============================================================================= 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 -4.076 -14.914 2.310 -99.200 -91.000 TYR 18 0.840 -13.887 6.645 -0.298 -99.200 -91.000 PHE 21 1.000 -11.597 2.664 -2.723 -99.200 -91.000 TYR 26 0.840 -13.116 -1.519 -4.087 -99.200 -91.000 PHE 28 1.000 -8.712 -3.457 2.048 -99.200 -91.000 TRP 29 1.040 -3.231 1.459 4.634 -99.200 -91.000 TRP6 29 1.020 -1.047 2.388 4.302 -99.200 -91.000 HIS 31 0.900 2.809 -8.355 7.344 -99.200 -91.000 PHE 47 1.000 -12.919 -6.718 1.440 -99.200 -91.000 HIS 58 0.900 7.818 -0.847 -0.597 -99.200 -91.000 TYR 69 0.840 10.761 12.369 8.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n88A9 MET 1 HA -0.03 -0.06 0.13 -0.75 4.52 3.81 1n88A9 MET 1 HB2 -0.03 -0.00 -0.36 -0.04 2.15 1.72 1n88A9 MET 1 HB3 -0.01 0.03 -0.09 -0.04 2.03 1.92 1n88A9 MET 1 HG2 0.01 -0.02 0.00 -0.04 2.63 2.57 1n88A9 MET 1 HG3 0.02 0.02 -0.23 -0.04 2.56 2.33 1n88A9 MET 1 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 1n88A9 LYS 2 H -0.04 0.12 0.00 -0.55 8.42 7.95 1n88A9 LYS 2 HA 0.02 0.02 0.30 -0.75 4.32 3.91 1n88A9 LYS 2 HB2 -0.08 -0.28 0.05 -0.04 1.87 1.53 1n88A9 LYS 2 HB3 0.03 0.12 -0.10 -0.04 1.79 1.80 1n88A9 LYS 2 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.44 1n88A9 LYS 2 HG3 0.17 0.06 -0.03 -0.04 1.46 1.62 1n88A9 LYS 2 HD2 0.14 0.00 0.00 -0.04 1.69 1.80 1n88A9 LYS 2 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 1n88A9 LYS 2 HE2 0.03 -0.05 -0.11 -0.04 2.99 2.82 1n88A9 LYS 2 HE3 0.07 0.02 0.03 -0.04 2.99 3.08 1n88A9 THR 3 H 0.00 0.14 0.27 -0.55 8.28 8.14 1n88A9 THR 3 HA 0.01 0.06 0.39 -0.75 4.39 4.10 1n88A9 THR 3 HB -0.00 -0.05 0.02 -0.04 4.32 4.25 1n88A9 THR 3 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 1n88A9 ALA 4 H -0.05 0.11 -0.20 -0.55 8.40 7.72 1n88A9 ALA 4 HA 0.10 0.01 0.38 -0.75 4.34 4.07 1n88A9 ALA 4 HB3 -0.25 0.02 0.10 -0.04 1.41 1.23 1n88A9 TYR 5 H 0.22 0.37 0.46 -0.55 8.29 8.80 1n88A9 TYR 5 HA -0.02 0.03 0.23 -0.75 4.56 4.04 1n88A9 TYR 5 HB2 -0.02 -0.02 0.12 -0.04 3.06 3.11 1n88A9 TYR 5 HB3 -0.02 -0.00 0.07 -0.04 2.98 2.99 1n88A9 TYR 5 HD2 -0.02 0.01 -0.11 -0.04 7.15 7.00 1n88A9 TYR 5 HE2 -0.01 -0.07 -0.12 -0.04 6.85 6.61 1n88A9 ASP 6 H -0.09 0.34 -1.18 -0.55 8.40 6.92 1n88A9 ASP 6 HA -0.11 -0.28 0.22 -0.75 4.63 3.71 1n88A9 ASP 6 HB2 -0.11 -0.10 -0.10 -0.04 2.71 2.36 1n88A9 ASP 6 HB3 -0.11 0.31 -0.27 -0.04 2.70 2.59 1n88A9 VAL 7 H -0.28 0.37 -0.11 -0.55 8.24 7.67 1n88A9 VAL 7 HA -0.12 0.06 0.83 -0.75 4.13 4.14 1n88A9 VAL 7 HB -0.54 -0.07 0.16 -0.04 2.12 1.63 1n88A9 VAL 7 HG13 -0.12 -0.01 -0.00 -0.04 0.97 0.79 1n88A9 VAL 7 HG23 -1.40 -0.04 -0.58 -0.04 0.95 -1.11 1n88A9 ILE 8 H -0.17 0.09 0.10 -0.55 8.25 7.71 1n88A9 ILE 8 HA 0.04 0.04 0.28 -0.75 4.18 3.80 1n88A9 ILE 8 HB -0.23 -0.02 0.11 -0.04 1.89 1.71 1n88A9 ILE 8 HG12 -0.10 0.02 -0.03 -0.04 1.49 1.34 1n88A9 ILE 8 HG13 -0.08 -0.09 0.07 -0.04 1.21 1.07 1n88A9 ILE 8 HG23 -0.69 0.01 -0.16 -0.04 0.93 0.05 1n88A9 ILE 8 HD13 -0.10 -0.04 0.13 -0.04 0.88 0.84 1n88A9 LEU 9 H 0.24 0.41 0.26 -0.55 8.37 8.73 1n88A9 LEU 9 HA 0.09 0.11 0.84 -0.75 4.35 4.64 1n88A9 LEU 9 HB2 0.15 -0.02 0.16 -0.04 1.64 1.89 1n88A9 LEU 9 HB3 0.10 -0.05 0.05 -0.04 1.64 1.69 1n88A9 LEU 9 HG 0.31 0.20 0.42 -0.04 1.64 2.53 1n88A9 LEU 9 HD13 0.15 -0.02 0.05 -0.04 0.93 1.07 1n88A9 LEU 9 HD23 0.17 -0.06 0.22 -0.04 0.89 1.17 1n88A9 ALA 10 H 0.31 0.12 0.24 -0.55 8.40 8.52 1n88A9 ALA 10 HA 0.39 0.20 0.81 -0.75 4.34 4.99 1n88A9 ALA 10 HB3 0.15 0.01 0.11 -0.04 1.41 1.65 1n88A9 PRO 11 HA -1.79 0.04 0.50 -0.51 4.44 2.68 1n88A9 PRO 11 HB2 -0.35 0.05 0.00 -0.04 2.28 1.95 1n88A9 PRO 11 HB3 -1.40 0.02 0.04 -0.04 2.02 0.63 1n88A9 PRO 11 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.95 1n88A9 PRO 11 HG3 0.10 0.05 0.01 -0.04 2.03 2.15 1n88A9 PRO 11 HD2 0.13 0.08 0.22 -0.04 3.68 4.07 1n88A9 PRO 11 HD3 0.48 0.23 0.22 -0.04 3.65 4.54 1n88A9 VAL 12 H -0.26 0.41 0.24 -0.55 8.24 8.08 1n88A9 VAL 12 HA 0.27 0.16 0.86 -0.75 4.13 4.66 1n88A9 VAL 12 HB 0.15 -0.03 -0.09 -0.04 2.12 2.11 1n88A9 VAL 12 HG13 -0.77 0.01 -0.47 -0.04 0.97 -0.30 1n88A9 VAL 12 HG23 -0.14 0.02 -0.05 -0.04 0.95 0.74 1n88A9 LEU 13 H 0.08 0.20 0.07 -0.55 8.37 8.17 1n88A9 LEU 13 HA -0.21 0.13 0.80 -0.75 4.35 4.32 1n88A9 LEU 13 HB2 0.05 -0.01 0.17 -0.04 1.64 1.82 1n88A9 LEU 13 HB3 0.10 0.01 -0.00 -0.04 1.64 1.71 1n88A9 LEU 13 HG 0.08 0.12 -0.05 -0.04 1.64 1.74 1n88A9 LEU 13 HD13 -0.00 0.02 -0.17 -0.04 0.93 0.74 1n88A9 LEU 13 HD23 0.03 -0.03 -0.31 -0.04 0.89 0.54 1n88A9 SER 14 H -0.23 0.24 0.11 -0.55 8.46 8.04 1n88A9 SER 14 HA 0.03 0.15 0.55 -0.75 4.49 4.46 1n88A9 SER 14 HB2 -0.05 -0.02 -0.19 -0.04 3.95 3.65 1n88A9 SER 14 HB3 -0.00 -0.04 -0.02 -0.04 3.93 3.82 1n88A9 GLU 15 H 0.03 0.28 0.13 -0.55 8.60 8.49 1n88A9 GLU 15 HA 0.05 0.06 0.41 -0.75 4.29 4.05 1n88A9 GLU 15 HB2 0.00 -0.02 0.13 -0.04 2.09 2.17 1n88A9 GLU 15 HB3 0.00 0.09 0.05 -0.04 1.99 2.08 1n88A9 GLU 15 HG2 0.02 -0.00 0.10 -0.04 2.34 2.41 1n88A9 GLU 15 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 1n88A9 LYS 16 H -0.02 0.10 -0.29 -0.55 8.42 7.65 1n88A9 LYS 16 HA -0.02 0.09 0.28 -0.75 4.32 3.91 1n88A9 LYS 16 HB2 -0.02 -0.07 0.01 -0.04 1.87 1.76 1n88A9 LYS 16 HB3 -0.04 0.05 -0.14 -0.04 1.79 1.63 1n88A9 LYS 16 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.44 1n88A9 LYS 16 HG3 -0.01 0.01 0.02 -0.04 1.46 1.45 1n88A9 LYS 16 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 1n88A9 LYS 16 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 1n88A9 LYS 16 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1n88A9 LYS 16 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1n88A9 ALA 17 H -0.13 0.65 -0.61 -0.55 8.40 7.77 1n88A9 ALA 17 HA -0.07 0.15 0.78 -0.75 4.34 4.45 1n88A9 ALA 17 HB3 -0.43 0.01 0.09 -0.04 1.41 1.05 1n88A9 TYR 18 H -0.32 0.43 0.18 -0.55 8.29 8.03 1n88A9 TYR 18 HA -0.64 0.09 0.44 -0.75 4.56 3.70 1n88A9 TYR 18 HB2 -0.21 -0.06 0.11 -0.04 3.06 2.86 1n88A9 TYR 18 HB3 -0.13 0.06 -0.01 -0.04 2.98 2.87 1n88A9 TYR 18 HD2 -0.12 -0.07 -0.05 -0.04 7.15 6.87 1n88A9 TYR 18 HE2 0.02 0.03 -0.13 -0.04 6.85 6.73 1n88A9 ALA 19 H 0.01 0.62 -0.01 -0.55 8.40 8.47 1n88A9 ALA 19 HA 0.04 0.04 0.36 -0.75 4.34 4.03 1n88A9 ALA 19 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1n88A9 GLY 20 H 0.02 0.17 -1.10 -0.55 8.43 6.97 1n88A9 GLY 20 HA2 0.03 0.12 0.75 -0.51 4.01 4.40 1n88A9 GLY 20 HA3 0.06 0.06 0.30 -0.51 4.01 3.91 1n88A9 PHE 21 H 0.30 0.78 0.30 -0.55 8.34 9.17 1n88A9 PHE 21 HA -0.38 0.18 0.47 -0.75 4.62 4.14 1n88A9 PHE 21 HB2 0.08 0.14 0.29 -0.04 3.15 3.62 1n88A9 PHE 21 HB3 0.08 -0.07 0.03 -0.04 3.06 3.06 1n88A9 PHE 21 HD2 -0.01 -0.02 0.06 -0.04 7.28 7.26 1n88A9 PHE 21 HE2 -0.13 -0.18 0.05 -0.04 7.38 7.08 1n88A9 PHE 21 HZ -0.17 0.03 0.09 -0.04 7.32 7.22 1n88A9 ALA 22 H 0.14 0.24 -0.91 -0.55 8.40 7.32 1n88A9 ALA 22 HA 0.09 -0.02 0.28 -0.75 4.34 3.93 1n88A9 ALA 22 HB3 0.04 0.01 -0.02 -0.04 1.41 1.40 1n88A9 GLU 23 H -0.02 0.52 -0.48 -0.55 8.60 8.07 1n88A9 GLU 23 HA -0.02 0.15 0.80 -0.75 4.29 4.47 1n88A9 GLU 23 HB2 -0.02 -0.02 0.02 -0.04 2.09 2.02 1n88A9 GLU 23 HB3 -0.07 -0.02 0.04 -0.04 1.99 1.90 1n88A9 GLU 23 HG2 -0.04 -0.05 0.01 -0.04 2.34 2.21 1n88A9 GLU 23 HG3 -0.04 0.05 0.19 -0.04 2.34 2.50 1n88A9 GLY 24 H -0.17 0.81 0.07 -0.55 8.43 8.60 1n88A9 GLY 24 HA2 -0.30 -0.03 0.37 -0.51 4.01 3.54 1n88A9 GLY 24 HA3 -0.14 0.17 0.94 -0.51 4.01 4.47 1n88A9 LYS 25 H -0.38 0.09 -0.02 -0.55 8.42 7.56 1n88A9 LYS 25 HA -0.38 0.20 0.22 -0.75 4.32 3.60 1n88A9 LYS 25 HB2 -0.16 0.04 -0.14 -0.04 1.87 1.57 1n88A9 LYS 25 HB3 -0.15 -0.06 -0.19 -0.04 1.79 1.36 1n88A9 LYS 25 HG2 -0.16 0.01 -0.24 -0.04 1.46 1.03 1n88A9 LYS 25 HG3 -0.12 0.03 -0.11 -0.04 1.46 1.23 1n88A9 LYS 25 HD2 -0.07 -0.04 -0.10 -0.04 1.69 1.44 1n88A9 LYS 25 HD3 -0.08 0.02 -0.14 -0.04 1.68 1.44 1n88A9 LYS 25 HE2 -0.05 0.01 -0.08 -0.04 2.99 2.83 1n88A9 LYS 25 HE3 -0.05 0.03 -0.05 -0.04 2.99 2.88 1n88A9 TYR 26 H -0.26 0.34 0.20 -0.55 8.29 8.02 1n88A9 TYR 26 HA -1.03 0.16 0.96 -0.75 4.56 3.89 1n88A9 TYR 26 HB2 -0.23 -0.07 0.25 -0.04 3.06 2.97 1n88A9 TYR 26 HB3 -0.31 -0.01 0.02 -0.04 2.98 2.64 1n88A9 TYR 26 HD2 -1.25 0.00 0.01 -0.04 7.15 5.87 1n88A9 TYR 26 HE2 -0.24 -0.04 0.02 -0.04 6.85 6.54 1n88A9 THR 27 H 0.27 0.16 0.08 -0.55 8.28 8.25 1n88A9 THR 27 HA -0.03 0.10 -0.09 -0.75 4.39 3.62 1n88A9 THR 27 HB -0.05 -0.03 0.12 -0.04 4.32 4.31 1n88A9 THR 27 HG23 -0.24 0.01 -0.21 -0.04 1.22 0.73 1n88A9 PHE 28 H 0.06 0.41 0.44 -0.55 8.34 8.70 1n88A9 PHE 28 HA -0.01 0.11 0.92 -0.75 4.62 4.88 1n88A9 PHE 28 HB2 -0.06 0.16 0.10 -0.04 3.15 3.32 1n88A9 PHE 28 HB3 0.01 -0.03 -0.15 -0.04 3.06 2.84 1n88A9 PHE 28 HD2 0.00 0.07 -0.42 -0.04 7.28 6.89 1n88A9 PHE 28 HE2 -0.11 0.13 -0.17 -0.04 7.38 7.19 1n88A9 PHE 28 HZ 0.38 0.01 -0.06 -0.04 7.32 7.60 1n88A9 TRP 29 H 0.42 0.63 0.22 -0.55 7.97 8.69 1n88A9 TRP 29 HA 0.08 0.13 0.78 -0.75 4.62 4.86 1n88A9 TRP 29 HB2 0.09 0.19 0.27 -0.04 3.23 3.74 1n88A9 TRP 29 HB3 0.06 -0.02 0.04 -0.04 3.23 3.27 1n88A9 TRP 29 HD1 -0.05 0.28 -0.32 -0.04 7.22 7.09 1n88A9 TRP 29 HE1 -0.03 -0.08 -0.09 -0.04 10.20 9.96 1n88A9 TRP 29 HE3 0.03 0.05 -0.08 -0.04 7.59 7.55 1n88A9 TRP 29 HZ2 -0.01 -0.04 -0.13 -0.04 7.44 7.22 1n88A9 TRP 29 HZ3 0.01 0.07 -0.19 -0.04 7.13 6.98 1n88A9 TRP 29 HH2 0.00 -0.04 -0.22 -0.04 7.19 6.89 1n88A9 VAL 30 H 0.23 0.59 0.31 -0.55 8.24 8.81 1n88A9 VAL 30 HA 0.20 0.18 0.72 -0.75 4.13 4.49 1n88A9 VAL 30 HB 0.12 -0.07 -0.47 -0.04 2.12 1.67 1n88A9 VAL 30 HG13 0.07 0.07 -0.19 -0.04 0.97 0.88 1n88A9 VAL 30 HG23 0.06 0.05 -0.21 -0.04 0.95 0.81 1n88A9 HIS 31 H 0.25 0.20 0.09 -0.55 8.41 8.40 1n88A9 HIS 31 HA 0.08 0.08 0.42 -0.75 4.63 4.45 1n88A9 HIS 31 HB2 0.01 0.10 0.20 -0.04 3.26 3.53 1n88A9 HIS 31 HB3 0.03 -0.05 -0.07 -0.04 3.20 3.07 1n88A9 HIS 31 HD2 0.03 0.01 0.00 -0.04 6.97 6.97 1n88A9 HIS 31 HE1 0.02 -0.03 0.01 -0.04 7.75 7.72 1n88A9 PRO 32 HA 0.05 0.05 0.42 -0.51 4.44 4.45 1n88A9 PRO 32 HB2 0.11 0.00 0.17 -0.04 2.28 2.52 1n88A9 PRO 32 HB3 0.19 -0.00 0.01 -0.04 2.02 2.18 1n88A9 PRO 32 HG2 0.06 -0.02 0.17 -0.04 2.03 2.21 1n88A9 PRO 32 HG3 0.05 0.35 0.27 -0.04 2.03 2.67 1n88A9 PRO 32 HD2 -0.14 0.06 0.22 -0.04 3.68 3.77 1n88A9 PRO 32 HD3 -0.06 0.13 0.32 -0.04 3.65 4.00 1n88A9 LYS 33 H 0.05 0.41 0.18 -0.55 8.42 8.51 1n88A9 LYS 33 HA 0.01 0.04 0.33 -0.75 4.32 3.95 1n88A9 LYS 33 HB2 0.05 -0.05 -0.07 -0.04 1.87 1.75 1n88A9 LYS 33 HB3 0.07 0.24 0.05 -0.04 1.79 2.10 1n88A9 LYS 33 HG2 0.18 0.05 -0.52 -0.04 1.46 1.13 1n88A9 LYS 33 HG3 0.13 -0.09 -0.51 -0.04 1.46 0.95 1n88A9 LYS 33 HD2 0.05 -0.02 -0.13 -0.04 1.69 1.55 1n88A9 LYS 33 HD3 0.05 0.04 -0.08 -0.04 1.68 1.66 1n88A9 LYS 33 HE2 0.07 -0.08 0.01 -0.04 2.99 2.95 1n88A9 LYS 33 HE3 0.04 -0.10 -0.23 -0.04 2.99 2.66 1n88A9 ALA 34 H 0.06 0.27 0.04 -0.55 8.40 8.23 1n88A9 ALA 34 HA 0.04 0.00 0.34 -0.75 4.34 3.97 1n88A9 ALA 34 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1n88A9 THR 35 H 0.03 0.10 0.28 -0.55 8.28 8.14 1n88A9 THR 35 HA 0.00 0.13 0.41 -0.75 4.39 4.17 1n88A9 THR 35 HB 0.01 -0.14 0.10 -0.04 4.32 4.25 1n88A9 THR 35 HG23 0.01 0.06 0.12 -0.04 1.22 1.37 1n88A9 LYS 36 H -0.01 0.20 0.18 -0.55 8.42 8.24 1n88A9 LYS 36 HA -0.01 0.06 0.28 -0.75 4.32 3.90 1n88A9 LYS 36 HB2 -0.01 -0.07 0.20 -0.04 1.87 1.95 1n88A9 LYS 36 HB3 -0.01 0.10 0.08 -0.04 1.79 1.92 1n88A9 LYS 36 HG2 -0.02 0.17 0.13 -0.04 1.46 1.70 1n88A9 LYS 36 HG3 -0.02 -0.03 0.13 -0.04 1.46 1.51 1n88A9 LYS 36 HD2 -0.02 -0.00 0.11 -0.04 1.69 1.74 1n88A9 LYS 36 HD3 -0.02 0.01 0.12 -0.04 1.68 1.75 1n88A9 LYS 36 HE2 -0.02 0.14 0.23 -0.04 2.99 3.30 1n88A9 LYS 36 HE3 -0.02 -0.25 0.25 -0.04 2.99 2.93 1n88A9 THR 37 H 0.00 0.01 -0.44 -0.55 8.28 7.31 1n88A9 THR 37 HA 0.00 0.12 0.47 -0.75 4.39 4.24 1n88A9 THR 37 HB 0.01 -0.04 0.06 -0.04 4.32 4.31 1n88A9 THR 37 HG23 -0.00 0.02 -0.01 -0.04 1.22 1.19 1n88A9 GLU 38 H 0.03 0.04 -0.07 -0.55 8.60 8.05 1n88A9 GLU 38 HA 0.06 0.06 0.36 -0.75 4.29 4.02 1n88A9 GLU 38 HB2 0.06 -0.04 0.18 -0.04 2.09 2.25 1n88A9 GLU 38 HB3 0.16 0.06 -0.03 -0.04 1.99 2.14 1n88A9 GLU 38 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1n88A9 GLU 38 HG3 0.04 -0.03 0.09 -0.04 2.34 2.40 1n88A9 ILE 39 H 0.04 0.68 -0.39 -0.55 8.25 8.02 1n88A9 ILE 39 HA 0.02 -0.05 0.29 -0.75 4.18 3.69 1n88A9 ILE 39 HB 0.01 0.17 -0.10 -0.04 1.89 1.92 1n88A9 ILE 39 HG12 -0.01 -0.10 -0.08 -0.04 1.49 1.25 1n88A9 ILE 39 HG13 0.01 -0.04 -0.26 -0.04 1.21 0.89 1n88A9 ILE 39 HG23 -0.03 -0.03 -0.25 -0.04 0.93 0.58 1n88A9 ILE 39 HD13 0.00 0.09 -0.22 -0.04 0.88 0.70 1n88A9 LYS 40 H 0.03 0.36 -0.62 -0.55 8.42 7.63 1n88A9 LYS 40 HA -0.01 -0.04 0.36 -0.75 4.32 3.88 1n88A9 LYS 40 HB2 0.00 0.07 0.20 -0.04 1.87 2.10 1n88A9 LYS 40 HB3 0.01 0.14 0.18 -0.04 1.79 2.08 1n88A9 LYS 40 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.28 1n88A9 LYS 40 HG3 -0.00 -0.10 0.03 -0.04 1.46 1.34 1n88A9 LYS 40 HD2 -0.01 0.06 -0.09 -0.04 1.69 1.62 1n88A9 LYS 40 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1n88A9 LYS 40 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1n88A9 LYS 40 HE3 -0.00 0.06 -0.02 -0.04 2.99 2.99 1n88A9 ASN 41 H 0.05 0.38 -0.09 -0.55 8.53 8.33 1n88A9 ASN 41 HA 0.02 0.02 0.37 -0.75 4.76 4.41 1n88A9 ASN 41 HB2 0.04 0.19 0.17 -0.04 2.88 3.23 1n88A9 ASN 41 HB3 -0.09 -0.01 -0.01 -0.04 2.79 2.63 1n88A9 ASN 41 HD21 0.01 0.18 0.04 -0.04 7.03 7.22 1n88A9 ASN 41 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.62 1n88A9 ALA 42 H 0.23 0.32 -0.35 -0.55 8.40 8.06 1n88A9 ALA 42 HA 0.35 0.06 0.47 -0.75 4.34 4.47 1n88A9 ALA 42 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1n88A9 VAL 43 H 0.02 0.43 -0.01 -0.55 8.24 8.13 1n88A9 VAL 43 HA 0.27 0.03 0.45 -0.75 4.13 4.13 1n88A9 VAL 43 HB -0.14 0.13 0.15 -0.04 2.12 2.21 1n88A9 VAL 43 HG13 -0.11 -0.00 -0.22 -0.04 0.97 0.60 1n88A9 VAL 43 HG23 -0.80 -0.00 -0.01 -0.04 0.95 0.10 1n88A9 GLU 44 H 0.04 0.57 -0.16 -0.55 8.60 8.50 1n88A9 GLU 44 HA 0.04 -0.03 0.25 -0.75 4.29 3.80 1n88A9 GLU 44 HB2 0.03 0.34 0.16 -0.04 2.09 2.57 1n88A9 GLU 44 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 1n88A9 GLU 44 HG2 0.02 -0.13 0.01 -0.04 2.34 2.19 1n88A9 GLU 44 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1n88A9 THR 45 H 0.06 0.32 -0.32 -0.55 8.28 7.79 1n88A9 THR 45 HA 0.02 0.08 0.53 -0.75 4.39 4.27 1n88A9 THR 45 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 1n88A9 THR 45 HG23 0.01 0.03 0.08 -0.04 1.22 1.29 1n88A9 ALA 46 H 0.08 0.51 0.01 -0.55 8.40 8.45 1n88A9 ALA 46 HA -0.08 0.03 0.43 -0.75 4.34 3.96 1n88A9 ALA 46 HB3 -0.03 -0.03 0.15 -0.04 1.41 1.46 1n88A9 PHE 47 H 0.36 0.53 0.04 -0.55 8.34 8.71 1n88A9 PHE 47 HA -0.04 0.05 0.49 -0.75 4.62 4.37 1n88A9 PHE 47 HB2 -0.08 0.18 0.02 -0.04 3.15 3.24 1n88A9 PHE 47 HB3 -0.09 -0.11 0.06 -0.04 3.06 2.89 1n88A9 PHE 47 HD2 -0.12 -0.01 0.10 -0.04 7.28 7.20 1n88A9 PHE 47 HE2 -0.15 -0.01 -0.06 -0.04 7.38 7.13 1n88A9 PHE 47 HZ 0.11 0.05 -0.06 -0.04 7.32 7.38 1n88A9 LYS 48 H 0.06 0.10 -1.10 -0.55 8.42 6.92 1n88A9 LYS 48 HA 0.03 0.18 0.40 -0.75 4.32 4.18 1n88A9 LYS 48 HB2 0.01 -0.10 0.17 -0.04 1.87 1.91 1n88A9 LYS 48 HB3 -0.00 0.10 -0.05 -0.04 1.79 1.80 1n88A9 LYS 48 HG2 0.00 -0.06 -0.71 -0.04 1.46 0.65 1n88A9 LYS 48 HG3 0.03 0.07 0.01 -0.04 1.46 1.53 1n88A9 LYS 48 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 1n88A9 LYS 48 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1n88A9 LYS 48 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 1n88A9 LYS 48 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1n88A9 VAL 49 H 0.08 0.06 -0.45 -0.55 8.24 7.38 1n88A9 VAL 49 HA 0.04 0.20 0.82 -0.75 4.13 4.43 1n88A9 VAL 49 HB 0.09 0.12 -0.20 -0.04 2.12 2.09 1n88A9 VAL 49 HG13 0.01 -0.05 -0.35 -0.04 0.97 0.54 1n88A9 VAL 49 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 1n88A9 LYS 50 H 0.03 0.13 0.02 -0.55 8.42 8.04 1n88A9 LYS 50 HA 0.01 0.22 0.89 -0.75 4.32 4.69 1n88A9 LYS 50 HB2 0.02 0.04 -0.06 -0.04 1.87 1.82 1n88A9 LYS 50 HB3 0.02 -0.12 0.16 -0.04 1.79 1.81 1n88A9 LYS 50 HG2 0.01 0.06 0.00 -0.04 1.46 1.49 1n88A9 LYS 50 HG3 0.01 0.02 -0.04 -0.04 1.46 1.40 1n88A9 LYS 50 HD2 0.01 -0.12 -0.09 -0.04 1.69 1.45 1n88A9 LYS 50 HD3 0.00 0.10 -0.48 -0.04 1.68 1.26 1n88A9 LYS 50 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1n88A9 LYS 50 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 1n88A9 VAL 51 H 0.01 0.20 0.00 -0.55 8.24 7.90 1n88A9 VAL 51 HA 0.00 0.20 0.51 -0.75 4.13 4.09 1n88A9 VAL 51 HB -0.00 0.01 0.14 -0.04 2.12 2.23 1n88A9 VAL 51 HG13 -0.02 0.00 -0.12 -0.04 0.97 0.79 1n88A9 VAL 51 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.75 1n88A9 VAL 52 H -0.01 1.01 0.54 -0.55 8.24 9.23 1n88A9 VAL 52 HA -0.01 0.13 0.70 -0.75 4.13 4.20 1n88A9 VAL 52 HB -0.00 -0.08 -0.09 -0.04 2.12 1.90 1n88A9 VAL 52 HG13 -0.02 0.02 -0.66 -0.04 0.97 0.28 1n88A9 VAL 52 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 1n88A9 LYS 53 H -0.02 0.19 -0.05 -0.55 8.42 7.99 1n88A9 LYS 53 HA -0.02 0.02 0.37 -0.75 4.32 3.94 1n88A9 LYS 53 HB2 -0.03 -0.06 -0.61 -0.04 1.87 1.14 1n88A9 LYS 53 HB3 -0.03 -0.04 -0.08 -0.04 1.79 1.59 1n88A9 LYS 53 HG2 -0.02 -0.08 0.19 -0.04 1.46 1.51 1n88A9 LYS 53 HG3 -0.02 0.18 0.14 -0.04 1.46 1.72 1n88A9 LYS 53 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.59 1n88A9 LYS 53 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 1n88A9 LYS 53 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1n88A9 LYS 53 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1n88A9 VAL 54 H -0.02 0.18 0.10 -0.55 8.24 7.95 1n88A9 VAL 54 HA -0.03 0.34 1.16 -0.75 4.13 4.85 1n88A9 VAL 54 HB -0.02 -0.01 0.10 -0.04 2.12 2.15 1n88A9 VAL 54 HG13 -0.01 -0.04 -0.09 -0.04 0.97 0.78 1n88A9 VAL 54 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.64 1n88A9 ASN 55 H -0.04 1.15 0.37 -0.55 8.53 9.47 1n88A9 ASN 55 HA -0.03 0.14 1.01 -0.75 4.76 5.13 1n88A9 ASN 55 HB2 -0.04 -0.01 0.13 -0.04 2.88 2.93 1n88A9 ASN 55 HB3 -0.03 0.03 -0.00 -0.04 2.79 2.74 1n88A9 ASN 55 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 1n88A9 ASN 55 HD22 -0.02 -0.00 -0.08 -0.04 7.74 7.59 1n88A9 THR 56 H -0.03 0.17 0.17 -0.55 8.28 8.04 1n88A9 THR 56 HA -0.05 0.11 1.13 -0.75 4.39 4.83 1n88A9 THR 56 HB -0.03 0.05 -0.01 -0.04 4.32 4.29 1n88A9 THR 56 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.04 1n88A9 LEU 57 H -0.07 0.50 0.35 -0.55 8.37 8.60 1n88A9 LEU 57 HA -0.02 0.16 0.84 -0.75 4.35 4.57 1n88A9 LEU 57 HB2 -0.01 0.06 0.00 -0.04 1.64 1.65 1n88A9 LEU 57 HB3 -0.03 0.05 -0.19 -0.04 1.64 1.44 1n88A9 LEU 57 HG -0.10 -0.13 0.03 -0.04 1.64 1.40 1n88A9 LEU 57 HD13 -0.07 0.01 -0.13 -0.04 0.93 0.70 1n88A9 LEU 57 HD23 -0.08 -0.03 -0.21 -0.04 0.89 0.53 1n88A9 HIS 58 H 0.09 0.14 0.14 -0.55 8.41 8.24 1n88A9 HIS 58 HA -0.00 0.07 0.65 -0.75 4.63 4.59 1n88A9 HIS 58 HB2 -0.00 -0.05 0.16 -0.04 3.26 3.33 1n88A9 HIS 58 HB3 0.01 0.02 0.08 -0.04 3.20 3.26 1n88A9 HIS 58 HD2 0.03 0.11 -0.39 -0.04 6.97 6.68 1n88A9 HIS 58 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 1n88A9 VAL 59 H 0.16 0.88 0.65 -0.55 8.24 9.37 1n88A9 VAL 59 HA 0.04 0.13 0.89 -0.75 4.13 4.44 1n88A9 VAL 59 HB 0.16 -0.05 -0.14 -0.04 2.12 2.05 1n88A9 VAL 59 HG13 -0.18 -0.01 -0.29 -0.04 0.97 0.44 1n88A9 VAL 59 HG23 -0.11 -0.04 -0.19 -0.04 0.95 0.56 1n88A9 ARG 60 H 0.06 0.24 0.08 -0.55 8.46 8.29 1n88A9 ARG 60 HA 0.07 0.06 0.85 -0.75 4.34 4.57 1n88A9 ARG 60 HB2 -0.01 -0.04 0.14 -0.04 1.90 1.95 1n88A9 ARG 60 HB3 -0.00 0.00 -0.00 -0.04 1.80 1.75 1n88A9 ARG 60 HG2 -0.16 0.02 -0.02 -0.04 1.67 1.48 1n88A9 ARG 60 HG3 -0.10 -0.02 -0.03 -0.04 1.67 1.48 1n88A9 ARG 60 HD2 -0.20 0.07 -0.70 -0.04 3.22 2.34 1n88A9 ARG 60 HD3 -0.07 -0.01 -0.30 -0.04 3.22 2.80 1n88A9 GLY 61 H 0.08 0.09 0.04 -0.55 8.43 8.10 1n88A9 GLY 61 HA2 0.03 -0.10 0.40 -0.51 4.01 3.83 1n88A9 GLY 61 HA3 0.07 0.13 0.32 -0.51 4.01 4.02 1n88A9 LYS 62 H 0.04 -0.10 0.06 -0.55 8.42 7.86 1n88A9 LYS 62 HA 0.07 0.19 0.47 -0.75 4.32 4.31 1n88A9 LYS 62 HB2 0.19 0.11 -0.63 -0.04 1.87 1.49 1n88A9 LYS 62 HB3 0.15 -0.10 -0.06 -0.04 1.79 1.74 1n88A9 LYS 62 HG2 0.12 -0.05 -0.10 -0.04 1.46 1.39 1n88A9 LYS 62 HG3 0.08 0.01 0.03 -0.04 1.46 1.53 1n88A9 LYS 62 HD2 0.11 0.18 -0.02 -0.04 1.69 1.92 1n88A9 LYS 62 HD3 0.09 -0.06 -0.07 -0.04 1.68 1.60 1n88A9 LYS 62 HE2 0.05 -0.01 0.05 -0.04 2.99 3.04 1n88A9 LYS 62 HE3 0.05 0.04 0.02 -0.04 2.99 3.05 1n88A9 LYS 63 H 0.03 0.01 0.15 -0.55 8.42 8.06 1n88A9 LYS 63 HA 0.02 0.26 0.85 -0.75 4.32 4.69 1n88A9 LYS 63 HB2 -0.01 -0.09 0.18 -0.04 1.87 1.92 1n88A9 LYS 63 HB3 -0.01 0.10 0.01 -0.04 1.79 1.86 1n88A9 LYS 63 HG2 0.04 0.03 -0.20 -0.04 1.46 1.29 1n88A9 LYS 63 HG3 0.05 0.02 -0.02 -0.04 1.46 1.47 1n88A9 LYS 63 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 1n88A9 LYS 63 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 1n88A9 LYS 63 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1n88A9 LYS 63 HE3 0.04 0.04 0.02 -0.04 2.99 3.05 1n88A9 LYS 64 H -0.04 0.02 0.15 -0.55 8.42 7.99 1n88A9 LYS 64 HA -0.04 0.10 0.31 -0.75 4.32 3.94 1n88A9 LYS 64 HB2 -0.07 -0.07 0.19 -0.04 1.87 1.88 1n88A9 LYS 64 HB3 -0.05 -0.02 0.03 -0.04 1.79 1.71 1n88A9 LYS 64 HG2 -0.05 0.08 0.10 -0.04 1.46 1.55 1n88A9 LYS 64 HG3 -0.07 -0.01 0.07 -0.04 1.46 1.41 1n88A9 LYS 64 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 1n88A9 LYS 64 HD3 -0.07 -0.03 -0.08 -0.04 1.68 1.46 1n88A9 LYS 64 HE2 -0.05 0.00 0.04 -0.04 2.99 2.94 1n88A9 LYS 64 HE3 -0.06 -0.02 0.04 -0.04 2.99 2.90 1n88A9 ARG 65 H -0.02 -0.25 -0.67 -0.55 8.46 6.97 1n88A9 ARG 65 HA -0.09 -0.05 0.15 -0.75 4.34 3.60 1n88A9 ARG 65 HB2 0.02 -0.05 -0.20 -0.04 1.90 1.63 1n88A9 ARG 65 HB3 0.02 0.18 -0.18 -0.04 1.80 1.77 1n88A9 ARG 65 HG2 -0.03 -0.03 -0.15 -0.04 1.67 1.41 1n88A9 ARG 65 HG3 0.04 -0.24 -0.16 -0.04 1.67 1.27 1n88A9 ARG 65 HD2 0.22 0.03 -0.12 -0.04 3.22 3.31 1n88A9 ARG 65 HD3 0.28 -0.01 -0.18 -0.04 3.22 3.27 1n88A9 LEU 66 H -0.00 0.00 -0.21 -0.55 8.37 7.61 1n88A9 LEU 66 HA -0.00 -0.16 0.38 -0.75 4.35 3.81 1n88A9 LEU 66 HB2 -0.03 0.17 -0.70 -0.04 1.64 1.04 1n88A9 LEU 66 HB3 -0.02 0.02 0.07 -0.04 1.64 1.66 1n88A9 LEU 66 HG -0.02 -0.04 -0.03 -0.04 1.64 1.52 1n88A9 LEU 66 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 1n88A9 LEU 66 HD23 -0.01 0.04 -0.00 -0.04 0.89 0.87 1n88A9 GLY 67 H 0.00 -0.04 0.09 -0.55 8.43 7.94 1n88A9 GLY 67 HA2 0.01 -0.08 0.31 -0.51 4.01 3.74 1n88A9 GLY 67 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 1n88A9 ARG 68 H 0.02 -0.02 0.11 -0.55 8.46 8.01 1n88A9 ARG 68 HA 0.05 -0.07 0.28 -0.75 4.34 3.85 1n88A9 ARG 68 HB2 0.02 -0.01 0.11 -0.04 1.90 1.98 1n88A9 ARG 68 HB3 0.06 0.07 0.04 -0.04 1.80 1.93 1n88A9 ARG 68 HG2 0.03 -0.02 0.08 -0.04 1.67 1.72 1n88A9 ARG 68 HG3 0.02 -0.02 0.08 -0.04 1.67 1.71 1n88A9 ARG 68 HD2 0.03 0.00 0.03 -0.04 3.22 3.24 1n88A9 ARG 68 HD3 0.05 0.03 0.06 -0.04 3.22 3.31 1n88A9 TYR 69 H 0.17 -0.03 0.11 -0.55 8.29 7.99 1n88A9 TYR 69 HA -0.00 -0.04 0.31 -0.75 4.56 4.08 1n88A9 TYR 69 HB2 -0.00 -0.02 0.14 -0.04 3.06 3.13 1n88A9 TYR 69 HB3 -0.00 -0.01 0.10 -0.04 2.98 3.03 1n88A9 TYR 69 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.07 1n88A9 TYR 69 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.68 1n88A9 LEU 70 H -0.47 -0.03 0.12 -0.55 8.37 7.44 1n88A9 LEU 70 HA -0.26 0.02 0.53 -0.75 4.35 3.88 1n88A9 LEU 70 HB2 -0.10 0.44 -0.20 -0.04 1.64 1.74 1n88A9 LEU 70 HB3 -0.11 -0.03 0.28 -0.04 1.64 1.73 1n88A9 LEU 70 HG -0.07 0.10 0.18 -0.04 1.64 1.81 1n88A9 LEU 70 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.78 1n88A9 LEU 70 HD23 -0.06 -0.05 0.07 -0.04 0.89 0.81 1n88A9 GLY 71 H -1.04 0.13 0.11 -0.55 8.43 7.08 1n88A9 GLY 71 HA2 -0.19 0.12 0.41 -0.51 4.01 3.84 1n88A9 GLY 71 HA3 -0.20 0.00 0.34 -0.51 4.01 3.64 1n88A9 LYS 72 H -0.07 0.18 0.15 -0.55 8.42 8.12 1n88A9 LYS 72 HA 0.14 0.20 0.91 -0.75 4.32 4.81 1n88A9 LYS 72 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.83 1n88A9 LYS 72 HB3 0.02 0.02 -0.10 -0.04 1.79 1.69 1n88A9 LYS 72 HG2 0.07 0.08 0.01 -0.04 1.46 1.58 1n88A9 LYS 72 HG3 -0.00 -0.00 -0.19 -0.04 1.46 1.22 1n88A9 LYS 72 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 1n88A9 LYS 72 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1n88A9 LYS 72 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 1n88A9 LYS 72 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 1n88A9 ARG 73 H 0.13 0.19 0.06 -0.55 8.46 8.29 1n88A9 ARG 73 HA 0.06 0.08 0.76 -0.75 4.34 4.48 1n88A9 ARG 73 HB2 0.06 -0.03 0.17 -0.04 1.90 2.06 1n88A9 ARG 73 HB3 0.03 0.09 0.03 -0.04 1.80 1.90 1n88A9 ARG 73 HG2 0.11 -0.00 -0.33 -0.04 1.67 1.41 1n88A9 ARG 73 HG3 0.30 -0.10 -0.25 -0.04 1.67 1.58 1n88A9 ARG 73 HD2 0.00 -0.04 0.00 -0.04 3.22 3.15 1n88A9 ARG 73 HD3 0.06 0.31 0.04 -0.04 3.22 3.58 1n88A9 PRO 74 HA 0.00 0.12 0.38 -0.51 4.44 4.43 1n88A9 PRO 74 HB2 -0.00 -0.02 0.08 -0.04 2.28 2.29 1n88A9 PRO 74 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1n88A9 PRO 74 HG2 0.01 0.00 -0.01 -0.04 2.03 1.99 1n88A9 PRO 74 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1n88A9 PRO 74 HD2 0.02 -0.08 0.25 -0.04 3.68 3.84 1n88A9 PRO 74 HD3 0.00 0.31 0.00 -0.04 3.65 3.93 1n88A9 ASP 75 H 0.00 0.14 0.08 -0.55 8.40 8.07 1n88A9 ASP 75 HA -0.14 0.22 0.87 -0.75 4.63 4.82 1n88A9 ASP 75 HB2 0.01 -0.05 0.13 -0.04 2.71 2.76 1n88A9 ASP 75 HB3 0.09 0.01 0.23 -0.04 2.70 2.99 1n88A9 ARG 76 H 0.03 0.43 0.09 -0.55 8.46 8.45 1n88A9 ARG 76 HA 0.15 0.17 0.97 -0.75 4.34 4.88 1n88A9 ARG 76 HB2 0.15 -0.05 -0.06 -0.04 1.90 1.89 1n88A9 ARG 76 HB3 0.29 0.15 0.12 -0.04 1.80 2.32 1n88A9 ARG 76 HG2 0.71 -0.08 -0.07 -0.04 1.67 2.18 1n88A9 ARG 76 HG3 0.61 -0.03 -0.33 -0.04 1.67 1.89 1n88A9 ARG 76 HD2 0.31 0.25 0.21 -0.04 3.22 3.94 1n88A9 ARG 76 HD3 0.18 0.01 0.17 -0.04 3.22 3.54 1n88A9 LYS 77 H 0.18 0.36 0.21 -0.55 8.42 8.62 1n88A9 LYS 77 HA 0.15 0.06 1.19 -0.75 4.32 4.97 1n88A9 LYS 77 HB2 -0.00 0.03 -0.17 -0.04 1.87 1.68 1n88A9 LYS 77 HB3 0.08 -0.06 -0.15 -0.04 1.79 1.62 1n88A9 LYS 77 HG2 0.09 0.08 -0.26 -0.04 1.46 1.32 1n88A9 LYS 77 HG3 0.04 -0.03 -0.26 -0.04 1.46 1.17 1n88A9 LYS 77 HD2 -0.03 -0.08 -0.06 -0.04 1.69 1.48 1n88A9 LYS 77 HD3 0.03 0.08 0.10 -0.04 1.68 1.86 1n88A9 LYS 77 HE2 -0.01 0.16 -0.17 -0.04 2.99 2.93 1n88A9 LYS 77 HE3 -0.01 0.05 -0.30 -0.04 2.99 2.68 1n88A9 LYS 78 H -0.11 0.80 0.40 -0.55 8.42 8.96 1n88A9 LYS 78 HA -0.31 0.39 1.00 -0.75 4.32 4.64 1n88A9 LYS 78 HB2 -0.34 0.02 0.09 -0.04 1.87 1.60 1n88A9 LYS 78 HB3 -0.34 -0.06 -0.07 -0.04 1.79 1.27 1n88A9 LYS 78 HG2 -1.36 0.14 -0.25 -0.04 1.46 -0.05 1n88A9 LYS 78 HG3 -1.60 -0.05 -0.20 -0.04 1.46 -0.43 1n88A9 LYS 78 HD2 -0.47 -0.01 -0.15 -0.04 1.69 1.01 1n88A9 LYS 78 HD3 -0.86 -0.00 -0.24 -0.04 1.68 0.54 1n88A9 LYS 78 HE2 -0.50 -0.03 -0.17 -0.04 2.99 2.25 1n88A9 LYS 78 HE3 -1.12 0.00 -0.17 -0.04 2.99 1.66 1n88A9 ALA 79 H -0.07 0.65 0.37 -0.55 8.40 8.81 1n88A9 ALA 79 HA -0.03 0.11 0.82 -0.75 4.34 4.49 1n88A9 ALA 79 HB3 0.03 0.01 -0.07 -0.04 1.41 1.34 1n88A9 ILE 80 H -0.03 0.85 -0.02 -0.55 8.25 8.49 1n88A9 ILE 80 HA -0.02 0.13 -0.10 -0.75 4.18 3.44 1n88A9 ILE 80 HB -0.04 -0.01 0.31 -0.04 1.89 2.10 1n88A9 ILE 80 HG12 -0.05 -0.13 -0.20 -0.04 1.49 1.07 1n88A9 ILE 80 HG13 -0.06 0.17 0.04 -0.04 1.21 1.32 1n88A9 ILE 80 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 1n88A9 ILE 80 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 1n88A9 VAL 81 H 0.01 0.68 0.31 -0.55 8.24 8.70 1n88A9 VAL 81 HA -0.03 0.09 0.85 -0.75 4.13 4.28 1n88A9 VAL 81 HB 0.05 0.00 0.15 -0.04 2.12 2.28 1n88A9 VAL 81 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.77 1n88A9 VAL 81 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.71 1n88A9 GLN 82 H -0.05 0.64 0.30 -0.55 8.47 8.82 1n88A9 GLN 82 HA -0.18 0.39 0.55 -0.75 4.36 4.36 1n88A9 GLN 82 HB2 -0.10 -0.07 -0.11 -0.04 2.15 1.83 1n88A9 GLN 82 HB3 -0.05 0.02 0.13 -0.04 2.02 2.07 1n88A9 GLN 82 HG2 -0.05 -0.06 -0.23 -0.04 2.40 2.02 1n88A9 GLN 82 HG3 -0.06 0.21 -0.23 -0.04 2.39 2.27 1n88A9 GLN 82 HE21 -0.06 -0.04 -0.08 -0.04 6.97 6.75 1n88A9 GLN 82 HE22 -0.05 -0.04 -0.10 -0.04 7.69 7.46 1n88A9 VAL 83 H -0.05 0.30 0.21 -0.55 8.24 8.15 1n88A9 VAL 83 HA 0.01 0.12 1.28 -0.75 4.13 4.79 1n88A9 VAL 83 HB 0.04 0.00 0.12 -0.04 2.12 2.24 1n88A9 VAL 83 HG13 0.15 0.02 -0.18 -0.04 0.97 0.92 1n88A9 VAL 83 HG23 0.06 0.07 -0.16 -0.04 0.95 0.89 1n88A9 ALA 84 H 0.01 0.23 0.17 -0.55 8.40 8.27 1n88A9 ALA 84 HA -0.00 0.06 0.42 -0.75 4.34 4.07 1n88A9 ALA 84 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1n88A9 PRO 85 HA 0.01 0.14 0.53 -0.51 4.44 4.61 1n88A9 PRO 85 HB2 0.01 0.02 0.02 -0.04 2.28 2.29 1n88A9 PRO 85 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 1n88A9 PRO 85 HG2 0.01 0.02 0.12 -0.04 2.03 2.14 1n88A9 PRO 85 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 1n88A9 PRO 85 HD2 0.00 0.07 0.24 -0.04 3.68 3.95 1n88A9 PRO 85 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 1n88A9 GLY 86 H 0.02 0.21 0.17 -0.55 8.43 8.28 1n88A9 GLY 86 HA2 0.02 -0.02 0.37 -0.51 4.01 3.86 1n88A9 GLY 86 HA3 0.02 0.18 0.82 -0.51 4.01 4.52 1n88A9 GLN 87 H 0.03 0.26 -0.33 -0.55 8.47 7.88 1n88A9 GLN 87 HA 0.03 0.20 0.84 -0.75 4.36 4.68 1n88A9 GLN 87 HB2 0.04 -0.12 0.08 -0.04 2.15 2.11 1n88A9 GLN 87 HB3 0.03 0.04 -0.06 -0.04 2.02 1.98 1n88A9 GLN 87 HG2 0.03 0.27 -0.08 -0.04 2.40 2.59 1n88A9 GLN 87 HG3 0.04 -0.14 -0.03 -0.04 2.39 2.21 1n88A9 GLN 87 HE21 0.02 -0.08 -0.04 -0.04 6.97 6.83 1n88A9 GLN 87 HE22 0.01 0.03 -0.09 -0.04 7.69 7.60 1n88A9 LYS 88 H 0.05 0.16 0.06 -0.55 8.42 8.13 1n88A9 LYS 88 HA 0.13 0.07 0.42 -0.75 4.32 4.19 1n88A9 LYS 88 HB2 0.11 -0.03 -0.08 -0.04 1.87 1.83 1n88A9 LYS 88 HB3 0.07 0.32 -0.02 -0.04 1.79 2.13 1n88A9 LYS 88 HG2 0.05 -0.10 -0.25 -0.04 1.46 1.12 1n88A9 LYS 88 HG3 0.06 -0.08 -0.01 -0.04 1.46 1.39 1n88A9 LYS 88 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.58 1n88A9 LYS 88 HD3 0.06 0.05 -0.14 -0.04 1.68 1.61 1n88A9 LYS 88 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.87 1n88A9 LYS 88 HE3 0.04 0.06 -0.37 -0.04 2.99 2.69 1n88A9 ILE 89 H 0.12 0.22 0.07 -0.55 8.25 8.12 1n88A9 ILE 89 HA -0.01 0.13 0.55 -0.75 4.18 4.09 1n88A9 ILE 89 HB -1.19 0.05 0.20 -0.04 1.89 0.91 1n88A9 ILE 89 HG12 -0.11 0.08 -0.00 -0.04 1.49 1.42 1n88A9 ILE 89 HG13 -0.20 0.01 0.02 -0.04 1.21 1.00 1n88A9 ILE 89 HG23 -0.20 -0.04 -0.04 -0.04 0.93 0.61 1n88A9 ILE 89 HD13 -0.94 0.01 -0.04 -0.04 0.88 -0.13 1n88A9 GLU 90 H 0.05 0.42 0.31 -0.55 8.60 8.83 1n88A9 GLU 90 HA 0.11 0.06 0.44 -0.75 4.29 4.14 1n88A9 GLU 90 HB2 0.07 0.00 0.08 -0.04 2.09 2.19 1n88A9 GLU 90 HB3 0.06 0.12 0.11 -0.04 1.99 2.24 1n88A9 GLU 90 HG2 0.05 0.04 0.15 -0.04 2.34 2.54 1n88A9 GLU 90 HG3 0.05 0.01 -0.23 -0.04 2.34 2.13 1n88A9 ALA 91 H 0.07 0.10 -0.31 -0.55 8.40 7.71 1n88A9 ALA 91 HA 0.08 0.10 0.32 -0.75 4.34 4.08 1n88A9 ALA 91 HB3 0.14 0.03 0.03 -0.04 1.41 1.56 1n88A9 LEU 92 H 0.11 0.21 -0.57 -0.55 8.37 7.57 1n88A9 LEU 92 HA 0.20 0.19 0.79 -0.75 4.35 4.77 1n88A9 LEU 92 HB2 0.46 0.06 -0.07 -0.04 1.64 2.04 1n88A9 LEU 92 HB3 0.31 0.00 0.02 -0.04 1.64 1.93 1n88A9 LEU 92 HG -0.11 0.10 -0.01 -0.04 1.64 1.58 1n88A9 LEU 92 HD13 -0.40 0.01 -0.03 -0.04 0.93 0.46 1n88A9 LEU 92 HD23 0.19 0.04 -0.35 -0.04 0.89 0.72 1n88A9 GLU 93 H 0.21 0.11 -0.07 -0.55 8.60 8.30 1n88A9 GLU 93 HA 0.36 0.04 0.38 -0.75 4.29 4.31 1n88A9 GLU 93 HB2 0.15 -0.01 0.24 -0.04 2.09 2.42 1n88A9 GLU 93 HB3 0.13 0.02 -0.01 -0.04 1.99 2.09 1n88A9 GLU 93 HG2 0.32 -0.02 -0.01 -0.04 2.34 2.59 1n88A9 GLU 93 HG3 0.18 0.00 -0.08 -0.04 2.34 2.39 1n88A9 GLY 94 H 0.14 0.32 -0.36 -0.55 8.43 7.98 1n88A9 GLY 94 HA2 0.05 0.15 0.71 -0.51 4.01 4.41 1n88A9 GLY 94 HA3 0.07 0.03 0.23 -0.51 4.01 3.82 1n88A9 LEU 95 H 0.19 0.11 -0.55 -0.55 8.37 7.57 1n88A9 LEU 95 HA 0.10 0.04 0.33 -0.75 4.35 4.06 1n88A9 LEU 95 HB2 0.22 0.00 0.22 -0.04 1.64 2.04 1n88A9 LEU 95 HB3 0.23 -0.08 -0.05 -0.04 1.64 1.71 1n88A9 LEU 95 HG 0.10 -0.04 0.08 -0.04 1.64 1.74 1n88A9 LEU 95 HD13 0.10 -0.02 0.05 -0.04 0.93 1.02 1n88A9 LEU 95 HD23 0.11 -0.05 0.00 -0.04 0.89 0.91 1n88A9 ILE 96 H 0.08 0.03 -0.95 -0.55 8.25 6.85 1n88A9 ILE 96 HA 0.01 0.03 0.20 -0.75 4.18 3.66 1n88A9 ILE 96 HB -0.11 0.10 -0.02 -0.04 1.89 1.83 1n88A9 ILE 96 HG12 -0.85 -0.07 -0.03 -0.04 1.49 0.50 1n88A9 ILE 96 HG13 -0.51 -0.06 -0.14 -0.04 1.21 0.47 1n88A9 ILE 96 HG23 -0.15 -0.02 0.00 -0.04 0.93 0.73 1n88A9 ILE 96 HD13 -0.28 0.07 -0.02 -0.04 0.88 0.61