============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 -3.443 -13.755 6.003 -99.200 -91.000 TYR 18 0.840 -13.089 7.392 0.603 -99.200 -91.000 PHE 21 1.000 -13.815 4.003 -3.221 -99.200 -91.000 TYR 26 0.840 -13.482 -2.018 -4.254 -99.200 -91.000 PHE 28 1.000 -8.488 -4.041 -0.801 -99.200 -91.000 TRP 29 1.040 -3.490 1.180 4.638 -99.200 -91.000 TRP6 29 1.020 -1.614 2.081 3.447 -99.200 -91.000 HIS 31 0.900 4.019 -7.973 6.931 -99.200 -91.000 PHE 47 1.000 -12.985 -5.898 1.159 -99.200 -91.000 HIS 58 0.900 7.778 -1.351 -0.246 -99.200 -91.000 TYR 69 0.840 0.290 19.208 4.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n88A10 MET 1 HA -0.17 -0.03 0.15 -0.75 4.52 3.71 1n88A10 MET 1 HB2 -0.14 -0.06 0.02 -0.04 2.15 1.93 1n88A10 MET 1 HB3 -0.10 0.06 0.05 -0.04 2.03 2.00 1n88A10 MET 1 HG2 -0.13 -0.01 0.09 -0.04 2.63 2.54 1n88A10 MET 1 HG3 -0.08 -0.03 0.09 -0.04 2.56 2.50 1n88A10 MET 1 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04 1n88A10 LYS 2 H -0.31 0.16 -0.01 -0.55 8.42 7.70 1n88A10 LYS 2 HA -2.81 0.08 0.53 -0.75 4.32 1.37 1n88A10 LYS 2 HB2 -0.14 -0.03 0.23 -0.04 1.87 1.89 1n88A10 LYS 2 HB3 -0.20 -0.02 0.06 -0.04 1.79 1.60 1n88A10 LYS 2 HG2 -0.10 0.01 0.02 -0.04 1.46 1.35 1n88A10 LYS 2 HG3 -0.30 0.05 0.01 -0.04 1.46 1.18 1n88A10 LYS 2 HD2 -0.13 0.04 0.06 -0.04 1.69 1.62 1n88A10 LYS 2 HD3 -0.11 -0.03 0.08 -0.04 1.68 1.58 1n88A10 LYS 2 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 1n88A10 LYS 2 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1n88A10 THR 3 H -0.47 0.43 -0.10 -0.55 8.28 7.59 1n88A10 THR 3 HA 0.06 0.19 0.85 -0.75 4.39 4.73 1n88A10 THR 3 HB -0.05 0.07 -0.15 -0.04 4.32 4.15 1n88A10 THR 3 HG23 -0.07 0.00 -0.05 -0.04 1.22 1.06 1n88A10 ALA 4 H 0.06 0.23 0.10 -0.55 8.40 8.25 1n88A10 ALA 4 HA -0.05 0.16 0.34 -0.75 4.34 4.04 1n88A10 ALA 4 HB3 -0.14 0.04 0.05 -0.04 1.41 1.32 1n88A10 TYR 5 H 0.35 0.02 -0.02 -0.55 8.29 8.08 1n88A10 TYR 5 HA -0.05 0.07 0.28 -0.75 4.56 4.11 1n88A10 TYR 5 HB2 -0.04 0.04 0.04 -0.04 3.06 3.06 1n88A10 TYR 5 HB3 -0.05 0.09 0.16 -0.04 2.98 3.15 1n88A10 TYR 5 HD2 -0.04 -0.07 -0.47 -0.04 7.15 6.53 1n88A10 TYR 5 HE2 -0.02 0.18 -0.35 -0.04 6.85 6.62 1n88A10 ASP 6 H -0.80 -0.10 -1.19 -0.55 8.40 5.77 1n88A10 ASP 6 HA -0.39 0.14 0.55 -0.75 4.63 4.18 1n88A10 ASP 6 HB2 -2.26 -0.15 -0.18 -0.04 2.71 0.08 1n88A10 ASP 6 HB3 -0.55 -0.04 -0.08 -0.04 2.70 1.99 1n88A10 VAL 7 H -0.73 0.06 -0.10 -0.55 8.24 6.92 1n88A10 VAL 7 HA 0.01 -0.09 0.39 -0.75 4.13 3.68 1n88A10 VAL 7 HB 0.15 0.32 0.15 -0.04 2.12 2.70 1n88A10 VAL 7 HG13 0.10 -0.02 -0.21 -0.04 0.97 0.80 1n88A10 VAL 7 HG23 0.26 -0.01 -0.05 -0.04 0.95 1.12 1n88A10 ILE 8 H 0.00 0.37 -0.05 -0.55 8.25 8.03 1n88A10 ILE 8 HA 0.05 0.26 0.73 -0.75 4.18 4.47 1n88A10 ILE 8 HB -0.20 -0.04 0.03 -0.04 1.89 1.64 1n88A10 ILE 8 HG12 0.10 0.05 -0.31 -0.04 1.49 1.28 1n88A10 ILE 8 HG13 0.04 -0.05 -0.10 -0.04 1.21 1.06 1n88A10 ILE 8 HG23 -0.58 -0.00 -0.11 -0.04 0.93 0.20 1n88A10 ILE 8 HD13 0.03 -0.10 0.05 -0.04 0.88 0.82 1n88A10 LEU 9 H -0.01 0.41 -0.23 -0.55 8.37 7.99 1n88A10 LEU 9 HA -0.07 0.19 0.32 -0.75 4.35 4.03 1n88A10 LEU 9 HB2 0.04 0.06 0.21 -0.04 1.64 1.91 1n88A10 LEU 9 HB3 -0.01 -0.06 0.11 -0.04 1.64 1.63 1n88A10 LEU 9 HG -0.15 -0.02 -0.13 -0.04 1.64 1.29 1n88A10 LEU 9 HD13 -0.09 -0.03 0.07 -0.04 0.93 0.83 1n88A10 LEU 9 HD23 -0.10 0.03 -0.16 -0.04 0.89 0.62 1n88A10 ALA 10 H 0.10 0.08 0.11 -0.55 8.40 8.15 1n88A10 ALA 10 HA 0.06 0.18 0.78 -0.75 4.34 4.60 1n88A10 ALA 10 HB3 0.13 -0.00 0.06 -0.04 1.41 1.56 1n88A10 PRO 11 HA 0.43 0.07 0.52 -0.51 4.44 4.95 1n88A10 PRO 11 HB2 0.16 0.02 -0.06 -0.04 2.28 2.35 1n88A10 PRO 11 HB3 0.48 0.02 0.05 -0.04 2.02 2.53 1n88A10 PRO 11 HG2 0.14 0.01 0.01 -0.04 2.03 2.15 1n88A10 PRO 11 HG3 0.26 0.04 0.02 -0.04 2.03 2.30 1n88A10 PRO 11 HD2 0.13 0.07 0.22 -0.04 3.68 4.06 1n88A10 PRO 11 HD3 0.13 0.22 0.22 -0.04 3.65 4.18 1n88A10 VAL 12 H -0.10 0.56 0.18 -0.55 8.24 8.33 1n88A10 VAL 12 HA 0.03 0.18 0.82 -0.75 4.13 4.41 1n88A10 VAL 12 HB -1.73 0.06 -0.22 -0.04 2.12 0.19 1n88A10 VAL 12 HG13 -0.60 -0.02 -0.30 -0.04 0.97 0.02 1n88A10 VAL 12 HG23 -0.40 -0.02 -0.22 -0.04 0.95 0.27 1n88A10 LEU 13 H -0.07 0.25 0.01 -0.55 8.37 8.02 1n88A10 LEU 13 HA -0.82 0.10 0.77 -0.75 4.35 3.64 1n88A10 LEU 13 HB2 -0.08 0.02 0.16 -0.04 1.64 1.70 1n88A10 LEU 13 HB3 -0.44 0.04 -0.03 -0.04 1.64 1.16 1n88A10 LEU 13 HG -0.01 0.05 -0.06 -0.04 1.64 1.58 1n88A10 LEU 13 HD13 -0.51 0.02 -0.24 -0.04 0.93 0.16 1n88A10 LEU 13 HD23 -0.01 -0.03 -0.31 -0.04 0.89 0.50 1n88A10 SER 14 H -0.57 0.15 0.13 -0.55 8.46 7.63 1n88A10 SER 14 HA -0.03 0.29 0.80 -0.75 4.49 4.79 1n88A10 SER 14 HB2 -0.11 -0.20 -0.07 -0.04 3.95 3.53 1n88A10 SER 14 HB3 -0.02 0.06 0.08 -0.04 3.93 4.01 1n88A10 GLU 15 H 0.03 0.23 0.13 -0.55 8.60 8.45 1n88A10 GLU 15 HA 0.12 0.14 0.38 -0.75 4.29 4.17 1n88A10 GLU 15 HB2 0.03 -0.11 0.20 -0.04 2.09 2.17 1n88A10 GLU 15 HB3 0.04 0.09 0.06 -0.04 1.99 2.14 1n88A10 GLU 15 HG2 0.05 0.07 0.05 -0.04 2.34 2.47 1n88A10 GLU 15 HG3 0.07 -0.03 0.11 -0.04 2.34 2.44 1n88A10 LYS 16 H 0.00 0.15 -0.01 -0.55 8.42 8.01 1n88A10 LYS 16 HA 0.01 0.11 0.31 -0.75 4.32 4.00 1n88A10 LYS 16 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 1n88A10 LYS 16 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.69 1n88A10 LYS 16 HG2 -0.04 0.00 -0.24 -0.04 1.46 1.15 1n88A10 LYS 16 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1n88A10 LYS 16 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.63 1n88A10 LYS 16 HD3 -0.02 0.00 -0.06 -0.04 1.68 1.56 1n88A10 LYS 16 HE2 -0.04 -0.01 -0.09 -0.04 2.99 2.81 1n88A10 LYS 16 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1n88A10 ALA 17 H -0.10 -0.02 -0.62 -0.55 8.40 7.11 1n88A10 ALA 17 HA -0.11 0.08 0.45 -0.75 4.34 4.00 1n88A10 ALA 17 HB3 -0.34 0.01 0.09 -0.04 1.41 1.13 1n88A10 TYR 18 H -0.18 0.95 0.14 -0.55 8.29 8.65 1n88A10 TYR 18 HA -0.77 0.03 0.39 -0.75 4.56 3.45 1n88A10 TYR 18 HB2 -0.10 0.17 0.22 -0.04 3.06 3.31 1n88A10 TYR 18 HB3 -0.02 -0.00 -0.02 -0.04 2.98 2.89 1n88A10 TYR 18 HD2 -0.56 -0.02 -0.14 -0.04 7.15 6.38 1n88A10 TYR 18 HE2 -0.21 0.08 -0.17 -0.04 6.85 6.51 1n88A10 ALA 19 H 0.12 0.46 -0.41 -0.55 8.40 8.02 1n88A10 ALA 19 HA 0.15 0.12 0.61 -0.75 4.34 4.46 1n88A10 ALA 19 HB3 0.06 0.01 0.03 -0.04 1.41 1.48 1n88A10 GLY 20 H 0.12 0.24 -0.38 -0.55 8.43 7.86 1n88A10 GLY 20 HA2 0.01 0.16 0.87 -0.51 4.01 4.53 1n88A10 GLY 20 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1n88A10 PHE 21 H 0.30 1.06 0.28 -0.55 8.34 9.42 1n88A10 PHE 21 HA -0.23 0.01 0.53 -0.75 4.62 4.18 1n88A10 PHE 21 HB2 -0.11 0.09 0.23 -0.04 3.15 3.32 1n88A10 PHE 21 HB3 -0.12 0.06 0.15 -0.04 3.06 3.10 1n88A10 PHE 21 HD2 0.16 -0.05 0.03 -0.04 7.28 7.38 1n88A10 PHE 21 HE2 0.21 -0.01 -0.13 -0.04 7.38 7.40 1n88A10 PHE 21 HZ 0.22 0.06 -0.11 -0.04 7.32 7.45 1n88A10 ALA 22 H 0.24 0.15 -0.55 -0.55 8.40 7.69 1n88A10 ALA 22 HA -0.67 0.05 0.34 -0.75 4.34 3.32 1n88A10 ALA 22 HB3 0.04 0.06 0.02 -0.04 1.41 1.49 1n88A10 GLU 23 H -0.18 0.25 -0.75 -0.55 8.60 7.37 1n88A10 GLU 23 HA -0.14 0.12 0.54 -0.75 4.29 4.05 1n88A10 GLU 23 HB2 -0.10 0.07 0.04 -0.04 2.09 2.07 1n88A10 GLU 23 HB3 -0.13 -0.03 0.04 -0.04 1.99 1.83 1n88A10 GLU 23 HG2 -0.08 -0.03 0.07 -0.04 2.34 2.26 1n88A10 GLU 23 HG3 -0.08 0.03 0.07 -0.04 2.34 2.32 1n88A10 GLY 24 H -0.43 0.46 -0.58 -0.55 8.43 7.34 1n88A10 GLY 24 HA2 -0.47 -0.02 0.31 -0.51 4.01 3.32 1n88A10 GLY 24 HA3 -0.28 0.15 0.75 -0.51 4.01 4.12 1n88A10 LYS 25 H -0.40 0.02 -0.26 -0.55 8.42 7.22 1n88A10 LYS 25 HA -0.35 0.09 0.30 -0.75 4.32 3.61 1n88A10 LYS 25 HB2 -0.19 0.22 0.13 -0.04 1.87 1.99 1n88A10 LYS 25 HB3 -0.18 -0.10 -0.20 -0.04 1.79 1.27 1n88A10 LYS 25 HG2 -0.15 -0.04 -0.19 -0.04 1.46 1.04 1n88A10 LYS 25 HG3 -0.18 0.03 -0.20 -0.04 1.46 1.08 1n88A10 LYS 25 HD2 -0.09 0.04 -0.01 -0.04 1.69 1.58 1n88A10 LYS 25 HD3 -0.10 -0.05 -0.10 -0.04 1.68 1.40 1n88A10 LYS 25 HE2 -0.08 -0.04 -0.10 -0.04 2.99 2.73 1n88A10 LYS 25 HE3 -0.08 0.00 -0.10 -0.04 2.99 2.77 1n88A10 TYR 26 H -0.27 0.23 0.18 -0.55 8.29 7.88 1n88A10 TYR 26 HA -0.19 0.16 1.00 -0.75 4.56 4.77 1n88A10 TYR 26 HB2 -0.29 0.00 0.26 -0.04 3.06 2.99 1n88A10 TYR 26 HB3 -0.55 -0.01 0.03 -0.04 2.98 2.40 1n88A10 TYR 26 HD2 0.05 -0.03 0.01 -0.04 7.15 7.14 1n88A10 TYR 26 HE2 -0.11 -0.10 -0.04 -0.04 6.85 6.56 1n88A10 THR 27 H -0.25 0.16 0.12 -0.55 8.28 7.76 1n88A10 THR 27 HA -0.43 0.19 0.42 -0.75 4.39 3.82 1n88A10 THR 27 HB -0.37 0.09 0.17 -0.04 4.32 4.16 1n88A10 THR 27 HG23 -0.39 -0.01 -0.09 -0.04 1.22 0.69 1n88A10 PHE 28 H -0.26 0.24 0.45 -0.55 8.34 8.22 1n88A10 PHE 28 HA -0.11 0.10 0.95 -0.75 4.62 4.81 1n88A10 PHE 28 HB2 0.02 -0.11 0.06 -0.04 3.15 3.08 1n88A10 PHE 28 HB3 0.07 0.08 -0.07 -0.04 3.06 3.10 1n88A10 PHE 28 HD2 0.09 -0.06 -0.07 -0.04 7.28 7.19 1n88A10 PHE 28 HE2 0.06 -0.05 -0.07 -0.04 7.38 7.28 1n88A10 PHE 28 HZ -0.15 -0.05 -0.04 -0.04 7.32 7.04 1n88A10 TRP 29 H 0.30 0.51 0.16 -0.55 7.97 8.39 1n88A10 TRP 29 HA 0.08 0.16 0.92 -0.75 4.62 5.03 1n88A10 TRP 29 HB2 0.07 0.24 0.19 -0.04 3.23 3.69 1n88A10 TRP 29 HB3 0.04 -0.03 0.04 -0.04 3.23 3.25 1n88A10 TRP 29 HD1 0.03 0.13 -0.22 -0.04 7.22 7.12 1n88A10 TRP 29 HE1 -0.01 -0.03 -0.08 -0.04 10.20 10.04 1n88A10 TRP 29 HE3 0.05 0.20 -0.03 -0.04 7.59 7.78 1n88A10 TRP 29 HZ2 -0.02 -0.02 -0.09 -0.04 7.44 7.27 1n88A10 TRP 29 HZ3 0.03 0.08 -0.47 -0.04 7.13 6.72 1n88A10 TRP 29 HH2 -0.00 0.01 -0.09 -0.04 7.19 7.07 1n88A10 VAL 30 H 0.41 0.59 0.35 -0.55 8.24 9.04 1n88A10 VAL 30 HA 0.15 0.40 1.14 -0.75 4.13 5.07 1n88A10 VAL 30 HB 0.17 -0.00 -0.21 -0.04 2.12 2.04 1n88A10 VAL 30 HG13 0.16 -0.03 -0.23 -0.04 0.97 0.83 1n88A10 VAL 30 HG23 0.10 -0.09 0.08 -0.04 0.95 1.00 1n88A10 HIS 31 H 0.16 0.24 0.21 -0.55 8.41 8.48 1n88A10 HIS 31 HA 0.04 0.14 0.52 -0.75 4.63 4.58 1n88A10 HIS 31 HB2 -0.04 0.09 0.07 -0.04 3.26 3.34 1n88A10 HIS 31 HB3 -0.01 -0.19 -0.08 -0.04 3.20 2.88 1n88A10 HIS 31 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 1n88A10 HIS 31 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 1n88A10 PRO 32 HA -0.09 0.08 0.35 -0.51 4.44 4.28 1n88A10 PRO 32 HB2 -0.08 0.03 0.21 -0.04 2.28 2.40 1n88A10 PRO 32 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 1n88A10 PRO 32 HG2 -0.34 0.02 0.10 -0.04 2.03 1.76 1n88A10 PRO 32 HG3 -0.13 0.08 0.12 -0.04 2.03 2.05 1n88A10 PRO 32 HD2 -1.35 0.08 0.17 -0.04 3.68 2.53 1n88A10 PRO 32 HD3 -0.15 0.19 0.26 -0.04 3.65 3.91 1n88A10 LYS 33 H 0.01 0.63 0.12 -0.55 8.42 8.63 1n88A10 LYS 33 HA -0.00 0.05 0.32 -0.75 4.32 3.93 1n88A10 LYS 33 HB2 0.06 -0.06 -0.08 -0.04 1.87 1.75 1n88A10 LYS 33 HB3 0.00 0.25 0.03 -0.04 1.79 2.03 1n88A10 LYS 33 HG2 0.06 0.08 -0.50 -0.04 1.46 1.07 1n88A10 LYS 33 HG3 0.10 -0.15 -0.54 -0.04 1.46 0.83 1n88A10 LYS 33 HD2 0.17 0.04 -0.15 -0.04 1.69 1.70 1n88A10 LYS 33 HD3 0.30 0.01 -0.15 -0.04 1.68 1.79 1n88A10 LYS 33 HE2 0.11 -0.06 -0.12 -0.04 2.99 2.88 1n88A10 LYS 33 HE3 0.09 -0.00 -0.65 -0.04 2.99 2.38 1n88A10 ALA 34 H 0.08 0.25 0.00 -0.55 8.40 8.18 1n88A10 ALA 34 HA 0.09 -0.02 0.32 -0.75 4.34 3.98 1n88A10 ALA 34 HB3 0.09 0.02 0.13 -0.04 1.41 1.61 1n88A10 THR 35 H 0.06 0.10 0.32 -0.55 8.28 8.21 1n88A10 THR 35 HA 0.03 0.07 0.39 -0.75 4.39 4.12 1n88A10 THR 35 HB 0.03 -0.18 0.07 -0.04 4.32 4.20 1n88A10 THR 35 HG23 0.03 0.05 0.12 -0.04 1.22 1.37 1n88A10 LYS 36 H 0.02 0.17 0.17 -0.55 8.42 8.23 1n88A10 LYS 36 HA 0.05 0.10 0.33 -0.75 4.32 4.04 1n88A10 LYS 36 HB2 0.02 -0.03 0.19 -0.04 1.87 2.01 1n88A10 LYS 36 HB3 0.03 0.05 -0.00 -0.04 1.79 1.82 1n88A10 LYS 36 HG2 0.03 -0.01 0.05 -0.04 1.46 1.48 1n88A10 LYS 36 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 1n88A10 LYS 36 HD2 0.01 -0.00 0.07 -0.04 1.69 1.73 1n88A10 LYS 36 HD3 0.02 0.06 0.04 -0.04 1.68 1.76 1n88A10 LYS 36 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1n88A10 LYS 36 HE3 0.01 0.02 0.13 -0.04 2.99 3.10 1n88A10 THR 37 H 0.03 0.05 -0.33 -0.55 8.28 7.49 1n88A10 THR 37 HA 0.04 0.09 0.38 -0.75 4.39 4.14 1n88A10 THR 37 HB 0.03 -0.02 0.03 -0.04 4.32 4.32 1n88A10 THR 37 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1n88A10 GLU 38 H 0.05 0.11 -0.22 -0.55 8.60 7.98 1n88A10 GLU 38 HA 0.05 0.02 0.38 -0.75 4.29 3.97 1n88A10 GLU 38 HB2 0.07 0.19 0.05 -0.04 2.09 2.36 1n88A10 GLU 38 HB3 0.10 0.00 -0.04 -0.04 1.99 2.01 1n88A10 GLU 38 HG2 0.04 -0.05 0.07 -0.04 2.34 2.36 1n88A10 GLU 38 HG3 0.07 -0.02 0.07 -0.04 2.34 2.41 1n88A10 ILE 39 H 0.08 0.54 -0.45 -0.55 8.25 7.86 1n88A10 ILE 39 HA 0.10 -0.03 0.26 -0.75 4.18 3.75 1n88A10 ILE 39 HB 0.10 0.36 0.08 -0.04 1.89 2.38 1n88A10 ILE 39 HG12 0.13 -0.02 -0.16 -0.04 1.49 1.41 1n88A10 ILE 39 HG13 0.09 -0.02 -0.17 -0.04 1.21 1.07 1n88A10 ILE 39 HG23 0.21 -0.03 -0.24 -0.04 0.93 0.83 1n88A10 ILE 39 HD13 0.08 0.05 -0.14 -0.04 0.88 0.82 1n88A10 LYS 40 H 0.08 0.42 -0.50 -0.55 8.42 7.86 1n88A10 LYS 40 HA 0.11 -0.01 0.38 -0.75 4.32 4.04 1n88A10 LYS 40 HB2 0.06 -0.02 0.14 -0.04 1.87 2.01 1n88A10 LYS 40 HB3 0.05 0.14 0.19 -0.04 1.79 2.13 1n88A10 LYS 40 HG2 0.06 -0.02 -0.13 -0.04 1.46 1.33 1n88A10 LYS 40 HG3 0.07 -0.07 -0.04 -0.04 1.46 1.37 1n88A10 LYS 40 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1n88A10 LYS 40 HD3 0.03 -0.00 -0.04 -0.04 1.68 1.63 1n88A10 LYS 40 HE2 0.04 -0.01 -0.19 -0.04 2.99 2.79 1n88A10 LYS 40 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 1n88A10 ASN 41 H 0.05 0.39 -0.02 -0.55 8.53 8.40 1n88A10 ASN 41 HA 0.03 0.04 0.47 -0.75 4.76 4.55 1n88A10 ASN 41 HB2 0.03 0.08 0.19 -0.04 2.88 3.13 1n88A10 ASN 41 HB3 0.00 -0.01 -0.00 -0.04 2.79 2.74 1n88A10 ASN 41 HD21 0.03 0.06 -0.10 -0.04 7.03 6.98 1n88A10 ASN 41 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 1n88A10 ALA 42 H 0.05 0.82 -0.06 -0.55 8.40 8.66 1n88A10 ALA 42 HA 0.00 -0.11 0.40 -0.75 4.34 3.88 1n88A10 ALA 42 HB3 0.05 0.06 -0.04 -0.04 1.41 1.43 1n88A10 VAL 43 H 0.04 0.48 -0.20 -0.55 8.24 8.01 1n88A10 VAL 43 HA -0.06 0.03 0.45 -0.75 4.13 3.80 1n88A10 VAL 43 HB 0.41 -0.06 -0.01 -0.04 2.12 2.42 1n88A10 VAL 43 HG13 -0.12 0.02 -0.01 -0.04 0.97 0.81 1n88A10 VAL 43 HG23 0.20 0.05 0.06 -0.04 0.95 1.22 1n88A10 GLU 44 H 0.07 0.35 -0.39 -0.55 8.60 8.08 1n88A10 GLU 44 HA 0.08 -0.08 0.46 -0.75 4.29 4.00 1n88A10 GLU 44 HB2 0.05 0.16 0.31 -0.04 2.09 2.57 1n88A10 GLU 44 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 1n88A10 GLU 44 HG2 0.08 -0.13 0.01 -0.04 2.34 2.26 1n88A10 GLU 44 HG3 0.05 -0.05 0.06 -0.04 2.34 2.36 1n88A10 THR 45 H 0.00 0.87 -0.06 -0.55 8.28 8.54 1n88A10 THR 45 HA -0.02 0.06 0.49 -0.75 4.39 4.17 1n88A10 THR 45 HB -0.03 0.26 0.13 -0.04 4.32 4.64 1n88A10 THR 45 HG23 -0.06 -0.04 -0.11 -0.04 1.22 0.97 1n88A10 ALA 46 H -0.06 0.09 -0.64 -0.55 8.40 7.24 1n88A10 ALA 46 HA -0.14 0.14 0.87 -0.75 4.34 4.45 1n88A10 ALA 46 HB3 -0.35 -0.08 0.09 -0.04 1.41 1.03 1n88A10 PHE 47 H -0.12 0.26 0.31 -0.55 8.34 8.23 1n88A10 PHE 47 HA -0.05 0.02 0.46 -0.75 4.62 4.31 1n88A10 PHE 47 HB2 -0.04 0.16 0.17 -0.04 3.15 3.39 1n88A10 PHE 47 HB3 -0.05 -0.13 0.01 -0.04 3.06 2.85 1n88A10 PHE 47 HD2 -0.12 -0.05 0.07 -0.04 7.28 7.13 1n88A10 PHE 47 HE2 -0.58 0.01 -0.04 -0.04 7.38 6.73 1n88A10 PHE 47 HZ -0.04 0.03 -0.04 -0.04 7.32 7.23 1n88A10 LYS 48 H 0.07 0.25 -0.27 -0.55 8.42 7.92 1n88A10 LYS 48 HA 0.04 0.24 0.36 -0.75 4.32 4.20 1n88A10 LYS 48 HB2 0.04 0.09 -0.79 -0.04 1.87 1.17 1n88A10 LYS 48 HB3 0.04 -0.09 0.31 -0.04 1.79 2.02 1n88A10 LYS 48 HG2 0.02 0.07 0.03 -0.04 1.46 1.54 1n88A10 LYS 48 HG3 0.01 0.02 -0.10 -0.04 1.46 1.35 1n88A10 LYS 48 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 1n88A10 LYS 48 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1n88A10 LYS 48 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1n88A10 LYS 48 HE3 0.03 0.02 0.05 -0.04 2.99 3.05 1n88A10 VAL 49 H 0.11 0.07 -0.07 -0.55 8.24 7.80 1n88A10 VAL 49 HA 0.06 0.24 0.80 -0.75 4.13 4.47 1n88A10 VAL 49 HB 0.09 0.06 -0.32 -0.04 2.12 1.91 1n88A10 VAL 49 HG13 0.12 -0.00 -0.34 -0.04 0.97 0.71 1n88A10 VAL 49 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 1n88A10 LYS 50 H 0.06 0.13 0.03 -0.55 8.42 8.08 1n88A10 LYS 50 HA 0.05 0.20 0.92 -0.75 4.32 4.74 1n88A10 LYS 50 HB2 0.03 0.02 -0.06 -0.04 1.87 1.82 1n88A10 LYS 50 HB3 0.03 -0.09 0.14 -0.04 1.79 1.84 1n88A10 LYS 50 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 1n88A10 LYS 50 HG3 0.02 0.01 -0.03 -0.04 1.46 1.42 1n88A10 LYS 50 HD2 0.02 -0.09 -0.10 -0.04 1.69 1.47 1n88A10 LYS 50 HD3 0.03 0.17 -0.41 -0.04 1.68 1.43 1n88A10 LYS 50 HE2 0.02 0.04 -0.03 -0.04 2.99 2.97 1n88A10 LYS 50 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 1n88A10 VAL 51 H 0.07 0.18 0.06 -0.55 8.24 8.00 1n88A10 VAL 51 HA 0.09 0.22 0.59 -0.75 4.13 4.27 1n88A10 VAL 51 HB 0.07 -0.00 0.12 -0.04 2.12 2.27 1n88A10 VAL 51 HG13 0.08 -0.01 -0.13 -0.04 0.97 0.87 1n88A10 VAL 51 HG23 0.15 0.02 -0.06 -0.04 0.95 1.02 1n88A10 VAL 52 H 0.03 1.18 0.45 -0.55 8.24 9.35 1n88A10 VAL 52 HA 0.02 0.17 0.84 -0.75 4.13 4.40 1n88A10 VAL 52 HB 0.00 -0.07 -0.28 -0.04 2.12 1.73 1n88A10 VAL 52 HG13 -0.02 0.10 -0.56 -0.04 0.97 0.45 1n88A10 VAL 52 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 1n88A10 LYS 53 H 0.02 0.17 0.13 -0.55 8.42 8.19 1n88A10 LYS 53 HA 0.01 0.04 0.43 -0.75 4.32 4.04 1n88A10 LYS 53 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1n88A10 LYS 53 HB3 -0.01 0.14 -0.68 -0.04 1.79 1.20 1n88A10 LYS 53 HG2 -0.03 -0.24 0.11 -0.04 1.46 1.25 1n88A10 LYS 53 HG3 -0.03 0.04 -0.29 -0.04 1.46 1.14 1n88A10 LYS 53 HD2 -0.04 0.05 -0.14 -0.04 1.69 1.51 1n88A10 LYS 53 HD3 -0.06 0.00 -0.11 -0.04 1.68 1.47 1n88A10 LYS 53 HE2 -0.04 0.00 -0.08 -0.04 2.99 2.83 1n88A10 LYS 53 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.81 1n88A10 VAL 54 H 0.02 0.18 0.13 -0.55 8.24 8.03 1n88A10 VAL 54 HA 0.03 0.32 1.15 -0.75 4.13 4.88 1n88A10 VAL 54 HB 0.05 -0.06 0.03 -0.04 2.12 2.11 1n88A10 VAL 54 HG13 0.06 0.02 -0.20 -0.04 0.97 0.81 1n88A10 VAL 54 HG23 0.13 -0.00 -0.20 -0.04 0.95 0.83 1n88A10 ASN 55 H -0.02 1.21 0.36 -0.55 8.53 9.53 1n88A10 ASN 55 HA -0.00 0.13 0.98 -0.75 4.76 5.11 1n88A10 ASN 55 HB2 -0.04 0.05 0.07 -0.04 2.88 2.92 1n88A10 ASN 55 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.73 1n88A10 ASN 55 HD21 -0.02 -0.05 -0.35 -0.04 7.03 6.56 1n88A10 ASN 55 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.58 1n88A10 THR 56 H 0.00 0.17 0.17 -0.55 8.28 8.08 1n88A10 THR 56 HA -0.02 0.29 1.24 -0.75 4.39 5.15 1n88A10 THR 56 HB 0.04 0.02 -0.04 -0.04 4.32 4.30 1n88A10 THR 56 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1n88A10 LEU 57 H 0.02 0.56 0.36 -0.55 8.37 8.76 1n88A10 LEU 57 HA 0.03 0.11 0.76 -0.75 4.35 4.50 1n88A10 LEU 57 HB2 0.04 0.05 -0.09 -0.04 1.64 1.59 1n88A10 LEU 57 HB3 0.01 0.08 -0.19 -0.04 1.64 1.50 1n88A10 LEU 57 HG 0.00 -0.08 0.22 -0.04 1.64 1.74 1n88A10 LEU 57 HD13 0.00 0.02 -0.13 -0.04 0.93 0.78 1n88A10 LEU 57 HD23 -0.04 0.00 -0.20 -0.04 0.89 0.61 1n88A10 HIS 58 H 0.13 0.16 0.09 -0.55 8.41 8.25 1n88A10 HIS 58 HA 0.07 0.02 0.41 -0.75 4.63 4.37 1n88A10 HIS 58 HB2 0.02 -0.03 0.15 -0.04 3.26 3.37 1n88A10 HIS 58 HB3 0.03 0.02 0.11 -0.04 3.20 3.31 1n88A10 HIS 58 HD2 0.05 -0.00 -0.22 -0.04 6.97 6.76 1n88A10 HIS 58 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.67 1n88A10 VAL 59 H 0.25 0.34 0.42 -0.55 8.24 8.71 1n88A10 VAL 59 HA 0.09 0.04 0.74 -0.75 4.13 4.25 1n88A10 VAL 59 HB 0.35 0.02 0.19 -0.04 2.12 2.63 1n88A10 VAL 59 HG13 0.12 -0.02 -0.03 -0.04 0.97 1.00 1n88A10 VAL 59 HG23 0.21 0.02 0.19 -0.04 0.95 1.33 1n88A10 ARG 60 H 0.02 0.18 0.14 -0.55 8.46 8.25 1n88A10 ARG 60 HA -0.04 0.16 1.04 -0.75 4.34 4.75 1n88A10 ARG 60 HB2 -0.05 -0.04 0.02 -0.04 1.90 1.79 1n88A10 ARG 60 HB3 -0.08 0.03 -0.05 -0.04 1.80 1.65 1n88A10 ARG 60 HG2 -0.10 0.10 -0.28 -0.04 1.67 1.34 1n88A10 ARG 60 HG3 -0.21 -0.01 -0.14 -0.04 1.67 1.26 1n88A10 ARG 60 HD2 -0.15 -0.01 -0.16 -0.04 3.22 2.86 1n88A10 ARG 60 HD3 -0.13 -0.01 -1.10 -0.04 3.22 1.94 1n88A10 GLY 61 H -0.03 0.62 0.04 -0.55 8.43 8.51 1n88A10 GLY 61 HA2 -0.01 -0.07 0.65 -0.51 4.01 4.08 1n88A10 GLY 61 HA3 -0.02 0.24 0.36 -0.51 4.01 4.07 1n88A10 LYS 62 H -0.01 0.09 0.17 -0.55 8.42 8.12 1n88A10 LYS 62 HA -0.01 0.04 0.26 -0.75 4.32 3.86 1n88A10 LYS 62 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 1n88A10 LYS 62 HB3 0.00 -0.16 0.18 -0.04 1.79 1.77 1n88A10 LYS 62 HG2 -0.00 0.10 0.09 -0.04 1.46 1.60 1n88A10 LYS 62 HG3 0.01 0.00 0.08 -0.04 1.46 1.50 1n88A10 LYS 62 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1n88A10 LYS 62 HD3 -0.00 0.02 0.02 -0.04 1.68 1.69 1n88A10 LYS 62 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 1n88A10 LYS 62 HE3 0.00 -0.12 0.09 -0.04 2.99 2.93 1n88A10 LYS 63 H -0.00 0.09 0.12 -0.55 8.42 8.07 1n88A10 LYS 63 HA -0.01 0.09 0.32 -0.75 4.32 3.97 1n88A10 LYS 63 HB2 -0.00 0.00 0.15 -0.04 1.87 1.98 1n88A10 LYS 63 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1n88A10 LYS 63 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 1n88A10 LYS 63 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 1n88A10 LYS 63 HD2 -0.00 0.00 0.02 -0.04 1.69 1.66 1n88A10 LYS 63 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 1n88A10 LYS 63 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 1n88A10 LYS 63 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1n88A10 LYS 64 H 0.01 -0.06 -0.51 -0.55 8.42 7.30 1n88A10 LYS 64 HA 0.02 -0.05 0.23 -0.75 4.32 3.78 1n88A10 LYS 64 HB2 0.00 -0.06 -0.02 -0.04 1.87 1.76 1n88A10 LYS 64 HB3 -0.01 0.06 -0.01 -0.04 1.79 1.79 1n88A10 LYS 64 HG2 0.07 0.05 -0.04 -0.04 1.46 1.51 1n88A10 LYS 64 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 1n88A10 LYS 64 HD2 0.03 -0.07 0.00 -0.04 1.69 1.61 1n88A10 LYS 64 HD3 0.03 0.01 0.00 -0.04 1.68 1.67 1n88A10 LYS 64 HE2 0.08 0.03 -0.01 -0.04 2.99 3.04 1n88A10 LYS 64 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 1n88A10 ARG 65 H 0.01 0.03 0.15 -0.55 8.46 8.10 1n88A10 ARG 65 HA -0.01 -0.13 0.62 -0.75 4.34 4.07 1n88A10 ARG 65 HB2 -0.01 0.30 -0.05 -0.04 1.90 2.10 1n88A10 ARG 65 HB3 -0.01 -0.09 -0.00 -0.04 1.80 1.65 1n88A10 ARG 65 HG2 -0.03 -0.30 0.19 -0.04 1.67 1.50 1n88A10 ARG 65 HG3 -0.02 0.34 -0.26 -0.04 1.67 1.68 1n88A10 ARG 65 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.04 1n88A10 ARG 65 HD3 -0.03 -0.11 -0.09 -0.04 3.22 2.95 1n88A10 LEU 66 H 0.00 0.21 0.14 -0.55 8.37 8.18 1n88A10 LEU 66 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 1n88A10 LEU 66 HB2 0.00 0.02 0.16 -0.04 1.64 1.78 1n88A10 LEU 66 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 1n88A10 LEU 66 HG 0.01 0.07 -0.09 -0.04 1.64 1.60 1n88A10 LEU 66 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1n88A10 LEU 66 HD23 0.01 -0.00 0.02 -0.04 0.89 0.87 1n88A10 GLY 67 H 0.01 0.05 0.29 -0.55 8.43 8.24 1n88A10 GLY 67 HA2 0.02 -0.06 0.42 -0.51 4.01 3.88 1n88A10 GLY 67 HA3 0.02 -0.01 0.37 -0.51 4.01 3.88 1n88A10 ARG 68 H 0.03 0.14 0.02 -0.55 8.46 8.09 1n88A10 ARG 68 HA 0.14 0.13 0.73 -0.75 4.34 4.59 1n88A10 ARG 68 HB2 0.03 -0.06 -0.35 -0.04 1.90 1.49 1n88A10 ARG 68 HB3 0.07 0.10 -0.22 -0.04 1.80 1.71 1n88A10 ARG 68 HG2 0.13 -0.01 0.01 -0.04 1.67 1.75 1n88A10 ARG 68 HG3 0.06 0.34 -0.49 -0.04 1.67 1.53 1n88A10 ARG 68 HD2 0.04 -0.32 -0.13 -0.04 3.22 2.76 1n88A10 ARG 68 HD3 0.08 0.05 -0.14 -0.04 3.22 3.16 1n88A10 TYR 69 H 0.42 0.14 0.05 -0.55 8.29 8.35 1n88A10 TYR 69 HA 0.01 -0.03 0.35 -0.75 4.56 4.13 1n88A10 TYR 69 HB2 0.01 0.02 0.05 -0.04 3.06 3.10 1n88A10 TYR 69 HB3 0.01 0.01 0.13 -0.04 2.98 3.08 1n88A10 TYR 69 HD2 0.01 -0.07 -0.04 -0.04 7.15 7.00 1n88A10 TYR 69 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.76 1n88A10 LEU 70 H -0.02 0.07 0.17 -0.55 8.37 8.04 1n88A10 LEU 70 HA -0.09 0.00 0.33 -0.75 4.35 3.84 1n88A10 LEU 70 HB2 -0.19 -0.12 -0.25 -0.04 1.64 1.03 1n88A10 LEU 70 HB3 -0.41 0.10 0.10 -0.04 1.64 1.39 1n88A10 LEU 70 HG -0.06 0.06 0.11 -0.04 1.64 1.70 1n88A10 LEU 70 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.89 1n88A10 LEU 70 HD23 -0.08 -0.01 0.06 -0.04 0.89 0.83 1n88A10 GLY 71 H -0.09 0.12 -0.36 -0.55 8.43 7.55 1n88A10 GLY 71 HA2 -0.13 0.14 0.49 -0.51 4.01 4.01 1n88A10 GLY 71 HA3 -0.06 -0.09 0.25 -0.51 4.01 3.59 1n88A10 LYS 72 H -0.03 0.10 0.14 -0.55 8.42 8.07 1n88A10 LYS 72 HA -0.04 -0.02 0.32 -0.75 4.32 3.82 1n88A10 LYS 72 HB2 -0.03 -0.10 -0.43 -0.04 1.87 1.26 1n88A10 LYS 72 HB3 -0.04 0.06 0.20 -0.04 1.79 1.96 1n88A10 LYS 72 HG2 -0.03 -0.04 0.06 -0.04 1.46 1.41 1n88A10 LYS 72 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.39 1n88A10 LYS 72 HD2 -0.05 0.06 0.00 -0.04 1.69 1.66 1n88A10 LYS 72 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 1n88A10 LYS 72 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1n88A10 LYS 72 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1n88A10 ARG 73 H -0.04 0.15 -0.19 -0.55 8.46 7.83 1n88A10 ARG 73 HA -0.04 0.18 0.82 -0.75 4.34 4.54 1n88A10 ARG 73 HB2 -0.03 0.06 0.16 -0.04 1.90 2.05 1n88A10 ARG 73 HB3 -0.01 -0.05 0.07 -0.04 1.80 1.76 1n88A10 ARG 73 HG2 -0.03 0.16 -0.20 -0.04 1.67 1.56 1n88A10 ARG 73 HG3 -0.06 -0.06 -0.16 -0.04 1.67 1.36 1n88A10 ARG 73 HD2 -0.01 -0.08 0.00 -0.04 3.22 3.10 1n88A10 ARG 73 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 1n88A10 PRO 74 HA -0.07 0.11 0.43 -0.51 4.44 4.40 1n88A10 PRO 74 HB2 -0.15 -0.06 0.05 -0.04 2.28 2.08 1n88A10 PRO 74 HB3 -0.12 0.02 0.05 -0.04 2.02 1.94 1n88A10 PRO 74 HG2 -0.30 0.00 -0.07 -0.04 2.03 1.63 1n88A10 PRO 74 HG3 -0.23 0.04 0.02 -0.04 2.03 1.82 1n88A10 PRO 74 HD2 -0.11 0.07 0.21 -0.04 3.68 3.80 1n88A10 PRO 74 HD3 -0.11 0.44 0.13 -0.04 3.65 4.07 1n88A10 ASP 75 H -0.09 0.14 0.08 -0.55 8.40 7.99 1n88A10 ASP 75 HA -0.07 0.17 1.04 -0.75 4.63 5.01 1n88A10 ASP 75 HB2 -0.07 -0.03 0.16 -0.04 2.71 2.72 1n88A10 ASP 75 HB3 -0.09 -0.01 0.17 -0.04 2.70 2.73 1n88A10 ARG 76 H -0.01 0.67 0.19 -0.55 8.46 8.75 1n88A10 ARG 76 HA 0.06 0.12 0.88 -0.75 4.34 4.65 1n88A10 ARG 76 HB2 -0.22 0.00 -0.12 -0.04 1.90 1.53 1n88A10 ARG 76 HB3 -0.40 0.00 -0.04 -0.04 1.80 1.32 1n88A10 ARG 76 HG2 -0.64 -0.05 -0.06 -0.04 1.67 0.88 1n88A10 ARG 76 HG3 0.59 0.06 -0.38 -0.04 1.67 1.90 1n88A10 ARG 76 HD2 0.29 0.35 0.28 -0.04 3.22 4.10 1n88A10 ARG 76 HD3 0.07 -0.04 0.18 -0.04 3.22 3.39 1n88A10 LYS 77 H 0.26 0.25 0.22 -0.55 8.42 8.60 1n88A10 LYS 77 HA 0.30 -0.01 1.07 -0.75 4.32 4.93 1n88A10 LYS 77 HB2 0.10 -0.01 -0.20 -0.04 1.87 1.72 1n88A10 LYS 77 HB3 0.24 -0.07 -0.06 -0.04 1.79 1.86 1n88A10 LYS 77 HG2 0.13 -0.03 -0.06 -0.04 1.46 1.46 1n88A10 LYS 77 HG3 0.21 0.03 0.09 -0.04 1.46 1.75 1n88A10 LYS 77 HD2 -0.04 -0.12 -0.21 -0.04 1.69 1.28 1n88A10 LYS 77 HD3 0.07 0.23 -0.48 -0.04 1.68 1.46 1n88A10 LYS 77 HE2 0.09 0.04 -0.44 -0.04 2.99 2.64 1n88A10 LYS 77 HE3 0.01 -0.06 -0.26 -0.04 2.99 2.64 1n88A10 LYS 78 H 0.11 0.45 0.42 -0.55 8.42 8.84 1n88A10 LYS 78 HA -0.09 0.45 1.14 -0.75 4.32 5.08 1n88A10 LYS 78 HB2 -0.57 -0.02 0.06 -0.04 1.87 1.29 1n88A10 LYS 78 HB3 -0.65 0.02 0.00 -0.04 1.79 1.12 1n88A10 LYS 78 HG2 -0.04 0.09 0.19 -0.04 1.46 1.66 1n88A10 LYS 78 HG3 -0.11 -0.10 0.01 -0.04 1.46 1.21 1n88A10 LYS 78 HD2 -0.11 -0.01 -0.07 -0.04 1.69 1.45 1n88A10 LYS 78 HD3 -0.28 -0.02 -0.09 -0.04 1.68 1.25 1n88A10 LYS 78 HE2 -0.32 0.04 -0.06 -0.04 2.99 2.61 1n88A10 LYS 78 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1n88A10 ALA 79 H -0.06 0.63 0.39 -0.55 8.40 8.81 1n88A10 ALA 79 HA 0.01 0.10 0.88 -0.75 4.34 4.57 1n88A10 ALA 79 HB3 0.23 0.02 -0.08 -0.04 1.41 1.54 1n88A10 ILE 80 H -0.07 0.99 0.19 -0.55 8.25 8.82 1n88A10 ILE 80 HA -0.30 0.25 0.48 -0.75 4.18 3.86 1n88A10 ILE 80 HB -0.09 0.22 0.30 -0.04 1.89 2.28 1n88A10 ILE 80 HG12 -0.12 -0.00 -0.10 -0.04 1.49 1.23 1n88A10 ILE 80 HG13 -0.19 -0.04 -0.21 -0.04 1.21 0.73 1n88A10 ILE 80 HG23 -0.13 -0.03 -0.20 -0.04 0.93 0.53 1n88A10 ILE 80 HD13 -0.18 0.06 -0.33 -0.04 0.88 0.39 1n88A10 VAL 81 H -0.28 0.68 0.35 -0.55 8.24 8.44 1n88A10 VAL 81 HA 0.03 0.27 1.20 -0.75 4.13 4.87 1n88A10 VAL 81 HB 0.33 -0.00 0.16 -0.04 2.12 2.57 1n88A10 VAL 81 HG13 0.20 0.00 -0.08 -0.04 0.97 1.05 1n88A10 VAL 81 HG23 0.32 0.03 -0.28 -0.04 0.95 0.99 1n88A10 GLN 82 H -0.02 0.92 0.46 -0.55 8.47 9.28 1n88A10 GLN 82 HA -0.21 0.43 0.75 -0.75 4.36 4.58 1n88A10 GLN 82 HB2 -0.09 -0.03 -0.03 -0.04 2.15 1.96 1n88A10 GLN 82 HB3 -0.05 -0.13 -0.05 -0.04 2.02 1.75 1n88A10 GLN 82 HG2 -0.08 -0.01 -0.11 -0.04 2.40 2.16 1n88A10 GLN 82 HG3 -0.14 0.04 0.02 -0.04 2.39 2.27 1n88A10 GLN 82 HE21 -0.15 0.41 0.08 -0.04 6.97 7.27 1n88A10 GLN 82 HE22 -0.13 -0.14 -0.10 -0.04 7.69 7.28 1n88A10 VAL 83 H -0.12 0.35 0.25 -0.55 8.24 8.18 1n88A10 VAL 83 HA 0.04 0.11 1.24 -0.75 4.13 4.76 1n88A10 VAL 83 HB 0.08 0.02 0.10 -0.04 2.12 2.28 1n88A10 VAL 83 HG13 0.20 0.01 -0.18 -0.04 0.97 0.97 1n88A10 VAL 83 HG23 0.01 0.08 -0.18 -0.04 0.95 0.83 1n88A10 ALA 84 H 0.02 0.30 0.10 -0.55 8.40 8.28 1n88A10 ALA 84 HA -0.01 0.06 0.40 -0.75 4.34 4.04 1n88A10 ALA 84 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1n88A10 PRO 85 HA -0.02 0.12 0.52 -0.51 4.44 4.55 1n88A10 PRO 85 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 1n88A10 PRO 85 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 1n88A10 PRO 85 HG2 -0.01 0.02 0.12 -0.04 2.03 2.13 1n88A10 PRO 85 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 1n88A10 PRO 85 HD2 -0.00 0.07 0.23 -0.04 3.68 3.93 1n88A10 PRO 85 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 1n88A10 GLY 86 H -0.01 0.21 0.16 -0.55 8.43 8.24 1n88A10 GLY 86 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.85 1n88A10 GLY 86 HA3 0.00 0.18 0.82 -0.51 4.01 4.51 1n88A10 GLN 87 H 0.01 0.26 -0.35 -0.55 8.47 7.84 1n88A10 GLN 87 HA 0.02 0.20 0.83 -0.75 4.36 4.65 1n88A10 GLN 87 HB2 0.04 -0.16 0.08 -0.04 2.15 2.08 1n88A10 GLN 87 HB3 0.03 0.05 -0.06 -0.04 2.02 2.00 1n88A10 GLN 87 HG2 0.02 0.29 -0.08 -0.04 2.40 2.59 1n88A10 GLN 87 HG3 0.04 -0.10 0.00 -0.04 2.39 2.30 1n88A10 GLN 87 HE21 0.02 -0.11 -0.42 -0.04 6.97 6.41 1n88A10 GLN 87 HE22 0.01 0.07 -0.16 -0.04 7.69 7.58 1n88A10 LYS 88 H 0.04 0.11 -0.02 -0.55 8.42 8.00 1n88A10 LYS 88 HA 0.12 0.08 0.40 -0.75 4.32 4.17 1n88A10 LYS 88 HB2 0.04 0.01 -0.01 -0.04 1.87 1.86 1n88A10 LYS 88 HB3 0.01 0.32 -0.05 -0.04 1.79 2.03 1n88A10 LYS 88 HG2 0.02 -0.11 -0.17 -0.04 1.46 1.17 1n88A10 LYS 88 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 1n88A10 LYS 88 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 1n88A10 LYS 88 HD3 0.00 0.03 -0.09 -0.04 1.68 1.57 1n88A10 LYS 88 HE2 0.00 0.15 -0.36 -0.04 2.99 2.75 1n88A10 LYS 88 HE3 0.01 0.06 -0.28 -0.04 2.99 2.74 1n88A10 ILE 89 H 0.14 0.19 0.05 -0.55 8.25 8.08 1n88A10 ILE 89 HA -0.12 0.08 0.38 -0.75 4.18 3.76 1n88A10 ILE 89 HB -1.62 0.06 0.16 -0.04 1.89 0.45 1n88A10 ILE 89 HG12 -0.17 0.03 -0.01 -0.04 1.49 1.29 1n88A10 ILE 89 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 1n88A10 ILE 89 HG23 -1.17 -0.03 0.01 -0.04 0.93 -0.30 1n88A10 ILE 89 HD13 -0.68 0.01 -0.04 -0.04 0.88 0.13 1n88A10 GLU 90 H -0.01 0.23 0.38 -0.55 8.60 8.65 1n88A10 GLU 90 HA 0.03 0.06 0.47 -0.75 4.29 4.09 1n88A10 GLU 90 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 1n88A10 GLU 90 HB3 0.02 0.12 0.19 -0.04 1.99 2.28 1n88A10 GLU 90 HG2 0.03 -0.18 0.15 -0.04 2.34 2.31 1n88A10 GLU 90 HG3 0.04 0.02 -0.09 -0.04 2.34 2.27 1n88A10 ALA 91 H -0.03 0.07 -0.39 -0.55 8.40 7.50 1n88A10 ALA 91 HA 0.09 0.08 0.34 -0.75 4.34 4.10 1n88A10 ALA 91 HB3 0.21 0.02 0.04 -0.04 1.41 1.63 1n88A10 LEU 92 H -0.05 0.27 -0.44 -0.55 8.37 7.59 1n88A10 LEU 92 HA 0.14 0.15 0.80 -0.75 4.35 4.69 1n88A10 LEU 92 HB2 0.50 0.10 -0.09 -0.04 1.64 2.11 1n88A10 LEU 92 HB3 0.15 -0.01 0.00 -0.04 1.64 1.74 1n88A10 LEU 92 HG -0.41 0.04 -0.01 -0.04 1.64 1.22 1n88A10 LEU 92 HD13 -0.21 0.01 -0.03 -0.04 0.93 0.66 1n88A10 LEU 92 HD23 0.08 -0.02 -0.29 -0.04 0.89 0.61 1n88A10 GLU 93 H 0.12 0.11 -0.08 -0.55 8.60 8.20 1n88A10 GLU 93 HA 0.25 0.05 0.32 -0.75 4.29 4.15 1n88A10 GLU 93 HB2 0.07 0.05 0.22 -0.04 2.09 2.39 1n88A10 GLU 93 HB3 0.07 0.01 0.02 -0.04 1.99 2.05 1n88A10 GLU 93 HG2 0.08 0.14 -0.06 -0.04 2.34 2.46 1n88A10 GLU 93 HG3 0.04 0.01 -0.09 -0.04 2.34 2.26 1n88A10 GLY 94 H 0.11 0.20 -0.52 -0.55 8.43 7.68 1n88A10 GLY 94 HA2 0.06 0.18 0.73 -0.51 4.01 4.48 1n88A10 GLY 94 HA3 0.06 0.00 0.21 -0.51 4.01 3.77 1n88A10 LEU 95 H 0.14 0.04 -0.25 -0.55 8.37 7.74 1n88A10 LEU 95 HA 0.10 -0.01 0.32 -0.75 4.35 4.01 1n88A10 LEU 95 HB2 0.18 0.05 0.26 -0.04 1.64 2.09 1n88A10 LEU 95 HB3 0.22 -0.07 -0.04 -0.04 1.64 1.71 1n88A10 LEU 95 HG 0.10 -0.05 0.09 -0.04 1.64 1.74 1n88A10 LEU 95 HD13 0.10 -0.01 0.13 -0.04 0.93 1.10 1n88A10 LEU 95 HD23 0.08 0.00 -0.01 -0.04 0.89 0.92 1n88A10 ILE 96 H 0.11 0.15 -1.02 -0.55 8.25 6.94 1n88A10 ILE 96 HA -0.68 -0.04 0.10 -0.75 4.18 2.81 1n88A10 ILE 96 HB -0.05 0.12 -0.02 -0.04 1.89 1.90 1n88A10 ILE 96 HG12 -0.62 -0.08 -0.02 -0.04 1.49 0.73 1n88A10 ILE 96 HG13 0.08 0.01 -0.10 -0.04 1.21 1.17 1n88A10 ILE 96 HG23 -0.24 -0.02 0.02 -0.04 0.93 0.64 1n88A10 ILE 96 HD13 0.22 0.00 0.03 -0.04 0.88 1.09