============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 4 1.000 -6.604 -4.141 -29.250 -99.200 -91.000 PHE 6 1.000 -8.402 -8.192 -39.711 -99.200 -91.000 TYR 27 0.840 1.866 11.457 -31.774 -99.200 -91.000 TYR 52 0.840 -5.768 17.566 -17.406 -99.200 -91.000 TYR 53 0.840 -1.747 16.701 -20.354 -99.200 -91.000 TYR 62 0.840 -10.714 -0.374 -26.658 -99.200 -91.000 PHE 64 1.000 -5.342 -5.682 -25.524 -99.200 -91.000 HIS 79 0.900 9.565 -2.715 -25.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n4zA1 MET 0 HA 0.01 0.00 0.18 -0.75 4.52 3.96 3n4zA1 MET 0 HB2 -0.00 0.00 -0.00 -0.04 2.15 2.10 3n4zA1 MET 0 HB3 0.01 0.00 -0.20 -0.04 2.03 1.80 3n4zA1 MET 0 HG2 0.01 0.01 0.04 -0.04 2.63 2.66 3n4zA1 MET 0 HG3 0.01 0.00 0.01 -0.04 2.56 2.54 3n4zA1 MET 0 HE3 0.04 0.00 0.01 -0.04 2.10 2.11 3n4zA1 VAL 1 H 0.03 0.18 0.08 -0.55 8.24 7.97 3n4zA1 VAL 1 HA 0.01 0.19 0.85 -0.75 4.13 4.42 3n4zA1 VAL 1 HB 0.01 0.10 -0.03 -0.04 2.12 2.17 3n4zA1 VAL 1 HG13 0.03 0.01 0.02 -0.04 0.97 0.98 3n4zA1 VAL 1 HG23 0.04 -0.03 -0.31 -0.04 0.95 0.61 3n4zA1 ASP 2 H 0.03 0.24 0.06 -0.55 8.40 8.18 3n4zA1 ASP 2 HA 0.11 0.15 0.81 -0.75 4.63 4.95 3n4zA1 ASP 2 HB2 0.02 0.14 0.03 -0.04 2.71 2.85 3n4zA1 ASP 2 HB3 0.03 0.04 0.17 -0.04 2.70 2.89 3n4zA1 PHE 3 H 0.29 0.29 0.06 -0.55 8.34 8.42 3n4zA1 PHE 3 HA 0.04 0.12 0.33 -0.75 4.62 4.35 3n4zA1 PHE 3 HB2 0.18 0.12 0.09 -0.04 3.15 3.50 3n4zA1 PHE 3 HB3 0.20 -0.06 0.13 -0.04 3.06 3.28 3n4zA1 PHE 3 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 3n4zA1 PHE 3 HE2 -0.44 0.05 -0.11 -0.04 7.38 6.84 3n4zA1 PHE 3 HZ -0.30 0.03 -0.12 -0.04 7.32 6.89 3n4zA1 ALA 4 H 0.25 0.13 -0.09 -0.55 8.40 8.14 3n4zA1 ALA 4 HA -0.12 0.09 0.32 -0.75 4.34 3.88 3n4zA1 ALA 4 HB3 0.11 0.03 0.03 -0.04 1.41 1.55 3n4zA1 PHE 5 H 0.17 0.06 -0.40 -0.55 8.34 7.61 3n4zA1 PHE 5 HA -0.05 0.11 0.42 -0.75 4.62 4.35 3n4zA1 PHE 5 HB2 -0.01 -0.01 0.07 -0.04 3.15 3.15 3n4zA1 PHE 5 HB3 -0.03 0.06 0.13 -0.04 3.06 3.19 3n4zA1 PHE 5 HD2 -0.03 -0.01 -0.12 -0.04 7.28 7.08 3n4zA1 PHE 5 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 3n4zA1 PHE 5 HZ -0.02 0.04 -0.03 -0.04 7.32 7.27 3n4zA1 GLU 6 H 0.07 0.55 -0.05 -0.55 8.60 8.63 3n4zA1 GLU 6 HA -0.07 0.01 0.45 -0.75 4.29 3.93 3n4zA1 GLU 6 HB2 -0.14 0.10 0.06 -0.04 2.09 2.07 3n4zA1 GLU 6 HB3 -0.07 -0.12 -0.02 -0.04 1.99 1.74 3n4zA1 GLU 6 HG2 0.13 0.26 0.04 -0.04 2.34 2.72 3n4zA1 GLU 6 HG3 0.03 0.04 -0.15 -0.04 2.34 2.22 3n4zA1 LEU 7 H -0.40 0.70 -0.07 -0.55 8.37 8.05 3n4zA1 LEU 7 HA -0.31 0.01 0.39 -0.75 4.35 3.69 3n4zA1 LEU 7 HB2 -0.97 -0.01 0.02 -0.04 1.64 0.63 3n4zA1 LEU 7 HB3 -0.43 0.06 0.05 -0.04 1.64 1.28 3n4zA1 LEU 7 HG -0.22 0.07 -0.25 -0.04 1.64 1.19 3n4zA1 LEU 7 HD13 -0.22 -0.02 -0.09 -0.04 0.93 0.57 3n4zA1 LEU 7 HD23 -0.23 -0.01 -0.13 -0.04 0.89 0.47 3n4zA1 LYS 8 H -0.24 0.50 -0.20 -0.55 8.42 7.92 3n4zA1 LYS 8 HA -0.16 0.08 0.44 -0.75 4.32 3.93 3n4zA1 LYS 9 H -0.36 0.55 -0.10 -0.55 8.42 7.95 3n4zA1 LYS 9 HA -0.25 0.04 0.43 -0.75 4.32 3.79 3n4zA1 LYS 9 HB2 -0.63 0.09 0.12 -0.04 1.87 1.41 3n4zA1 LYS 9 HB3 -0.23 -0.02 0.16 -0.04 1.79 1.66 3n4zA1 LYS 9 HG2 -0.09 0.01 -0.12 -0.04 1.46 1.22 3n4zA1 LYS 9 HG3 -0.11 -0.09 -0.14 -0.04 1.46 1.08 3n4zA1 LYS 9 HD2 -0.08 0.02 -0.02 -0.04 1.69 1.57 3n4zA1 LYS 9 HD3 -0.15 -0.01 0.09 -0.04 1.68 1.57 3n4zA1 LYS 9 HE2 -0.47 0.01 -0.00 -0.04 2.99 2.49 3n4zA1 LYS 9 HE3 -0.39 -0.01 -0.02 -0.04 2.99 2.53 3n4zA1 ALA 10 H -0.17 0.63 -0.17 -0.55 8.40 8.13 3n4zA1 ALA 10 HA -0.09 0.09 0.41 -0.75 4.34 4.00 3n4zA1 ALA 10 HB3 -0.11 -0.02 0.05 -0.04 1.41 1.29 3n4zA1 GLN 11 H -0.14 0.50 -0.23 -0.55 8.47 8.05 3n4zA1 GLN 11 HA -0.08 -0.04 0.32 -0.75 4.36 3.81 3n4zA1 GLN 11 HB2 -0.11 -0.04 0.07 -0.04 2.15 2.03 3n4zA1 GLN 11 HB3 -0.11 0.07 0.17 -0.04 2.02 2.11 3n4zA1 GLN 11 HG2 -0.07 0.03 -0.16 -0.04 2.40 2.15 3n4zA1 GLN 11 HG3 -0.07 -0.07 0.04 -0.04 2.39 2.26 3n4zA1 GLN 11 HE21 -0.06 0.47 0.16 -0.04 6.97 7.50 3n4zA1 GLN 11 HE22 -0.05 -0.09 0.03 -0.04 7.69 7.54 3n4zA1 ASP 12 H -0.11 0.47 -0.20 -0.55 8.40 8.00 3n4zA1 ASP 12 HA -0.07 0.04 0.44 -0.75 4.63 4.30 3n4zA1 ASP 12 HB2 -0.10 0.05 0.12 -0.04 2.71 2.73 3n4zA1 ASP 12 HB3 -0.11 -0.00 0.15 -0.04 2.70 2.70 3n4zA1 THR 13 H -0.08 0.36 -0.06 -0.55 8.28 7.95 3n4zA1 THR 13 HA -0.04 0.23 0.83 -0.75 4.39 4.65 3n4zA1 THR 13 HB -0.04 -0.02 0.14 -0.04 4.32 4.36 3n4zA1 THR 13 HG23 -0.06 0.01 -0.03 -0.04 1.22 1.10 3n4zA1 GLY 14 H -0.06 0.36 -0.05 -0.55 8.43 8.13 3n4zA1 GLY 14 HA2 -0.03 0.06 0.86 -0.51 4.01 4.39 3n4zA1 GLY 14 HA3 -0.04 0.16 0.35 -0.51 4.01 3.96 3n4zA1 LYS 15 H -0.04 0.49 0.36 -0.55 8.42 8.67 3n4zA1 LYS 15 HA -0.04 0.25 0.89 -0.75 4.32 4.66 3n4zA1 ILE 16 H -0.06 0.33 0.19 -0.55 8.25 8.16 3n4zA1 ILE 16 HA -0.10 0.17 1.11 -0.75 4.18 4.60 3n4zA1 ILE 16 HB -0.08 0.01 -0.03 -0.04 1.89 1.75 3n4zA1 ILE 16 HG12 -0.07 0.06 -0.00 -0.04 1.49 1.44 3n4zA1 ILE 16 HG13 -0.06 -0.03 -0.18 -0.04 1.21 0.90 3n4zA1 ILE 16 HG23 -0.08 0.02 -0.34 -0.04 0.93 0.49 3n4zA1 ILE 16 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.59 3n4zA1 VAL 17 H -0.18 0.67 0.35 -0.55 8.24 8.53 3n4zA1 VAL 17 HA -0.07 0.21 1.04 -0.75 4.13 4.56 3n4zA1 VAL 17 HB -0.38 -0.06 0.03 -0.04 2.12 1.68 3n4zA1 VAL 17 HG13 0.01 0.02 0.01 -0.04 0.97 0.98 3n4zA1 VAL 17 HG23 -0.26 0.03 -0.13 -0.04 0.95 0.55 3n4zA1 MET 18 H -0.02 0.21 0.19 -0.55 8.47 8.30 3n4zA1 MET 18 HA -0.01 0.15 0.96 -0.75 4.52 4.87 3n4zA1 MET 18 HB2 0.02 0.04 0.10 -0.04 2.15 2.27 3n4zA1 MET 18 HB3 0.04 -0.04 0.03 -0.04 2.03 2.02 3n4zA1 MET 18 HG2 -0.00 -0.02 -0.09 -0.04 2.63 2.47 3n4zA1 MET 18 HG3 -0.03 -0.03 -0.38 -0.04 2.56 2.08 3n4zA1 MET 18 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 3n4zA1 GLY 19 H 0.03 0.61 0.33 -0.55 8.43 8.85 3n4zA1 GLY 19 HA2 0.04 -0.08 0.47 -0.51 4.01 3.93 3n4zA1 GLY 19 HA3 0.03 0.20 0.86 -0.51 4.01 4.59 3n4zA1 ALA 20 H 0.03 0.14 0.19 -0.55 8.40 8.22 3n4zA1 ALA 20 HA 0.05 0.13 0.40 -0.75 4.34 4.16 3n4zA1 ALA 20 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 3n4zA1 LYS 21 H 0.03 0.10 -0.09 -0.55 8.42 7.90 3n4zA1 LYS 21 HA 0.03 0.11 0.27 -0.75 4.32 3.97 3n4zA1 LYS 22 H 0.05 0.10 -0.27 -0.55 8.42 7.74 3n4zA1 LYS 22 HA 0.12 0.12 0.48 -0.75 4.32 4.28 3n4zA1 LYS 22 HB2 0.06 0.12 -0.14 -0.04 1.87 1.87 3n4zA1 LYS 22 HB3 0.16 0.03 -0.13 -0.04 1.79 1.81 3n4zA1 LYS 22 HG2 0.10 0.02 -0.02 -0.04 1.46 1.52 3n4zA1 LYS 22 HG3 0.06 -0.08 -0.00 -0.04 1.46 1.39 3n4zA1 LYS 22 HD2 0.05 0.13 0.06 -0.04 1.69 1.88 3n4zA1 LYS 22 HD3 0.09 -0.02 -0.02 -0.04 1.68 1.70 3n4zA1 LYS 22 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 3n4zA1 LYS 22 HE3 0.04 -0.02 0.01 -0.04 2.99 2.99 3n4zA1 SER 23 H 0.07 0.35 -0.44 -0.55 8.46 7.89 3n4zA1 SER 23 HA 0.07 0.06 0.20 -0.75 4.49 4.08 3n4zA1 SER 23 HB2 0.06 0.03 0.01 -0.04 3.95 4.00 3n4zA1 SER 23 HB3 0.06 0.02 -0.18 -0.04 3.93 3.79 3n4zA1 ILE 24 H 0.07 0.51 -0.18 -0.55 8.25 8.11 3n4zA1 ILE 24 HA 0.10 0.06 0.35 -0.75 4.18 3.94 3n4zA1 ILE 24 HB 0.05 0.06 0.10 -0.04 1.89 2.05 3n4zA1 ILE 24 HG12 0.12 -0.02 -0.06 -0.04 1.49 1.49 3n4zA1 ILE 24 HG13 0.08 0.13 0.04 -0.04 1.21 1.41 3n4zA1 ILE 24 HG23 0.04 0.00 -0.20 -0.04 0.93 0.73 3n4zA1 ILE 24 HD13 0.07 -0.04 -0.06 -0.04 0.88 0.82 3n4zA1 GLN 25 H 0.05 0.44 -0.23 -0.55 8.47 8.18 3n4zA1 GLN 25 HA -0.09 0.03 0.37 -0.75 4.36 3.91 3n4zA1 GLN 25 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 3n4zA1 GLN 25 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 3n4zA1 GLN 25 HG2 -0.08 -0.03 -0.04 -0.04 2.40 2.21 3n4zA1 GLN 25 HG3 -0.17 0.03 -0.23 -0.04 2.39 1.98 3n4zA1 GLN 25 HE21 -0.10 0.02 -0.04 -0.04 6.97 6.80 3n4zA1 GLN 25 HE22 -0.14 0.02 -0.07 -0.04 7.69 7.47 3n4zA1 TYR 26 H 0.25 0.66 -0.24 -0.55 8.29 8.41 3n4zA1 TYR 26 HA -0.01 0.01 0.36 -0.75 4.56 4.17 3n4zA1 TYR 26 HB2 0.01 0.08 0.04 -0.04 3.06 3.14 3n4zA1 TYR 26 HB3 0.01 -0.03 -0.22 -0.04 2.98 2.70 3n4zA1 TYR 26 HD2 0.00 0.17 -0.27 -0.04 7.15 7.01 3n4zA1 TYR 26 HE2 -0.00 0.04 -0.03 -0.04 6.85 6.82 3n4zA1 ALA 27 H 0.11 0.37 -0.44 -0.55 8.40 7.90 3n4zA1 ALA 27 HA 0.10 0.04 0.27 -0.75 4.34 4.00 3n4zA1 ALA 27 HB3 0.13 0.01 0.02 -0.04 1.41 1.53 3n4zA1 LYS 28 H -0.08 0.55 -0.10 -0.55 8.42 8.23 3n4zA1 LYS 28 HA -0.11 0.02 0.41 -0.75 4.32 3.88 3n4zA1 LYS 28 HB2 -0.20 0.11 0.13 -0.04 1.87 1.87 3n4zA1 LYS 28 HB3 -0.21 -0.04 -0.00 -0.04 1.79 1.50 3n4zA1 LYS 28 HG2 -1.10 -0.03 0.03 -0.04 1.46 0.32 3n4zA1 LYS 28 HG3 -0.96 0.02 -0.00 -0.04 1.46 0.47 3n4zA1 LYS 28 HD2 -0.26 -0.03 -0.07 -0.04 1.69 1.29 3n4zA1 LYS 28 HD3 -0.28 -0.01 -0.02 -0.04 1.68 1.33 3n4zA1 LYS 28 HE2 -0.54 0.00 -0.03 -0.04 2.99 2.37 3n4zA1 LYS 28 HE3 -0.48 -0.03 -0.08 -0.04 2.99 2.35 3n4zA1 MET 29 H -0.04 0.24 -0.68 -0.55 8.47 7.44 3n4zA1 MET 29 HA -0.05 0.14 0.55 -0.75 4.52 4.41 3n4zA1 MET 29 HB2 -0.15 -0.05 0.04 -0.04 2.15 1.95 3n4zA1 MET 29 HB3 -0.11 -0.04 0.06 -0.04 2.03 1.90 3n4zA1 MET 29 HG2 -0.10 -0.03 -0.11 -0.04 2.63 2.35 3n4zA1 MET 29 HG3 -0.14 0.24 -0.03 -0.04 2.56 2.59 3n4zA1 MET 29 HE3 -0.51 -0.01 -0.18 -0.04 2.10 1.36 3n4zA1 GLY 30 H 0.02 0.32 -0.09 -0.55 8.43 8.13 3n4zA1 GLY 30 HA2 0.04 0.07 0.31 -0.51 4.01 3.92 3n4zA1 GLY 30 HA3 0.02 0.10 0.49 -0.51 4.01 4.11 3n4zA1 GLY 31 H 0.04 0.14 -0.24 -0.55 8.43 7.82 3n4zA1 GLY 31 HA2 0.07 0.19 0.58 -0.51 4.01 4.33 3n4zA1 GLY 31 HA3 0.06 -0.08 0.28 -0.51 4.01 3.75 3n4zA1 ALA 32 H 0.12 0.27 -0.44 -0.55 8.40 7.80 3n4zA1 ALA 32 HA 0.07 0.14 0.70 -0.75 4.34 4.49 3n4zA1 ALA 32 HB3 0.04 -0.02 -0.19 -0.04 1.41 1.20 3n4zA1 LYS 33 H 0.01 0.65 0.37 -0.55 8.42 8.90 3n4zA1 LYS 33 HA 0.03 0.22 0.81 -0.75 4.32 4.63 3n4zA1 LYS 33 HB2 0.00 -0.08 0.01 -0.04 1.87 1.77 3n4zA1 LYS 33 HB3 0.01 -0.03 0.06 -0.04 1.79 1.78 3n4zA1 LYS 33 HG2 0.01 0.12 -0.02 -0.04 1.46 1.53 3n4zA1 LYS 33 HG3 0.00 -0.10 -0.03 -0.04 1.46 1.30 3n4zA1 LYS 33 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 3n4zA1 LYS 33 HD3 0.02 0.11 -0.12 -0.04 1.68 1.65 3n4zA1 LYS 33 HE2 0.02 0.05 -0.00 -0.04 2.99 3.01 3n4zA1 LYS 33 HE3 0.01 -0.07 0.02 -0.04 2.99 2.90 3n4zA1 LEU 34 H 0.01 0.25 0.21 -0.55 8.37 8.29 3n4zA1 LEU 34 HA 0.05 0.39 0.75 -0.75 4.35 4.78 3n4zA1 LEU 34 HB2 0.02 0.13 -0.22 -0.04 1.64 1.53 3n4zA1 LEU 34 HB3 0.01 -0.19 -0.05 -0.04 1.64 1.37 3n4zA1 LEU 34 HG 0.08 -0.13 -0.49 -0.04 1.64 1.07 3n4zA1 LEU 34 HD13 0.09 0.08 -0.19 -0.04 0.93 0.87 3n4zA1 LEU 34 HD23 0.01 -0.03 -0.24 -0.04 0.89 0.59 3n4zA1 ILE 35 H 0.07 0.79 0.29 -0.55 8.25 8.85 3n4zA1 ILE 35 HA 0.05 0.16 1.13 -0.75 4.18 4.77 3n4zA1 ILE 35 HB 0.08 0.02 0.06 -0.04 1.89 2.00 3n4zA1 ILE 35 HG12 0.05 0.00 -0.26 -0.04 1.49 1.24 3n4zA1 ILE 35 HG13 0.07 0.13 -0.29 -0.04 1.21 1.07 3n4zA1 ILE 35 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 3n4zA1 ILE 35 HD13 0.09 -0.02 -0.15 -0.04 0.88 0.76 3n4zA1 ILE 36 H 0.08 0.58 0.27 -0.55 8.25 8.63 3n4zA1 ILE 36 HA 0.20 0.39 1.13 -0.75 4.18 5.14 3n4zA1 ILE 36 HB 0.14 -0.06 0.05 -0.04 1.89 1.99 3n4zA1 ILE 36 HG12 0.37 0.10 -0.14 -0.04 1.49 1.78 3n4zA1 ILE 36 HG13 0.15 -0.03 -0.31 -0.04 1.21 0.98 3n4zA1 ILE 36 HG23 0.31 -0.03 -0.23 -0.04 0.93 0.95 3n4zA1 ILE 36 HD13 0.27 -0.01 -0.15 -0.04 0.88 0.95 3n4zA1 VAL 37 H 0.07 0.73 0.40 -0.55 8.24 8.89 3n4zA1 VAL 37 HA 0.07 0.15 1.19 -0.75 4.13 4.78 3n4zA1 VAL 37 HB 0.04 -0.02 0.10 -0.04 2.12 2.21 3n4zA1 VAL 37 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.76 3n4zA1 VAL 37 HG23 -0.00 0.04 -0.13 -0.04 0.95 0.81 3n4zA1 ALA 38 H 0.07 0.71 0.32 -0.55 8.40 8.96 3n4zA1 ALA 38 HA 0.14 0.14 0.61 -0.75 4.34 4.47 3n4zA1 ALA 38 HB3 0.10 -0.05 0.03 -0.04 1.41 1.45 3n4zA1 ARG 39 H -0.07 0.55 0.20 -0.55 8.46 8.59 3n4zA1 ARG 39 HA -0.08 0.10 0.34 -0.75 4.34 3.95 3n4zA1 ARG 39 HB2 -0.18 0.11 0.06 -0.04 1.90 1.84 3n4zA1 ARG 39 HB3 -0.12 -0.12 -0.14 -0.04 1.80 1.37 3n4zA1 ARG 39 HG2 -0.07 -0.08 -0.18 -0.04 1.67 1.30 3n4zA1 ARG 39 HG3 -0.09 0.00 0.08 -0.04 1.67 1.62 3n4zA1 ARG 39 HD2 -0.14 0.00 0.07 -0.04 3.22 3.11 3n4zA1 ARG 39 HD3 -0.12 0.08 0.03 -0.04 3.22 3.16 3n4zA1 ASN 40 H -0.01 -0.06 -0.25 -0.55 8.53 7.66 3n4zA1 ASN 40 HA -0.02 0.37 0.94 -0.75 4.76 5.30 3n4zA1 ASN 40 HB2 -0.00 0.05 0.15 -0.04 2.88 3.04 3n4zA1 ASN 40 HB3 -0.02 0.04 -0.00 -0.04 2.79 2.77 3n4zA1 ASN 40 HD21 0.02 -0.17 0.07 -0.04 7.03 6.90 3n4zA1 ASN 40 HD22 0.00 0.14 0.05 -0.04 7.74 7.90 3n4zA1 ALA 41 H 0.00 0.55 -0.42 -0.55 8.40 7.99 3n4zA1 ALA 41 HA 0.02 -0.09 0.62 -0.75 4.34 4.14 3n4zA1 ALA 41 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 3n4zA1 LYS 42 H 0.02 0.03 0.15 -0.55 8.42 8.06 3n4zA1 LYS 42 HA 0.01 0.19 0.47 -0.75 4.32 4.23 3n4zA1 LYS 42 HB2 0.02 -0.11 0.16 -0.04 1.87 1.90 3n4zA1 LYS 42 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 3n4zA1 LYS 42 HG2 0.01 0.10 0.10 -0.04 1.46 1.62 3n4zA1 LYS 42 HG3 0.01 -0.01 0.15 -0.04 1.46 1.57 3n4zA1 LYS 42 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 3n4zA1 LYS 42 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 3n4zA1 LYS 42 HE2 0.01 0.05 0.04 -0.04 2.99 3.04 3n4zA1 LYS 42 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 3n4zA1 PRO 43 HA 0.00 0.17 0.22 -0.51 4.44 4.32 3n4zA1 PRO 43 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 3n4zA1 PRO 43 HB3 -0.00 0.10 0.10 -0.04 2.02 2.17 3n4zA1 PRO 43 HG2 -0.00 0.05 0.10 -0.04 2.03 2.13 3n4zA1 PRO 43 HG3 -0.00 0.13 0.12 -0.04 2.03 2.23 3n4zA1 PRO 43 HD2 0.00 0.03 0.18 -0.04 3.68 3.86 3n4zA1 PRO 43 HD3 0.00 0.16 0.25 -0.04 3.65 4.02 3n4zA1 ASP 44 H 0.01 0.09 -0.30 -0.55 8.40 7.64 3n4zA1 ASP 44 HA 0.00 0.15 0.47 -0.75 4.63 4.50 3n4zA1 ASP 44 HB2 -0.00 0.05 0.03 -0.04 2.71 2.75 3n4zA1 ASP 44 HB3 -0.00 0.06 0.04 -0.04 2.70 2.75 3n4zA1 ILE 45 H 0.02 0.08 -0.19 -0.55 8.25 7.61 3n4zA1 ILE 45 HA 0.04 0.07 0.54 -0.75 4.18 4.07 3n4zA1 LYS 46 H 0.02 0.51 -0.29 -0.55 8.42 8.11 3n4zA1 LYS 46 HA 0.04 -0.00 0.30 -0.75 4.32 3.91 3n4zA1 LYS 46 HB2 0.01 0.03 -0.07 -0.04 1.87 1.80 3n4zA1 LYS 46 HB3 0.01 0.15 0.03 -0.04 1.79 1.94 3n4zA1 LYS 46 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.34 3n4zA1 LYS 46 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.35 3n4zA1 LYS 46 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.59 3n4zA1 LYS 46 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 3n4zA1 LYS 46 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 3n4zA1 LYS 46 HE3 -0.00 -0.00 -0.10 -0.04 2.99 2.84 3n4zA1 GLU 47 H 0.02 0.37 -0.19 -0.55 8.60 8.24 3n4zA1 GLU 47 HA 0.03 0.06 0.45 -0.75 4.29 4.07 3n4zA1 ASP 48 H 0.04 0.57 -0.06 -0.55 8.40 8.40 3n4zA1 ASP 48 HA 0.02 0.01 0.40 -0.75 4.63 4.30 3n4zA1 ASP 48 HB2 0.08 0.11 0.23 -0.04 2.71 3.09 3n4zA1 ASP 48 HB3 0.18 -0.02 -0.07 -0.04 2.70 2.76 3n4zA1 ILE 49 H 0.10 0.51 -0.20 -0.55 8.25 8.11 3n4zA1 ILE 49 HA 0.18 0.01 0.34 -0.75 4.18 3.95 3n4zA1 ILE 49 HB 0.08 0.10 0.05 -0.04 1.89 2.08 3n4zA1 ILE 49 HG12 0.10 -0.03 -0.17 -0.04 1.49 1.36 3n4zA1 ILE 49 HG13 0.10 0.07 -0.00 -0.04 1.21 1.33 3n4zA1 ILE 49 HG23 0.08 0.01 -0.24 -0.04 0.93 0.73 3n4zA1 ILE 49 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 3n4zA1 GLU 50 H 0.07 0.49 -0.16 -0.55 8.60 8.45 3n4zA1 GLU 50 HA 0.06 0.02 0.28 -0.75 4.29 3.90 3n4zA1 GLU 50 HB2 0.05 0.07 0.15 -0.04 2.09 2.32 3n4zA1 GLU 50 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.94 3n4zA1 GLU 50 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.31 3n4zA1 GLU 50 HG3 0.04 0.04 0.04 -0.04 2.34 2.43 3n4zA1 TYR 51 H 0.12 0.66 -0.13 -0.55 8.29 8.39 3n4zA1 TYR 51 HA -0.07 -0.00 0.41 -0.75 4.56 4.14 3n4zA1 TYR 51 HB2 -0.14 -0.04 0.09 -0.04 3.06 2.93 3n4zA1 TYR 51 HB3 -0.29 0.09 0.20 -0.04 2.98 2.94 3n4zA1 TYR 51 HD2 -0.76 0.00 -0.04 -0.04 7.15 6.31 3n4zA1 TYR 51 HE2 -0.24 -0.01 -0.04 -0.04 6.85 6.52 3n4zA1 TYR 52 H 0.12 0.54 -0.01 -0.55 8.29 8.39 3n4zA1 TYR 52 HA -0.11 0.01 0.38 -0.75 4.56 4.09 3n4zA1 TYR 52 HB2 0.09 0.06 0.02 -0.04 3.06 3.19 3n4zA1 TYR 52 HB3 0.05 0.05 -0.36 -0.04 2.98 2.68 3n4zA1 TYR 52 HD2 0.11 0.06 -0.03 -0.04 7.15 7.25 3n4zA1 TYR 52 HE2 0.13 -0.05 -0.02 -0.04 6.85 6.87 3n4zA1 ALA 53 H 0.12 0.65 -0.15 -0.55 8.40 8.47 3n4zA1 ALA 53 HA 0.07 0.07 0.48 -0.75 4.34 4.21 3n4zA1 ALA 53 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 3n4zA1 LYS 54 H -0.03 0.55 -0.18 -0.55 8.42 8.21 3n4zA1 LYS 54 HA -0.01 0.05 0.59 -0.75 4.32 4.19 3n4zA1 LYS 54 HB2 -0.03 0.01 0.16 -0.04 1.87 1.96 3n4zA1 LYS 54 HB3 -0.13 0.15 0.19 -0.04 1.79 1.96 3n4zA1 LYS 54 HG2 -0.06 0.00 -0.13 -0.04 1.46 1.23 3n4zA1 LYS 54 HG3 -0.03 -0.03 0.07 -0.04 1.46 1.43 3n4zA1 LYS 54 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.59 3n4zA1 LYS 54 HD3 -0.08 0.00 -0.01 -0.04 1.68 1.56 3n4zA1 LYS 54 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 3n4zA1 LYS 54 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.92 3n4zA1 LEU 55 H -0.12 0.32 -0.19 -0.55 8.37 7.83 3n4zA1 LEU 55 HA -0.08 0.01 0.45 -0.75 4.35 3.98 3n4zA1 LEU 55 HB2 -0.08 0.12 0.17 -0.04 1.64 1.81 3n4zA1 LEU 55 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.55 3n4zA1 LEU 55 HG -0.49 0.12 0.05 -0.04 1.64 1.28 3n4zA1 LEU 55 HD13 -0.31 -0.04 -0.02 -0.04 0.93 0.52 3n4zA1 LEU 55 HD23 -0.13 -0.02 0.01 -0.04 0.89 0.70 3n4zA1 SER 56 H 0.01 0.38 -0.15 -0.55 8.46 8.15 3n4zA1 SER 56 HA 0.01 0.12 0.75 -0.75 4.49 4.62 3n4zA1 SER 56 HB2 0.02 -0.08 0.07 -0.04 3.95 3.92 3n4zA1 SER 56 HB3 0.04 0.06 0.00 -0.04 3.93 3.98 3n4zA1 GLY 57 H 0.00 0.19 -0.51 -0.55 8.43 7.56 3n4zA1 GLY 57 HA2 0.01 0.00 0.29 -0.51 4.01 3.80 3n4zA1 GLY 57 HA3 0.01 -0.02 0.37 -0.51 4.01 3.86 3n4zA1 ILE 58 H 0.03 0.61 0.13 -0.55 8.25 8.46 3n4zA1 ILE 58 HA 0.04 0.30 0.93 -0.75 4.18 4.69 3n4zA1 ILE 58 HB 0.06 -0.16 -0.00 -0.04 1.89 1.75 3n4zA1 ILE 58 HG12 0.05 0.28 -0.11 -0.04 1.49 1.67 3n4zA1 ILE 58 HG13 0.04 0.01 -0.36 -0.04 1.21 0.86 3n4zA1 ILE 58 HG23 0.06 0.04 -0.40 -0.04 0.93 0.58 3n4zA1 ILE 58 HD13 0.08 -0.11 -0.16 -0.04 0.88 0.64 3n4zA1 PRO 59 HA 0.05 0.04 0.61 -0.51 4.44 4.63 3n4zA1 PRO 59 HB2 0.06 -0.02 -0.02 -0.04 2.28 2.26 3n4zA1 PRO 59 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 3n4zA1 PRO 59 HG2 0.03 0.08 0.15 -0.04 2.03 2.25 3n4zA1 PRO 59 HG3 0.03 -0.00 0.06 -0.04 2.03 2.07 3n4zA1 PRO 59 HD2 0.04 0.36 0.27 -0.04 3.68 4.30 3n4zA1 PRO 59 HD3 0.03 0.23 0.26 -0.04 3.65 4.13 3n4zA1 VAL 60 H 0.07 0.21 0.19 -0.55 8.24 8.17 3n4zA1 VAL 60 HA 0.10 0.20 1.06 -0.75 4.13 4.73 3n4zA1 VAL 60 HB 0.06 -0.03 0.05 -0.04 2.12 2.16 3n4zA1 VAL 60 HG13 0.06 -0.04 -0.22 -0.04 0.97 0.73 3n4zA1 VAL 60 HG23 0.06 0.02 -0.25 -0.04 0.95 0.74 3n4zA1 TYR 61 H 0.18 0.84 0.44 -0.55 8.29 9.20 3n4zA1 TYR 61 HA 0.04 0.19 0.94 -0.75 4.56 4.98 3n4zA1 TYR 61 HB2 0.07 0.24 -0.12 -0.04 3.06 3.21 3n4zA1 TYR 61 HB3 0.09 -0.08 0.01 -0.04 2.98 2.96 3n4zA1 TYR 61 HD2 0.12 0.04 -0.11 -0.04 7.15 7.16 3n4zA1 TYR 61 HE2 -0.01 -0.10 -0.08 -0.04 6.85 6.63 3n4zA1 GLU 62 H -0.46 0.22 0.10 -0.55 8.60 7.92 3n4zA1 GLU 62 HA -0.18 0.24 1.08 -0.75 4.29 4.68 3n4zA1 GLU 62 HB2 -0.14 -0.01 0.00 -0.04 2.09 1.90 3n4zA1 GLU 62 HB3 -0.25 -0.02 0.13 -0.04 1.99 1.80 3n4zA1 GLU 62 HG2 -0.23 -0.06 -0.39 -0.04 2.34 1.62 3n4zA1 GLU 62 HG3 -0.13 0.14 -0.20 -0.04 2.34 2.10 3n4zA1 PHE 63 H -0.03 0.42 0.18 -0.55 8.34 8.35 3n4zA1 PHE 63 HA -0.41 0.02 0.54 -0.75 4.62 4.03 3n4zA1 PHE 63 HB2 -0.24 0.05 -0.01 -0.04 3.15 2.91 3n4zA1 PHE 63 HB3 -0.14 0.03 0.00 -0.04 3.06 2.90 3n4zA1 PHE 63 HD2 -0.69 0.07 -0.07 -0.04 7.28 6.55 3n4zA1 PHE 63 HE2 -0.12 -0.01 -0.09 -0.04 7.38 7.12 3n4zA1 PHE 63 HZ 0.04 0.03 -0.08 -0.04 7.32 7.27 3n4zA1 GLU 64 H -0.59 0.10 0.18 -0.55 8.60 7.75 3n4zA1 GLU 64 HA -0.31 0.21 0.44 -0.75 4.29 3.87 3n4zA1 GLU 64 HB2 -0.21 0.01 0.17 -0.04 2.09 2.01 3n4zA1 GLU 64 HB3 -0.21 0.11 0.11 -0.04 1.99 1.95 3n4zA1 GLU 64 HG2 -0.30 -0.07 0.12 -0.04 2.34 2.05 3n4zA1 GLU 64 HG3 -0.32 -0.04 -0.11 -0.04 2.34 1.83 3n4zA1 GLY 65 H -1.99 -0.02 -0.33 -0.55 8.43 5.54 3n4zA1 GLY 65 HA2 -0.35 0.22 0.74 -0.51 4.01 4.12 3n4zA1 GLY 65 HA3 -0.69 -0.00 0.30 -0.51 4.01 3.11 3n4zA1 THR 66 H -0.03 0.12 0.16 -0.55 8.28 7.98 3n4zA1 THR 66 HA -0.00 0.13 0.56 -0.75 4.39 4.32 3n4zA1 THR 66 HB 0.02 -0.02 0.18 -0.04 4.32 4.46 3n4zA1 THR 66 HG23 -0.02 0.07 0.06 -0.04 1.22 1.28 3n4zA1 SER 67 H 0.05 0.22 0.13 -0.55 8.46 8.31 3n4zA1 SER 67 HA 0.12 0.26 0.51 -0.75 4.49 4.62 3n4zA1 SER 67 HB2 0.07 -0.09 -0.27 -0.04 3.95 3.61 3n4zA1 SER 67 HB3 0.06 0.04 -0.03 -0.04 3.93 3.96 3n4zA1 VAL 68 H 0.06 0.07 -0.14 -0.55 8.24 7.68 3n4zA1 VAL 68 HA 0.05 0.15 0.56 -0.75 4.13 4.14 3n4zA1 VAL 68 HB 0.04 -0.08 0.07 -0.04 2.12 2.11 3n4zA1 VAL 68 HG13 0.03 0.05 -0.21 -0.04 0.97 0.80 3n4zA1 VAL 68 HG23 0.04 0.02 0.00 -0.04 0.95 0.97 3n4zA1 GLU 69 H 0.10 0.01 -0.21 -0.55 8.60 7.96 3n4zA1 GLU 69 HA 0.09 0.13 0.36 -0.75 4.29 4.11 3n4zA1 GLU 69 HB2 0.12 0.01 0.08 -0.04 2.09 2.25 3n4zA1 GLU 69 HB3 0.24 0.02 0.10 -0.04 1.99 2.31 3n4zA1 GLU 69 HG2 0.38 0.03 -0.29 -0.04 2.34 2.41 3n4zA1 GLU 69 HG3 0.17 0.04 -0.00 -0.04 2.34 2.51 3n4zA1 LEU 70 H 0.20 0.42 -0.10 -0.55 8.37 8.34 3n4zA1 LEU 70 HA -0.05 0.03 0.37 -0.75 4.35 3.95 3n4zA1 LEU 70 HB2 0.19 -0.01 0.02 -0.04 1.64 1.80 3n4zA1 LEU 70 HB3 0.09 0.19 0.13 -0.04 1.64 2.01 3n4zA1 LEU 70 HG 0.02 0.01 -0.22 -0.04 1.64 1.41 3n4zA1 LEU 70 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 3n4zA1 LEU 70 HD23 0.11 0.01 -0.31 -0.04 0.89 0.66 3n4zA1 GLY 71 H 0.05 0.29 -0.24 -0.55 8.43 7.98 3n4zA1 GLY 71 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 3n4zA1 GLY 71 HA3 -0.01 0.29 0.34 -0.51 4.01 4.12 3n4zA1 THR 72 H 0.01 0.46 -0.12 -0.55 8.28 8.09 3n4zA1 THR 72 HA -0.03 0.09 0.50 -0.75 4.39 4.20 3n4zA1 THR 72 HB 0.03 0.12 0.19 -0.04 4.32 4.62 3n4zA1 THR 72 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 3n4zA1 LEU 73 H 0.01 0.62 -0.15 -0.55 8.37 8.31 3n4zA1 LEU 73 HA -0.01 0.00 0.39 -0.75 4.35 3.98 3n4zA1 LEU 73 HB2 -0.04 0.16 0.12 -0.04 1.64 1.83 3n4zA1 LEU 73 HB3 -0.06 -0.06 -0.00 -0.04 1.64 1.48 3n4zA1 LEU 73 HG 0.07 0.20 -0.01 -0.04 1.64 1.86 3n4zA1 LEU 73 HD13 0.04 -0.05 -0.08 -0.04 0.93 0.80 3n4zA1 LEU 73 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 3n4zA1 LEU 74 H -0.04 0.24 -0.55 -0.55 8.37 7.47 3n4zA1 LEU 74 HA -0.07 0.08 0.42 -0.75 4.35 4.03 3n4zA1 LEU 74 HB2 -0.05 0.05 0.11 -0.04 1.64 1.71 3n4zA1 LEU 74 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 3n4zA1 LEU 74 HG -0.07 0.01 -0.10 -0.04 1.64 1.44 3n4zA1 LEU 74 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 3n4zA1 LEU 74 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.67 3n4zA1 GLY 75 H -0.05 0.30 -0.49 -0.55 8.43 7.66 3n4zA1 GLY 75 HA2 -0.04 0.01 0.26 -0.51 4.01 3.73 3n4zA1 GLY 75 HA3 -0.05 0.07 0.58 -0.51 4.01 4.10 3n4zA1 LYS 76 H -0.09 0.72 0.10 -0.55 8.42 8.59 3n4zA1 LYS 76 HA -0.16 0.23 0.90 -0.75 4.32 4.54 3n4zA1 LYS 76 HB2 -0.24 -0.01 0.04 -0.04 1.87 1.63 3n4zA1 LYS 76 HB3 -0.67 -0.10 -0.02 -0.04 1.79 0.96 3n4zA1 LYS 76 HG2 -0.09 0.10 -0.54 -0.04 1.46 0.88 3n4zA1 LYS 76 HG3 -0.08 -0.06 -0.12 -0.04 1.46 1.16 3n4zA1 LYS 76 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 3n4zA1 LYS 76 HD3 -0.08 -0.08 -0.05 -0.04 1.68 1.43 3n4zA1 LYS 76 HE2 -0.11 0.02 0.03 -0.04 2.99 2.90 3n4zA1 LYS 76 HE3 -0.05 0.11 -0.08 -0.04 2.99 2.93 3n4zA1 PRO 77 HA -0.05 0.08 0.36 -0.51 4.44 4.32 3n4zA1 PRO 77 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 3n4zA1 PRO 77 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 3n4zA1 PRO 77 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 3n4zA1 PRO 77 HG3 -0.04 0.08 0.05 -0.04 2.03 2.08 3n4zA1 PRO 77 HD2 -0.21 0.06 0.14 -0.04 3.68 3.62 3n4zA1 PRO 77 HD3 -0.12 0.31 0.31 -0.04 3.65 4.11 3n4zA1 HIS 78 H -0.48 0.17 -0.59 -0.55 8.41 6.97 3n4zA1 HIS 78 HA 0.01 0.13 0.69 -0.75 4.63 4.71 3n4zA1 HIS 78 HB2 0.01 -0.07 0.11 -0.04 3.26 3.27 3n4zA1 HIS 78 HB3 0.01 0.05 -0.07 -0.04 3.20 3.15 3n4zA1 HIS 78 HD2 0.01 0.02 -0.11 -0.04 6.97 6.84 3n4zA1 HIS 78 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.61 3n4zA1 THR 79 H 0.14 0.08 0.09 -0.55 8.28 8.04 3n4zA1 THR 79 HA 0.08 0.22 0.50 -0.75 4.39 4.44 3n4zA1 THR 79 HB 0.07 -0.11 -0.19 -0.04 4.32 4.05 3n4zA1 THR 79 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.18 3n4zA1 VAL 80 H 0.08 0.58 0.29 -0.55 8.24 8.64 3n4zA1 VAL 80 HA 0.11 0.09 0.72 -0.75 4.13 4.29 3n4zA1 VAL 80 HB 0.05 -0.05 -0.02 -0.04 2.12 2.07 3n4zA1 VAL 80 HG13 0.05 -0.03 -0.14 -0.04 0.97 0.81 3n4zA1 VAL 80 HG23 0.08 0.06 -0.11 -0.04 0.95 0.93 3n4zA1 SER 81 H 0.06 0.08 0.12 -0.55 8.46 8.18 3n4zA1 SER 81 HA 0.07 0.12 0.76 -0.75 4.49 4.69 3n4zA1 SER 81 HB2 0.04 0.00 0.15 -0.04 3.95 4.11 3n4zA1 SER 81 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 3n4zA1 ALA 82 H 0.05 0.01 0.06 -0.55 8.40 7.98 3n4zA1 ALA 82 HA 0.07 0.29 0.43 -0.75 4.34 4.37 3n4zA1 ALA 82 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 3n4zA1 LEU 83 H 0.05 0.69 0.34 -0.55 8.37 8.90 3n4zA1 LEU 83 HA -0.00 0.11 0.76 -0.75 4.35 4.46 3n4zA1 LEU 83 HB2 -0.03 0.15 -0.03 -0.04 1.64 1.69 3n4zA1 LEU 83 HB3 0.01 -0.07 -0.21 -0.04 1.64 1.32 3n4zA1 LEU 83 HG 0.05 -0.02 -0.06 -0.04 1.64 1.57 3n4zA1 LEU 83 HD13 -0.01 0.00 -0.43 -0.04 0.93 0.45 3n4zA1 LEU 83 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.64 3n4zA1 ALA 84 H -0.10 0.81 0.36 -0.55 8.40 8.92 3n4zA1 ALA 84 HA -0.04 0.26 1.14 -0.75 4.34 4.96 3n4zA1 ALA 84 HB3 -0.24 -0.00 -0.02 -0.04 1.41 1.11 3n4zA1 VAL 85 H -0.03 0.83 0.29 -0.55 8.24 8.77 3n4zA1 VAL 85 HA -0.07 0.14 0.91 -0.75 4.13 4.35 3n4zA1 VAL 85 HB -0.02 -0.03 0.17 -0.04 2.12 2.19 3n4zA1 VAL 85 HG13 -0.04 0.00 -0.27 -0.04 0.97 0.62 3n4zA1 VAL 85 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.73 3n4zA1 VAL 86 H -0.10 0.48 0.26 -0.55 8.24 8.34 3n4zA1 VAL 86 HA -0.02 0.08 0.79 -0.75 4.13 4.23 3n4zA1 VAL 86 HB -0.05 -0.02 0.05 -0.04 2.12 2.07 3n4zA1 VAL 86 HG13 0.07 0.07 0.02 -0.04 0.97 1.08 3n4zA1 VAL 86 HG23 -0.25 0.01 -0.07 -0.04 0.95 0.60 3n4zA1 ASP 87 H -0.04 0.46 0.22 -0.55 8.40 8.49 3n4zA1 ASP 87 HA -0.01 0.26 0.71 -0.75 4.63 4.83 3n4zA1 ASP 87 HB2 -0.01 0.15 -0.06 -0.04 2.71 2.75 3n4zA1 ASP 87 HB3 -0.02 -0.09 0.17 -0.04 2.70 2.72 3n4zA1 PRO 88 HA -0.05 0.00 0.27 -0.51 4.44 4.15 3n4zA1 PRO 88 HB2 -0.03 0.10 -0.12 -0.04 2.28 2.20 3n4zA1 PRO 88 HB3 -0.03 -0.07 -0.01 -0.04 2.02 1.87 3n4zA1 PRO 88 HG2 -0.02 0.17 -0.02 -0.04 2.03 2.13 3n4zA1 PRO 88 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.05 3n4zA1 PRO 88 HD2 -0.01 0.18 0.19 -0.04 3.68 3.99 3n4zA1 PRO 88 HD3 -0.02 0.15 -0.01 -0.04 3.65 3.74 3n4zA1 GLY 89 H -0.03 0.03 -0.58 -0.55 8.43 7.31 3n4zA1 GLY 89 HA2 -0.03 0.16 0.15 -0.51 4.01 3.78 3n4zA1 GLY 89 HA3 -0.04 -0.02 0.07 -0.51 4.01 3.50 3n4zA1 GLU 90 H -0.04 0.12 0.12 -0.55 8.60 8.26 3n4zA1 GLU 90 HA -0.01 0.19 0.67 -0.75 4.29 4.39 3n4zA1 GLU 90 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.08 3n4zA1 GLU 90 HB3 -0.00 -0.02 0.11 -0.04 1.99 2.04 3n4zA1 GLU 90 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 3n4zA1 GLU 90 HG3 -0.02 0.00 -0.05 -0.04 2.34 2.23 3n4zA1 SER 91 H -0.04 0.44 -0.20 -0.55 8.46 8.11 3n4zA1 SER 91 HA 0.01 0.08 0.30 -0.75 4.49 4.12 3n4zA1 SER 91 HB2 -0.05 -0.11 0.17 -0.04 3.95 3.92 3n4zA1 SER 91 HB3 -0.08 0.04 -0.00 -0.04 3.93 3.84 3n4zA1 ARG 92 H 0.03 0.11 0.07 -0.55 8.46 8.12 3n4zA1 ARG 92 HA -0.00 0.28 0.76 -0.75 4.34 4.62 3n4zA1 ARG 92 HB2 0.00 0.02 0.16 -0.04 1.90 2.04 3n4zA1 ARG 92 HB3 0.01 0.11 0.03 -0.04 1.80 1.91 3n4zA1 ARG 92 HG2 0.05 -0.04 0.05 -0.04 1.67 1.68 3n4zA1 ARG 92 HG3 0.02 -0.05 -0.06 -0.04 1.67 1.54 3n4zA1 ARG 92 HD2 0.00 0.03 -0.00 -0.04 3.22 3.21 3n4zA1 ARG 92 HD3 0.01 0.05 -0.01 -0.04 3.22 3.24 3n4zA1 ILE 93 H -0.03 0.16 -0.30 -0.55 8.25 7.53 3n4zA1 ILE 93 HA -0.06 0.04 0.32 -0.75 4.18 3.73 3n4zA1 ILE 93 HB -0.09 0.02 -0.01 -0.04 1.89 1.76 3n4zA1 ILE 93 HG12 -0.07 0.06 -0.15 -0.04 1.49 1.29 3n4zA1 ILE 93 HG13 -0.13 -0.06 -0.04 -0.04 1.21 0.94 3n4zA1 ILE 93 HG23 -0.05 0.03 -0.21 -0.04 0.93 0.65 3n4zA1 ILE 93 HD13 -0.20 0.00 -0.24 -0.04 0.88 0.41 3n4zA1 LEU 94 H -0.03 0.10 -0.34 -0.55 8.37 7.56 3n4zA1 LEU 94 HA -0.02 0.12 0.28 -0.75 4.35 3.98 3n4zA1 LEU 94 HB2 -0.01 -0.00 -0.10 -0.04 1.64 1.49 3n4zA1 LEU 94 HB3 -0.00 0.12 0.04 -0.04 1.64 1.76 3n4zA1 LEU 94 HG -0.02 -0.12 -0.06 -0.04 1.64 1.40 3n4zA1 LEU 94 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 3n4zA1 LEU 94 HD23 -0.01 0.02 -0.20 -0.04 0.89 0.66 3n4zA1 ALA 95 H -0.03 0.30 -0.74 -0.55 8.40 7.39 3n4zA1 ALA 95 HA -0.01 0.09 0.55 -0.75 4.34 4.21 3n4zA1 ALA 95 HB3 -0.01 -0.03 0.04 -0.04 1.41 1.36 3n4zA1 LEU 96 H -0.09 0.39 -0.27 -0.55 8.37 7.85 3n4zA1 LEU 96 HA -0.17 -0.10 0.26 -0.75 4.35 3.58 3n4zA1 LEU 96 HB2 -0.28 0.15 0.03 -0.04 1.64 1.49 3n4zA1 LEU 96 HB3 -1.00 -0.08 -0.03 -0.04 1.64 0.49 3n4zA1 LEU 96 HG -1.18 -0.09 -0.05 -0.04 1.64 0.28 3n4zA1 LEU 96 HD13 -0.13 -0.02 -0.12 -0.04 0.93 0.62 3n4zA1 LEU 96 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.74