8i21 LYS 44 HB2 -0.01 0.09 -0.45 -0.04 1.87 1.45 3i8i21 LYS 44 HB3 -0.01 -0.21 0.17 -0.04 1.79 1.69 3i8i21 LYS 44 HG2 0.02 0.09 -0.00 -0.04 1.46 1.53 3i8i21 LYS 44 HG3 0.02 0.04 -0.05 -0.04 1.46 1.43 3i8i21 LYS 44 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 3i8i21 LYS 44 HD3 0.03 0.04 0.00 -0.04 1.68 1.72 3i8i21 LYS 44 HE2 0.00 -0.19 0.09 -0.04 2.99 2.85 3i8i21 LYS 44 HE3 0.01 0.03 0.02 -0.04 2.99 3.02 3i8i21 THR 45 H -0.01 0.14 0.10 -0.55 8.28 7.96 3i8i21 THR 45 HA -0.01 -0.00 0.30 -0.75 4.39 3.93 3i8i21 THR 45 HB -0.01 0.13 -0.08 -0.04 4.32 4.31 3i8i21 THR 45 HG23 -0.01 -0.01 0.14 -0.04 1.22 1.30 3i8i21 VAL 46 H -0.04 0.19 -1.32 -0.55 8.24 6.52 3i8i21 VAL 46 HA -0.02 0.09 0.89 -0.75 4.13 4.34 3i8i21 VAL 46 HB -0.04 0.08 0.01 -0.04 2.12 2.13 3i8i21 VAL 46 HG13 -0.08 -0.02 0.13 -0.04 0.97 0.96 3i8i21 VAL 46 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.76 3i8i21 VAL 47 H -0.01 0.00 -0.00 -0.55 8.24 7.68 3i8i21 VAL 47 HA 0.00 0.36 0.85 -0.75 4.13 4.59 3i8i21 VAL 47 HB 0.01 -0.05 -0.13 -0.04 2.12 1.92 3i8i21 VAL 47 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 3i8i21 VAL 47 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 3i8i21 GLY 48 H -0.00 -0.08 0.09 -0.55 8.43 7.89 3i8i21 GLY 48 HA2 0.00 -0.09 0.36 -0.51 4.01 3.77 3i8i21 GLY 48 HA3 -0.00 -0.03 0.25 -0.51 4.01 3.72 3i8i21 THR 49 H 0.00 -0.07 -0.01 -0.55 8.28 7.65 3i8i21 THR 49 HA 0.01 -0.04 0.24 -0.75 4.39 3.84 3i8i21 THR 49 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 3i8i21 THR 49 HG23 0.00 -0.04 -0.04 -0.04 1.22 1.10 3i8i21 PRO 50 HA 0.01 -0.00 0.43 -0.51 4.44 4.37 3i8i21 PRO 50 HB2 0.01 -0.07 0.19 -0.04 2.28 2.37 3i8i21 PRO 50 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 3i8i21 PRO 50 HG2 0.00 0.04 0.13 -0.04 2.03 2.16 3i8i21 PRO 50 HG3 0.00 -0.00 0.10 -0.04 2.03 2.09 3i8i21 PRO 50 HD2 0.00 0.02 0.20 -0.04 3.68 3.87 3i8i21 PRO 50 HD3 0.00 0.06 0.12 -0.04 3.65 3.80 3i8i21 VAL 51 H 0.01 -0.03 0.08 -0.55 8.24 7.75 3i8i21 VAL 51 HA 0.01 0.45 1.02 -0.75 4.13 4.86 3i8i21 VAL 51 HB 0.01 -0.09 0.04 -0.04 2.12 2.04 3i8i21 VAL 51 HG13 0.01 0.10 0.18 -0.04 0.97 1.22 3i8i21 VAL 51 HG23 0.01 -0.07 -0.04 -0.04 0.95 0.81 3i8i21 VAL 52 H 0.00 0.52 0.28 -0.55 8.24 8.50 3i8i21 VAL 52 HA -0.00 0.01 0.36 -0.75 4.13 3.75 3i8i21 VAL 52 HB -0.01 -0.10 -0.04 -0.04 2.12 1.93 3i8i21 VAL 52 HG13 -0.01 0.02 -0.24 -0.04 0.97 0.70 3i8i21 VAL 52 HG23 -0.00 -0.07 0.06 -0.04 0.95 0.90 3i8i21 GLU 53 H -0.00 0.09 0.15 -0.55 8.60 8.28 3i8i21 GLU 53 HA 0.00 0.15 0.28 -0.75 4.29 3.97 3i8i21 GLU 53 HB2 -0.00 0.02 0.16 -0.04 2.09 2.23 3i8i21 GLU 53 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.02 3i8i21 GLU 53 HG2 0.00 -0.02 0.14 -0.04 2.34 2.42 3i8i21 GLU 53 HG3 0.00 0.03 0.12 -0.04 2.34 2.45 3i8i21 GLY 54 H -0.00 0.12 -0.40 -0.55 8.43 7.60 3i8i21 GLY 54 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 3i8i21 GLY 54 HA3 -0.00 0.02 0.41 -0.51 4.01 3.93 3i8i21 ALA 55 H -0.00 0.14 0.11 -0.55 8.40 8.10 3i8i21 ALA 55 HA -0.00 0.29 0.99 -0.75 4.34 4.86 3i8i21 ALA 55 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 3i8i21 SER 56 H -0.00 0.87 0.28 -0.55 8.46 9.06 3i8i21 SER 56 HA 0.01 0.16 0.28 -0.75 4.49 4.18 3i8i21 SER 56 HB2 0.01 -0.11 -0.35 -0.04 3.95 3.46 3i8i21 SER 56 HB3 0.01 0.18 -0.37 -0.04 3.93 3.71 3i8i21 VAL 57 H 0.01 0.25 0.09 -0.55 8.24 8.04 3i8i21 VAL 57 HA 0.00 0.13 0.88 -0.75 4.13 4.38 3i8i21 VAL 57 HB 0.01 0.16 0.13 -0.04 2.12 2.37 3i8i21 VAL 57 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 3i8i21 VAL 57 HG23 0.01 -0.03 -0.22 -0.04 0.95 0.66 3i8i21 VAL 58 H 0.00 0.56 0.31 -0.55 8.24 8.57 3i8i21 VAL 58 HA 0.00 0.34 1.07 -0.75 4.13 4.79 3i8i21 VAL 58 HB 0.00 -0.19 0.24 -0.04 2.12 2.13 3i8i21 VAL 58 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 3i8i21 VAL 58 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 3i8i21 ALA 59 H 0.00 0.88 0.40 -0.55 8.40 9.13 3i8i21 ALA 59 HA -0.00 0.27 1.12 -0.75 4.34 4.97 3i8i21 ALA 59 HB3 -0.01 -0.07 -0.13 -0.04 1.41 1.15 3i8i21 GLU 60 H 0.00 0.33 0.30 -0.55 8.60 8.69 3i8i21 GLU 60 HA 0.01 0.09 1.06 -0.75 4.29 4.70 3i8i21 GLU 60 HB2 0.01 -0.10 0.08 -0.04 2.09 2.03 3i8i21 GLU 60 HB3 0.01 -0.06 0.13 -0.04 1.99 2.03 3i8i21 GLU 60 HG2 0.01 0.09 -0.11 -0.04 2.34 2.29 3i8i21 GLU 60 HG3 0.02 0.36 0.03 -0.04 2.34 2.71 3i8i21 VAL 61 H 0.03 0.48 0.17 -0.55 8.24 8.37 3i8i21 VAL 61 HA 0.02 0.08 0.54 -0.75 4.13 4.02 3i8i21 VAL 61 HB 0.06 -0.04 0.00 -0.04 2.12 2.11 3i8i21 VAL 61 HG13 0.07 0.25 0.02 -0.04 0.97 1.27 3i8i21 VAL 61 HG23 0.21 0.02 -0.11 -0.04 0.95 1.03 3i8i21 LEU 62 H 0.05 0.63 0.37 -0.55 8.37 8.87 3i8i21 LEU 62 HA 0.03 0.22 0.87 -0.75 4.35 4.71 3i8i21 LEU 62 HB2 0.02 0.02 -0.01 -0.04 1.64 1.64 3i8i21 LEU 62 HB3 0.03 -0.05 0.03 -0.04 1.64 1.60 3i8i21 LEU 62 HG 0.01 0.00 -0.06 -0.04 1.64 1.55 3i8i21 LEU 62 HD13 0.01 -0.04 -0.54 -0.04 0.93 0.31 3i8i21 LEU 62 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 3i8i21 GLY 63 H 0.14 0.10 0.20 -0.55 8.43 8.32 3i8i21 GLY 63 HA2 0.15 0.03 0.35 -0.51 4.01 4.03 3i8i21 GLY 63 HA3 0.12 0.19 0.65 -0.51 4.01 4.47 3i8i21 HIS 64 H 0.19 0.21 0.24 -0.55 8.41 8.50 3i8i21 HIS 64 HA 0.07 0.20 1.11 -0.75 4.63 5.26 3i8i21 HIS 64 HB2 -0.03 -0.03 0.15 -0.04 3.26 3.32 3i8i21 HIS 64 HB3 -0.04 0.09 0.15 -0.04 3.20 3.36 3i8i21 HIS 64 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 3i8i21 HIS 64 HE1 0.01 0.08 -0.12 -0.04 7.75 7.68 3i8i21 GLY 65 H -0.37 0.48 0.25 -0.55 8.43 8.24 3i8i21 GLY 65 HA2 -0.20 0.24 0.89 -0.51 4.01 4.44 3i8i21 GLY 65 HA3 -0.63 -0.01 0.24 -0.51 4.01 3.10 3i8i21 ARG 66 H -0.31 0.27 0.06 -0.55 8.46 7.92 3i8i21 ARG 66 HA -0.28 0.11 0.62 -0.75 4.34 4.04 3i8i21 ARG 66 HB2 -0.09 -0.02 0.08 -0.04 1.90 1.83 3i8i21 ARG 66 HB3 -0.09 0.05 -0.06 -0.04 1.80 1.66 3i8i21 ARG 66 HG2 -0.16 -0.02 -0.59 -0.04 1.67 0.85 3i8i21 ARG 66 HG3 -0.09 -0.00 -0.11 -0.04 1.67 1.44 3i8i21 ARG 66 HD2 -0.12 0.00 -0.11 -0.04 3.22 2.95 3i8i21 ARG 66 HD3 -0.12 0.03 -0.05 -0.04 3.22 3.04 3i8i21 GLY 67 H -0.03 0.34 -0.06 -0.55 8.43 8.13 3i8i21 GLY 67 HA2 0.24 0.02 0.32 -0.51 4.01 4.08 3i8i21 GLY 67 HA3 0.14 0.05 0.31 -0.51 4.01 4.00 3i8i21 LYS 68 H 0.09 0.07 0.15 -0.55 8.42 8.17 3i8i21 LYS 68 HA 0.04 0.04 0.50 -0.75 4.32 4.15 3i8i21 LYS 68 HB2 0.05 -0.03 0.13 -0.04 1.87 1.98 3i8i21 LYS 68 HB3 0.03 0.07 0.04 -0.04 1.79 1.89 3i8i21 LYS 68 HG2 0.05 0.02 0.07 -0.04 1.46 1.55 3i8i21 LYS 68 HG3 0.04 -0.02 0.08 -0.04 1.46 1.52 3i8i21 LYS 68 HD2 0.03 0.00 0.03 -0.04 1.69 1.70 3i8i21 LYS 68 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 3i8i21 LYS 68 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 3i8i21 LYS 68 HE3 0.03 -0.01 0.02 -0.04 2.99 2.98 3i8i21 LYS 69 H 0.03 0.05 0.17 -0.55 8.42 8.11 3i8i21 LYS 69 HA 0.06 0.32 0.51 -0.75 4.32 4.45 3i8i21 LYS 69 HB2 0.02 -0.04 -0.11 -0.04 1.87 1.70 3i8i21 LYS 69 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 3i8i21 LYS 69 HG2 0.02 -0.03 -0.07 -0.04 1.46 1.34 3i8i21 LYS 69 HG3 0.03 0.02 -0.64 -0.04 1.46 0.83 3i8i21 LYS 69 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 3i8i21 LYS 69 HD3 0.02 -0.09 -0.08 -0.04 1.68 1.49 3i8i21 LYS 69 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 3i8i21 LYS 69 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 3i8i21 ILE 70 H 0.12 0.65 0.41 -0.55 8.25 8.88 3i8i21 ILE 70 HA 0.04 0.12 0.78 -0.75 4.18 4.36 3i8i21 ILE 70 HB 0.07 -0.04 0.12 -0.04 1.89 2.01 3i8i21 ILE 70 HG12 0.04 0.01 -0.02 -0.04 1.49 1.49 3i8i21 ILE 70 HG13 0.08 0.12 -0.01 -0.04 1.21 1.36 3i8i21 ILE 70 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.72 3i8i21 ILE 70 HD13 0.02 -0.02 -0.02 -0.04 0.88 0.82 3i8i21 LEU 71 H 0.02 0.19 0.12 -0.55 8.37 8.16 3i8i21 LEU 71 HA 0.03 0.18 0.87 -0.75 4.35 4.68 3i8i21 LEU 71 HB2 0.02 -0.01 0.16 -0.04 1.64 1.77 3i8i21 LEU 71 HB3 0.01 -0.01 0.04 -0.04 1.64 1.65 3i8i21 LEU 71 HG 0.02 0.01 -0.07 -0.04 1.64 1.56 3i8i21 LEU 71 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 3i8i21 LEU 71 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3i8i21 VAL 72 H 0.04 0.59 0.23 -0.55 8.24 8.55 3i8i21 VAL 72 HA 0.01 0.09 0.78 -0.75 4.13 4.26 3i8i21 VAL 72 HB -0.01 -0.02 -0.02 -0.04 2.12 2.03 3i8i21 VAL 72 HG13 0.04 0.02 0.06 -0.04 0.97 1.05 3i8i21 VAL 72 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 3i8i21 SER 73 H 0.02 0.22 0.17 -0.55 8.46 8.32 3i8i21 SER 73 HA 0.03 0.32 1.13 -0.75 4.49 5.21 3i8i21 SER 73 HB2 0.02 0.00 0.05 -0.04 3.95 3.98 3i8i21 SER 73 HB3 0.02 -0.00 0.04 -0.04 3.93 3.94 3i8i21 LYS 74 H 0.05 0.49 0.34 -0.55 8.42 8.74 3i8i21 LYS 74 HA 0.13 0.18 0.89 -0.75 4.32 4.76 3i8i21 LYS 74 HB2 0.08 -0.05 0.07 -0.04 1.87 1.92 3i8i21 LYS 74 HB3 0.28 0.00 -0.05 -0.04 1.79 1.99 3i8i21 LYS 74 HG2 0.12 0.01 -0.07 -0.04 1.46 1.48 3i8i21 LYS 74 HG3 0.08 0.06 -0.37 -0.04 1.46 1.19 3i8i21 LYS 74 HD2 0.05 0.04 -0.18 -0.04 1.69 1.56 3i8i21 LYS 74 HD3 0.09 -0.03 -0.09 -0.04 1.68 1.61 3i8i21 LYS 74 HE2 0.07 0.01 -0.09 -0.04 2.99 2.93 3i8i21 LYS 74 HE3 0.11 -0.01 -0.08 -0.04 2.99 2.98 3i8i21 PHE 75 H 0.25 0.24 0.10 -0.55 8.34 8.37 3i8i21 PHE 75 HA 0.11 0.23 0.77 -0.75 4.62 4.97 3i8i21 PHE 75 HB2 0.03 0.07 -0.12 -0.04 3.15 3.09 3i8i21 PHE 75 HB3 0.04 -0.02 -0.00 -0.04 3.06 3.03 3i8i21 PHE 75 HD2 0.03 0.00 -0.11 -0.04 7.28 7.16 3i8i21 PHE 75 HE2 0.02 -0.04 -0.08 -0.04 7.38 7.24 3i8i21 PHE 75 HZ 0.02 -0.06 -0.06 -0.04 7.32 7.18 3i8i21 LYS 76 H -0.24 0.70 0.18 -0.55 8.42 8.51 3i8i21 LYS 76 HA -0.14 0.14 0.96 -0.75 4.32 4.52 3i8i21 LYS 76 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.84 3i8i21 LYS 76 HB3 -0.16 0.09 -0.04 -0.04 1.79 1.65 3i8i21 LYS 76 HG2 -0.12 0.04 -0.02 -0.04 1.46 1.32 3i8i21 LYS 76 HG3 -0.08 -0.08 -0.27 -0.04 1.46 1.00 3i8i21 LYS 76 HD2 -1.09 -0.03 -0.08 -0.04 1.69 0.45 3i8i21 LYS 76 HD3 -0.40 0.03 -0.05 -0.04 1.68 1.23 3i8i21 LYS 76 HE2 -0.32 0.00 -0.04 -0.04 2.99 2.60 3i8i21 LYS 76 HE3 -0.18 0.02 -0.03 -0.04 2.99 2.76 3i8i21 ALA 77 H -0.11 0.16 0.09 -0.55 8.40 7.99 3i8i21 ALA 77 HA -0.27 0.01 0.47 -0.75 4.34 3.80 3i8i21 ALA 77 HB3 0.21 0.02 0.07 -0.04 1.41 1.67 3i8i21 LYS 78 H 0.00 0.10 0.18 -0.55 8.42 8.15 3i8i21 LYS 78 HA -0.00 -0.01 0.37 -0.75 4.32 3.92 3i8i21 LYS 78 HB2 -0.01 0.17 -0.03 -0.04 1.87 1.96 3i8i21 LYS 78 HB3 -0.00 0.02 0.18 -0.04 1.79 1.95 3i8i21 LYS 78 HG2 0.02 0.01 0.06 -0.04 1.46 1.51 3i8i21 LYS 78 HG3 0.03 -0.11 -0.12 -0.04 1.46 1.22 3i8i21 LYS 78 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 3i8i21 LYS 78 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3i8i21 LYS 78 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 3i8i21 LYS 78 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 3i8i21 VAL 79 H -0.06 -0.33 0.04 -0.55 8.24 7.34 3i8i21 VAL 79 HA -0.02 0.09 0.40 -0.75 4.13 3.84 3i8i21 VAL 79 HB -0.06 0.27 -0.46 -0.04 2.12 1.83 3i8i21 VAL 79 HG13 -0.09 0.04 -0.32 -0.04 0.97 0.56 3i8i21 VAL 79 HG23 -0.04 -0.01 0.08 -0.04 0.95 0.94 3i8i21 GLN 80 H -0.05 -0.23 0.15 -0.55 8.47 7.80 3i8i21 GLN 80 HA -0.03 0.00 0.32 -0.75 4.36 3.90 3i8i21 GLN 80 HB2 -0.00 -0.07 -0.23 -0.04 2.15 1.81 3i8i21 GLN 80 HB3 0.00 0.11 0.12 -0.04 2.02 2.21 3i8i21 GLN 80 HG2 0.00 0.02 0.03 -0.04 2.40 2.41 3i8i21 GLN 80 HG3 0.00 0.02 0.08 -0.04 2.39 2.46 3i8i21 GLN 80 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 3i8i21 GLN 80 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 3i8i21 TYR 81 H -0.05 0.21 -0.33 -0.55 8.29 7.57 3i8i21 TYR 81 HA -0.06 0.19 0.97 -0.75 4.56 4.90 3i8i21 TYR 81 HB2 -0.08 0.13 -0.02 -0.04 3.06 3.05 3i8i21 TYR 81 HB3 -0.16 -0.07 0.09 -0.04 2.98 2.80 3i8i21 TYR 81 HD2 -0.07 -0.08 -0.16 -0.04 7.15 6.80 3i8i21 TYR 81 HE2 -0.01 -0.03 -0.14 -0.04 6.85 6.62 3i8i21 ARG 82 H -0.41 0.34 0.13 -0.55 8.46 7.97 3i8i21 ARG 82 HA -0.13 0.23 0.72 -0.75 4.34 4.40 3i8i21 ARG 82 HB2 -0.05 -0.00 -0.03 -0.04 1.90 1.77 3i8i21 ARG 82 HB3 0.06 0.04 0.04 -0.04 1.80 1.90 3i8i21 ARG 82 HG2 -0.01 0.18 -0.38 -0.04 1.67 1.41 3i8i21 ARG 82 HG3 -0.07 -0.16 -1.03 -0.04 1.67 0.37 3i8i21 ARG 82 HD2 0.03 0.02 -0.14 -0.04 3.22 3.09 3i8i21 ARG 82 HD3 0.13 0.02 -0.10 -0.04 3.22 3.22 3i8i21 ARG 83 H -0.10 0.51 0.27 -0.55 8.46 8.59 3i8i21 ARG 83 HA -0.12 0.17 0.92 -0.75 4.34 4.55 3i8i21 ARG 83 HB2 -0.08 -0.07 0.07 -0.04 1.90 1.78 3i8i21 ARG 83 HB3 -0.07 0.07 -0.01 -0.04 1.80 1.74 3i8i21 ARG 83 HG2 -0.75 -0.12 -0.43 -0.04 1.67 0.33 3i8i21 ARG 83 HG3 -0.15 0.01 -0.10 -0.04 1.67 1.38 3i8i21 ARG 83 HD2 -0.12 -0.01 -0.00 -0.04 3.22 3.05 3i8i21 ARG 83 HD3 -0.17 0.06 0.19 -0.04 3.22 3.26 3i8i21 LYS 84 H -0.03 0.24 0.18 -0.55 8.42 8.24 3i8i21 LYS 84 HA 0.00 0.20 0.98 -0.75 4.32 4.74 3i8i21 LYS 84 HB2 -0.00 -0.01 -0.05 -0.04 1.87 1.76 3i8i21 LYS 84 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 3i8i21 LYS 84 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.24 3i8i21 LYS 84 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 3i8i21 LYS 84 HD2 0.00 -0.00 -0.05 -0.04 1.69 1.60 3i8i21 LYS 84 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 3i8i21 LYS 84 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 3i8i21 LYS 84 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 3i8i21 LYS 85 H 0.02 0.41 0.15 -0.55 8.42 8.44 3i8i21 LYS 85 HA 0.02 0.09 0.82 -0.75 4.32 4.49 3i8i21 LYS 85 HB2 0.02 0.03 -0.05 -0.04 1.87 1.83 3i8i21 LYS 85 HB3 0.03 0.10 0.01 -0.04 1.79 1.89 3i8i21 LYS 85 HG2 0.07 -0.06 -0.48 -0.04 1.46 0.95 3i8i21 LYS 85 HG3 0.04 0.05 -0.04 -0.04 1.46 1.48 3i8i21 LYS 85 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.59 3i8i21 LYS 85 HD3 0.08 -0.00 -0.08 -0.04 1.68 1.63 3i8i21 LYS 85 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 3i8i21 LYS 85 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 3i8i21 GLY 86 H 0.02 0.16 0.16 -0.55 8.43 8.23 3i8i21 GLY 86 HA2 0.04 0.16 0.80 -0.51 4.01 4.50 3i8i21 GLY 86 HA3 0.02 0.01 0.30 -0.51 4.01 3.83 3i8i21 HIS 87 H 0.11 0.51 0.30 -0.55 8.41 8.78 3i8i21 HIS 87 HA 0.00 0.19 1.02 -0.75 4.63 5.10 3i8i21 HIS 87 HB2 0.01 0.03 -0.15 -0.04 3.26 3.11 3i8i21 HIS 87 HB3 0.01 0.03 0.11 -0.04 3.20 3.31 3i8i21 HIS 87 HD2 0.02 -0.08 -0.42 -0.04 6.97 6.44 3i8i21 HIS 87 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 3i8i21 ARG 88 H -0.43 0.30 0.11 -0.55 8.46 7.90 3i8i21 ARG 88 HA -0.02 0.17 0.67 -0.75 4.34 4.41 3i8i21 ARG 88 HB2 -0.12 -0.01 0.06 -0.04 1.90 1.78 3i8i21 ARG 88 HB3 -0.07 0.10 -0.10 -0.04 1.80 1.69 3i8i21 ARG 88 HG2 -0.01 0.04 -0.28 -0.04 1.67 1.37 3i8i21 ARG 88 HG3 -0.06 -0.07 -0.28 -0.04 1.67 1.22 3i8i21 ARG 88 HD2 -0.02 -0.05 -0.07 -0.04 3.22 3.04 3i8i21 ARG 88 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 3i8i21 GLN 89 H 0.05 0.16 0.02 -0.55 8.47 8.15 3i8i21 GLN 89 HA -0.07 0.23 0.79 -0.75 4.36 4.56 3i8i21 GLN 89 HB2 0.33 -0.00 0.02 -0.04 2.15 2.45 3i8i21 GLN 89 HB3 0.14 -0.06 0.13 -0.04 2.02 2.18 3i8i21 GLN 89 HG2 0.13 -0.03 -0.04 -0.04 2.40 2.43 3i8i21 GLN 89 HG3 0.10 0.13 -0.21 -0.04 2.39 2.37 3i8i21 GLN 89 HE21 0.10 -0.01 0.01 -0.04 6.97 7.03 3i8i21 GLN 89 HE22 0.09 -0.01 -0.00 -0.04 7.69 7.72 3i8i21 PRO 90 HA -0.22 0.30 0.66 -0.51 4.44 4.68 3i8i21 PRO 90 HB2 -0.05 -0.00 0.07 -0.04 2.28 2.25 3i8i21 PRO 90 HB3 -0.08 0.04 0.17 -0.04 2.02 2.11 3i8i21 PRO 90 HG2 -0.02 -0.02 0.18 -0.04 2.03 2.13 3i8i21 PRO 90 HG3 -0.04 0.04 0.13 -0.04 2.03 2.13 3i8i21 PRO 90 HD2 -0.06 0.05 0.38 -0.04 3.68 4.00 3i8i21 PRO 90 HD3 -0.11 0.25 0.27 -0.04 3.65 4.01 3i8i21 TYR 91 H -0.49 0.38 0.29 -0.55 8.29 7.92 3i8i21 TYR 91 HA -0.04 0.07 0.92 -0.75 4.56 4.75 3i8i21 TYR 91 HB2 -0.03 -0.02 0.03 -0.04 3.06 3.00 3i8i21 TYR 91 HB3 -0.01 0.08 -0.20 -0.04 2.98 2.82 3i8i21 TYR 91 HD2 -0.01 0.08 -0.53 -0.04 7.15 6.65 3i8i21 TYR 91 HE2 0.01 0.05 -0.30 -0.04 6.85 6.56 3i8i21 THR 92 H 0.12 0.65 0.24 -0.55 8.28 8.74 3i8i21 THR 92 HA 0.05 0.23 1.00 -0.75 4.39 4.91 3i8i21 THR 92 HB -0.20 0.08 -0.01 -0.04 4.32 4.15 3i8i21 THR 92 HG23 -0.91 0.06 -0.03 -0.04 1.22 0.31 3i8i21 GLU 93 H 0.11 0.60 0.28 -0.55 8.60 9.05 3i8i21 GLU 93 HA -0.10 0.16 0.72 -0.75 4.29 4.32 3i8i21 GLU 93 HB2 -0.06 -0.05 -0.01 -0.04 2.09 1.93 3i8i21 GLU 93 HB3 0.02 -0.05 0.08 -0.04 1.99 2.00 3i8i21 GLU 93 HG2 -0.05 0.14 -0.21 -0.04 2.34 2.19 3i8i21 GLU 93 HG3 -0.11 -0.06 -0.22 -0.04 2.34 1.91 3i8i21 LEU 94 H -0.08 0.77 0.38 -0.55 8.37 8.89 3i8i21 LEU 94 HA -0.02 0.22 0.87 -0.75 4.35 4.67 3i8i21 LEU 94 HB2 -0.08 -0.01 -0.00 -0.04 1.64 1.50 3i8i21 LEU 94 HB3 -0.04 -0.07 -0.07 -0.04 1.64 1.42 3i8i21 LEU 94 HG -0.08 0.12 -0.16 -0.04 1.64 1.48 3i8i21 LEU 94 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 3i8i21 LEU 94 HD23 -0.02 0.00 -0.27 -0.04 0.89 0.55 3i8i21 LEU 95 H -0.02 0.25 0.12 -0.55 8.37 8.18 3i8i21 LEU 95 HA -0.02 0.25 0.83 -0.75 4.35 4.66 3i8i21 LEU 95 HB2 -0.01 0.08 -0.11 -0.04 1.64 1.57 3i8i21 LEU 95 HB3 -0.00 -0.14 0.14 -0.04 1.64 1.60 3i8i21 LEU 95 HG -0.01 0.01 -0.09 -0.04 1.64 1.51 3i8i21 LEU 95 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 3i8i21 LEU 95 HD23 -0.01 0.02 -0.27 -0.04 0.89 0.59 3i8i21 ILE 96 H -0.01 0.80 0.24 -0.55 8.25 8.73 3i8i21 ILE 96 HA -0.01 0.09 0.61 -0.75 4.18 4.12 3i8i21 ILE 96 HB 0.00 -0.12 0.18 -0.04 1.89 1.91 3i8i21 ILE 96 HG12 -0.02 0.17 -0.03 -0.04 1.49 1.57 3i8i21 ILE 96 HG13 0.00 -0.11 -0.08 -0.04 1.21 0.98 3i8i21 ILE 96 HG23 0.01 -0.02 -0.50 -0.04 0.93 0.38 3i8i21 ILE 96 HD13 -0.01 -0.00 -0.23 -0.04 0.88 0.59 3i8i21 LYS 97 H 0.00 0.70 0.55 -0.55 8.42 9.11 3i8i21 LYS 97 HA 0.00 0.13 1.03 -0.75 4.32 4.73 3i8i21 LYS 97 HB2 0.00 0.03 0.17 -0.04 1.87 2.03 3i8i21 LYS 97 HB3 0.00 -0.03 0.03 -0.04 1.79 1.76 3i8i21 LYS 97 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 3i8i21 LYS 97 HG3 -0.00 -0.02 -0.30 -0.04 1.46 1.10 3i8i21 LYS 97 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.59 3i8i21 LYS 97 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 3i8i21 LYS 97 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 3i8i21 LYS 97 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 3i8i21 GLU 98 H 0.00 0.35 0.38 -0.55 8.60 8.78 3i8i21 GLU 98 HA 0.00 0.25 0.94 -0.75 4.29 4.73 3i8i21 GLU 98 HB2 0.00 -0.07 0.22 -0.04 2.09 2.20 3i8i21 GLU 98 HB3 -0.00 -0.01 0.07 -0.04 1.99 2.01 3i8i21 GLU 98 HG2 0.00 -0.02 -0.08 -0.04 2.34 2.20 3i8i21 GLU 98 HG3 0.00 0.03 -0.00 -0.04 2.34 2.32 3i8i21 ILE 99 H -0.00 0.22 0.05 -0.55 8.25 7.97 3i8i21 ILE 99 HA -0.00 0.11 0.71 -0.75 4.18 4.25 3i8i21 ILE 99 HB -0.02 -0.01 0.23 -0.04 1.89 2.06 3i8i21 ILE 99 HG12 -0.00 -0.05 0.06 -0.04 1.49 1.46 3i8i21 ILE 99 HG13 0.00 0.14 0.03 -0.04 1.21 1.34 3i8i21 ILE 99 HG23 -0.00 0.06 -0.06 -0.04 0.93 0.89 3i8i21 ILE 99 HD13 0.01 -0.06 -0.67 -0.04 0.88 0.12 3i8i21 ARG 100 H -0.00 0.15 -0.04 -0.55 8.46 8.01 3i8i21 ARG 100 HA -0.01 0.02 0.60 -0.75 4.34 4.20 3i8i21 ARG 100 HB2 -0.00 0.06 0.16 -0.04 1.90 2.08 3i8i21 ARG 100 HB3 -0.00 0.10 0.02 -0.04 1.80 1.88 3i8i21 ARG 100 HG2 -0.00 -0.06 -0.00 -0.04 1.67 1.57 3i8i21 ARG 100 HG3 -0.00 -0.08 0.02 -0.04 1.67 1.57 3i8i21 ARG 100 HD2 -0.00 0.06 -0.00 -0.04 3.22 3.23 3i8i21 ARG 100 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3i8i21 GLY 101 H -0.02 0.13 0.16 -0.55 8.43 8.15 3i8i21 GLY 101 HA2 -0.02 0.10 0.38 -0.51 4.01 3.96 3i8i21 GLY 101 HA3 -0.02 0.06 0.17 -0.51 4.01 3.71