============================================================================= 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 -4.291 -14.930 2.103 -99.200 -91.000 TYR 18 0.840 -13.734 7.203 0.504 -99.200 -91.000 PHE 21 1.000 -11.087 3.243 -2.531 -99.200 -91.000 TYR 26 0.840 -13.273 -1.599 -4.204 -99.200 -91.000 PHE 28 1.000 -8.299 -3.712 -0.648 -99.200 -91.000 TRP 29 1.040 -3.201 1.157 4.911 -99.200 -91.000 TRP6 29 1.020 -1.115 2.051 4.137 -99.200 -91.000 HIS 31 0.900 4.344 -7.924 6.578 -99.200 -91.000 PHE 47 1.000 -12.767 -5.965 0.674 -99.200 -91.000 HIS 58 0.900 7.732 -1.150 -0.026 -99.200 -91.000 TYR 69 0.840 15.429 14.044 14.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n88A19 MET 1 HA -0.06 -0.06 0.14 -0.75 4.52 3.78 1n88A19 MET 1 HB2 -0.04 0.01 -0.36 -0.04 2.15 1.72 1n88A19 MET 1 HB3 -0.02 0.02 -0.08 -0.04 2.03 1.91 1n88A19 MET 1 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.56 1n88A19 MET 1 HG3 -0.00 0.02 -0.24 -0.04 2.56 2.30 1n88A19 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1n88A19 LYS 2 H -0.10 0.11 0.02 -0.55 8.42 7.90 1n88A19 LYS 2 HA -0.06 0.01 0.32 -0.75 4.32 3.84 1n88A19 LYS 2 HB2 -0.14 -0.29 0.13 -0.04 1.87 1.53 1n88A19 LYS 2 HB3 -0.07 0.20 -0.00 -0.04 1.79 1.88 1n88A19 LYS 2 HG2 -0.15 -0.04 0.06 -0.04 1.46 1.29 1n88A19 LYS 2 HG3 -0.08 0.06 -0.04 -0.04 1.46 1.36 1n88A19 LYS 2 HD2 -0.05 0.02 0.02 -0.04 1.69 1.64 1n88A19 LYS 2 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.53 1n88A19 LYS 2 HE2 -0.10 -0.00 -0.01 -0.04 2.99 2.83 1n88A19 LYS 2 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1n88A19 THR 3 H -0.06 0.11 0.27 -0.55 8.28 8.06 1n88A19 THR 3 HA -0.04 0.05 0.40 -0.75 4.39 4.05 1n88A19 THR 3 HB -0.09 -0.03 0.02 -0.04 4.32 4.18 1n88A19 THR 3 HG23 -0.08 -0.00 -0.05 -0.04 1.22 1.05 1n88A19 ALA 4 H -0.12 0.13 -0.15 -0.55 8.40 7.70 1n88A19 ALA 4 HA 0.05 -0.01 0.39 -0.75 4.34 4.01 1n88A19 ALA 4 HB3 -0.31 0.05 0.11 -0.04 1.41 1.22 1n88A19 TYR 5 H 0.20 0.35 0.46 -0.55 8.29 8.75 1n88A19 TYR 5 HA -0.02 0.02 0.23 -0.75 4.56 4.04 1n88A19 TYR 5 HB2 -0.01 -0.02 0.13 -0.04 3.06 3.12 1n88A19 TYR 5 HB3 -0.01 -0.01 0.08 -0.04 2.98 2.99 1n88A19 TYR 5 HD2 -0.01 0.01 -0.09 -0.04 7.15 7.02 1n88A19 TYR 5 HE2 0.00 -0.07 -0.12 -0.04 6.85 6.62 1n88A19 ASP 6 H -0.11 0.35 -1.16 -0.55 8.40 6.93 1n88A19 ASP 6 HA -0.13 -0.27 0.25 -0.75 4.63 3.72 1n88A19 ASP 6 HB2 -0.08 -0.11 -0.08 -0.04 2.71 2.40 1n88A19 ASP 6 HB3 -0.04 0.30 -0.27 -0.04 2.70 2.65 1n88A19 VAL 7 H -0.30 0.39 -0.03 -0.55 8.24 7.76 1n88A19 VAL 7 HA -0.12 0.03 0.83 -0.75 4.13 4.11 1n88A19 VAL 7 HB -0.51 -0.08 0.18 -0.04 2.12 1.67 1n88A19 VAL 7 HG13 -0.08 -0.02 0.01 -0.04 0.97 0.84 1n88A19 VAL 7 HG23 -1.37 -0.05 -0.58 -0.04 0.95 -1.09 1n88A19 ILE 8 H -0.12 0.05 0.12 -0.55 8.25 7.75 1n88A19 ILE 8 HA 0.07 0.05 0.24 -0.75 4.18 3.78 1n88A19 ILE 8 HB -0.12 -0.02 0.01 -0.04 1.89 1.72 1n88A19 ILE 8 HG12 0.22 0.03 -0.03 -0.04 1.49 1.68 1n88A19 ILE 8 HG13 0.06 -0.05 0.05 -0.04 1.21 1.23 1n88A19 ILE 8 HG23 -0.22 -0.03 -0.08 -0.04 0.93 0.56 1n88A19 ILE 8 HD13 0.03 -0.04 0.16 -0.04 0.88 0.98 1n88A19 LEU 9 H 0.06 0.04 0.08 -0.55 8.37 8.00 1n88A19 LEU 9 HA -0.07 0.11 0.79 -0.75 4.35 4.42 1n88A19 LEU 9 HB2 0.13 0.17 0.25 -0.04 1.64 2.15 1n88A19 LEU 9 HB3 0.05 -0.04 0.18 -0.04 1.64 1.79 1n88A19 LEU 9 HG -0.02 0.35 -0.43 -0.04 1.64 1.50 1n88A19 LEU 9 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1n88A19 LEU 9 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1n88A19 ALA 10 H 0.17 0.15 0.24 -0.55 8.40 8.41 1n88A19 ALA 10 HA 0.08 0.23 0.92 -0.75 4.34 4.82 1n88A19 ALA 10 HB3 0.15 0.00 0.08 -0.04 1.41 1.60 1n88A19 PRO 11 HA 0.39 0.21 0.66 -0.51 4.44 5.18 1n88A19 PRO 11 HB2 0.26 0.03 0.01 -0.04 2.28 2.54 1n88A19 PRO 11 HB3 0.54 0.04 0.10 -0.04 2.02 2.65 1n88A19 PRO 11 HG2 0.22 0.03 -0.00 -0.04 2.03 2.23 1n88A19 PRO 11 HG3 0.28 0.01 0.01 -0.04 2.03 2.29 1n88A19 PRO 11 HD2 0.15 0.09 0.23 -0.04 3.68 4.11 1n88A19 PRO 11 HD3 0.15 0.20 0.21 -0.04 3.65 4.18 1n88A19 VAL 12 H 0.07 0.24 0.09 -0.55 8.24 8.09 1n88A19 VAL 12 HA 0.27 0.16 0.69 -0.75 4.13 4.50 1n88A19 VAL 12 HB 0.16 0.01 -0.07 -0.04 2.12 2.18 1n88A19 VAL 12 HG13 -0.68 0.01 -0.24 -0.04 0.97 0.02 1n88A19 VAL 12 HG23 -0.10 -0.02 -0.13 -0.04 0.95 0.66 1n88A19 LEU 13 H 0.11 0.19 0.09 -0.55 8.37 8.22 1n88A19 LEU 13 HA -0.37 0.12 0.79 -0.75 4.35 4.14 1n88A19 LEU 13 HB2 0.10 -0.01 0.18 -0.04 1.64 1.86 1n88A19 LEU 13 HB3 0.15 0.02 -0.01 -0.04 1.64 1.76 1n88A19 LEU 13 HG 0.18 0.09 -0.05 -0.04 1.64 1.81 1n88A19 LEU 13 HD13 -0.09 0.00 -0.17 -0.04 0.93 0.63 1n88A19 LEU 13 HD23 0.14 -0.03 -0.24 -0.04 0.89 0.71 1n88A19 SER 14 H -0.44 0.22 0.13 -0.55 8.46 7.83 1n88A19 SER 14 HA 0.03 0.15 0.51 -0.75 4.49 4.42 1n88A19 SER 14 HB2 -0.09 -0.01 -0.32 -0.04 3.95 3.49 1n88A19 SER 14 HB3 -0.04 -0.10 -0.04 -0.04 3.93 3.71 1n88A19 GLU 15 H 0.03 0.28 0.14 -0.55 8.60 8.50 1n88A19 GLU 15 HA 0.04 0.06 0.41 -0.75 4.29 4.04 1n88A19 GLU 15 HB2 -0.00 -0.03 0.17 -0.04 2.09 2.19 1n88A19 GLU 15 HB3 -0.01 0.09 0.01 -0.04 1.99 2.04 1n88A19 GLU 15 HG2 0.03 0.00 0.10 -0.04 2.34 2.43 1n88A19 GLU 15 HG3 0.02 0.04 0.10 -0.04 2.34 2.46 1n88A19 LYS 16 H -0.06 0.10 -0.26 -0.55 8.42 7.65 1n88A19 LYS 16 HA -0.08 0.09 0.28 -0.75 4.32 3.85 1n88A19 LYS 16 HB2 -0.06 -0.07 0.02 -0.04 1.87 1.71 1n88A19 LYS 16 HB3 -0.09 0.06 -0.13 -0.04 1.79 1.59 1n88A19 LYS 16 HG2 -0.05 0.05 0.03 -0.04 1.46 1.45 1n88A19 LYS 16 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1n88A19 LYS 16 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.57 1n88A19 LYS 16 HD3 -0.04 0.03 -0.04 -0.04 1.68 1.59 1n88A19 LYS 16 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1n88A19 LYS 16 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1n88A19 ALA 17 H -0.25 0.58 -0.65 -0.55 8.40 7.53 1n88A19 ALA 17 HA -0.42 0.16 0.83 -0.75 4.34 4.15 1n88A19 ALA 17 HB3 -0.56 -0.03 0.07 -0.04 1.41 0.86 1n88A19 TYR 18 H -0.49 0.56 0.20 -0.55 8.29 8.01 1n88A19 TYR 18 HA -0.61 0.10 0.42 -0.75 4.56 3.72 1n88A19 TYR 18 HB2 -0.19 -0.07 0.06 -0.04 3.06 2.81 1n88A19 TYR 18 HB3 -0.12 0.07 -0.01 -0.04 2.98 2.88 1n88A19 TYR 18 HD2 0.01 -0.05 -0.06 -0.04 7.15 7.00 1n88A19 TYR 18 HE2 0.14 0.23 -0.05 -0.04 6.85 7.13 1n88A19 ALA 19 H -0.07 0.41 0.04 -0.55 8.40 8.23 1n88A19 ALA 19 HA -0.02 0.05 0.35 -0.75 4.34 3.97 1n88A19 ALA 19 HB3 -0.04 0.00 0.04 -0.04 1.41 1.37 1n88A19 GLY 20 H -0.24 0.10 -1.21 -0.55 8.43 6.54 1n88A19 GLY 20 HA2 -0.06 0.10 0.64 -0.51 4.01 4.18 1n88A19 GLY 20 HA3 -0.10 0.07 0.28 -0.51 4.01 3.75 1n88A19 PHE 21 H -0.22 0.96 0.28 -0.55 8.34 8.81 1n88A19 PHE 21 HA -0.41 0.28 0.49 -0.75 4.62 4.22 1n88A19 PHE 21 HB2 0.04 0.15 0.19 -0.04 3.15 3.48 1n88A19 PHE 21 HB3 -0.09 -0.09 0.03 -0.04 3.06 2.88 1n88A19 PHE 21 HD2 -0.06 -0.03 -0.01 -0.04 7.28 7.15 1n88A19 PHE 21 HE2 -0.24 -0.07 0.02 -0.04 7.38 7.05 1n88A19 PHE 21 HZ -0.17 0.06 0.12 -0.04 7.32 7.29 1n88A19 ALA 22 H 0.05 0.25 -0.96 -0.55 8.40 7.20 1n88A19 ALA 22 HA 0.04 -0.03 0.28 -0.75 4.34 3.88 1n88A19 ALA 22 HB3 0.00 0.05 -0.02 -0.04 1.41 1.40 1n88A19 GLU 23 H -0.04 0.63 -0.59 -0.55 8.60 8.06 1n88A19 GLU 23 HA -0.03 0.15 0.80 -0.75 4.29 4.45 1n88A19 GLU 23 HB2 -0.05 -0.05 0.15 -0.04 2.09 2.11 1n88A19 GLU 23 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1n88A19 GLU 23 HG2 -0.08 0.04 0.03 -0.04 2.34 2.30 1n88A19 GLU 23 HG3 -0.07 -0.11 -0.04 -0.04 2.34 2.08 1n88A19 GLY 24 H -0.13 1.17 0.02 -0.55 8.43 8.95 1n88A19 GLY 24 HA2 -0.22 -0.03 0.34 -0.51 4.01 3.59 1n88A19 GLY 24 HA3 -0.09 0.10 0.69 -0.51 4.01 4.20 1n88A19 LYS 25 H -0.29 0.11 -0.22 -0.55 8.42 7.45 1n88A19 LYS 25 HA -0.31 0.14 0.32 -0.75 4.32 3.72 1n88A19 LYS 25 HB2 -0.12 0.08 -0.15 -0.04 1.87 1.64 1n88A19 LYS 25 HB3 -0.14 -0.07 -0.21 -0.04 1.79 1.33 1n88A19 LYS 25 HG2 -0.09 -0.01 -0.13 -0.04 1.46 1.19 1n88A19 LYS 25 HG3 -0.12 -0.03 -0.23 -0.04 1.46 1.04 1n88A19 LYS 25 HD2 -0.13 0.01 -0.46 -0.04 1.69 1.08 1n88A19 LYS 25 HD3 -0.13 -0.06 -0.41 -0.04 1.68 1.04 1n88A19 LYS 25 HE2 -0.06 0.12 -0.04 -0.04 2.99 2.97 1n88A19 LYS 25 HE3 -0.06 -0.04 -0.07 -0.04 2.99 2.78 1n88A19 TYR 26 H -0.37 0.30 0.18 -0.55 8.29 7.85 1n88A19 TYR 26 HA -1.22 0.14 0.98 -0.75 4.56 3.71 1n88A19 TYR 26 HB2 -0.50 -0.02 0.25 -0.04 3.06 2.75 1n88A19 TYR 26 HB3 -0.46 -0.00 0.03 -0.04 2.98 2.51 1n88A19 TYR 26 HD2 -0.59 0.11 0.03 -0.04 7.15 6.65 1n88A19 TYR 26 HE2 -0.18 -0.08 0.01 -0.04 6.85 6.56 1n88A19 THR 27 H -0.18 0.15 0.12 -0.55 8.28 7.81 1n88A19 THR 27 HA -0.45 0.15 0.21 -0.75 4.39 3.55 1n88A19 THR 27 HB -0.05 -0.08 0.11 -0.04 4.32 4.26 1n88A19 THR 27 HG23 -0.30 0.00 -0.11 -0.04 1.22 0.78 1n88A19 PHE 28 H -0.30 0.11 0.41 -0.55 8.34 8.01 1n88A19 PHE 28 HA -0.06 0.20 0.80 -0.75 4.62 4.81 1n88A19 PHE 28 HB2 -0.01 -0.07 0.05 -0.04 3.15 3.07 1n88A19 PHE 28 HB3 0.05 -0.12 -0.05 -0.04 3.06 2.90 1n88A19 PHE 28 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.15 1n88A19 PHE 28 HE2 -0.08 -0.06 -0.08 -0.04 7.38 7.13 1n88A19 PHE 28 HZ -0.60 -0.03 -0.02 -0.04 7.32 6.63 1n88A19 TRP 29 H 0.33 0.25 0.12 -0.55 7.97 8.12 1n88A19 TRP 29 HA 0.10 0.19 0.90 -0.75 4.62 5.06 1n88A19 TRP 29 HB2 0.08 0.03 0.28 -0.04 3.23 3.58 1n88A19 TRP 29 HB3 0.07 0.01 0.04 -0.04 3.23 3.31 1n88A19 TRP 29 HD1 0.08 0.19 -0.13 -0.04 7.22 7.32 1n88A19 TRP 29 HE1 0.05 -0.05 -0.12 -0.04 10.20 10.04 1n88A19 TRP 29 HE3 0.07 0.07 -0.04 -0.04 7.59 7.66 1n88A19 TRP 29 HZ2 0.03 -0.03 -0.11 -0.04 7.44 7.28 1n88A19 TRP 29 HZ3 0.05 0.04 -0.26 -0.04 7.13 6.92 1n88A19 TRP 29 HH2 0.03 0.01 -0.17 -0.04 7.19 7.01 1n88A19 VAL 30 H 0.35 0.60 0.30 -0.55 8.24 8.94 1n88A19 VAL 30 HA 0.17 0.23 0.63 -0.75 4.13 4.41 1n88A19 VAL 30 HB 0.13 -0.06 -0.45 -0.04 2.12 1.71 1n88A19 VAL 30 HG13 0.12 0.01 -0.26 -0.04 0.97 0.79 1n88A19 VAL 30 HG23 0.08 0.05 -0.14 -0.04 0.95 0.90 1n88A19 HIS 31 H 0.18 0.18 0.08 -0.55 8.41 8.31 1n88A19 HIS 31 HA 0.07 0.11 0.43 -0.75 4.63 4.49 1n88A19 HIS 31 HB2 0.02 0.09 0.17 -0.04 3.26 3.50 1n88A19 HIS 31 HB3 0.02 -0.11 -0.07 -0.04 3.20 2.99 1n88A19 HIS 31 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 1n88A19 HIS 31 HE1 0.02 -0.01 0.02 -0.04 7.75 7.73 1n88A19 PRO 32 HA -0.11 0.08 0.34 -0.51 4.44 4.24 1n88A19 PRO 32 HB2 -0.11 0.01 0.16 -0.04 2.28 2.29 1n88A19 PRO 32 HB3 0.12 0.01 -0.06 -0.04 2.02 2.05 1n88A19 PRO 32 HG2 -0.20 -0.00 0.11 -0.04 2.03 1.90 1n88A19 PRO 32 HG3 -0.03 0.22 0.15 -0.04 2.03 2.33 1n88A19 PRO 32 HD2 -0.98 0.06 0.18 -0.04 3.68 2.90 1n88A19 PRO 32 HD3 -0.13 0.21 0.30 -0.04 3.65 3.99 1n88A19 LYS 33 H 0.00 0.50 0.05 -0.55 8.42 8.42 1n88A19 LYS 33 HA -0.02 0.04 0.31 -0.75 4.32 3.90 1n88A19 LYS 33 HB2 0.04 -0.05 -0.08 -0.04 1.87 1.74 1n88A19 LYS 33 HB3 -0.00 0.25 0.02 -0.04 1.79 2.02 1n88A19 LYS 33 HG2 0.05 0.06 -0.48 -0.04 1.46 1.05 1n88A19 LYS 33 HG3 0.10 -0.15 -0.51 -0.04 1.46 0.85 1n88A19 LYS 33 HD2 0.10 -0.01 -0.15 -0.04 1.69 1.58 1n88A19 LYS 33 HD3 0.25 0.03 -0.09 -0.04 1.68 1.83 1n88A19 LYS 33 HE2 0.14 -0.07 0.01 -0.04 2.99 3.03 1n88A19 LYS 33 HE3 0.08 -0.08 -0.17 -0.04 2.99 2.77 1n88A19 ALA 34 H 0.06 0.21 -0.01 -0.55 8.40 8.12 1n88A19 ALA 34 HA 0.06 0.01 0.32 -0.75 4.34 3.98 1n88A19 ALA 34 HB3 0.05 0.02 0.07 -0.04 1.41 1.52 1n88A19 THR 35 H 0.05 0.09 0.28 -0.55 8.28 8.15 1n88A19 THR 35 HA 0.02 0.08 0.39 -0.75 4.39 4.13 1n88A19 THR 35 HB 0.04 -0.20 0.06 -0.04 4.32 4.17 1n88A19 THR 35 HG23 0.02 0.05 0.12 -0.04 1.22 1.37 1n88A19 LYS 36 H 0.02 0.17 0.19 -0.55 8.42 8.25 1n88A19 LYS 36 HA 0.03 0.08 0.32 -0.75 4.32 4.01 1n88A19 LYS 36 HB2 0.02 -0.10 0.18 -0.04 1.87 1.93 1n88A19 LYS 36 HB3 0.01 0.27 0.18 -0.04 1.79 2.21 1n88A19 LYS 36 HG2 0.00 -0.01 0.13 -0.04 1.46 1.54 1n88A19 LYS 36 HG3 0.00 -0.05 0.18 -0.04 1.46 1.56 1n88A19 LYS 36 HD2 -0.00 -0.01 0.11 -0.04 1.69 1.74 1n88A19 LYS 36 HD3 -0.00 0.10 0.18 -0.04 1.68 1.92 1n88A19 LYS 36 HE2 -0.01 -0.16 0.31 -0.04 2.99 3.09 1n88A19 LYS 36 HE3 -0.01 0.10 0.17 -0.04 2.99 3.20 1n88A19 THR 37 H 0.03 0.06 -0.21 -0.55 8.28 7.62 1n88A19 THR 37 HA 0.04 0.10 0.38 -0.75 4.39 4.16 1n88A19 THR 37 HB 0.03 -0.03 0.04 -0.04 4.32 4.32 1n88A19 THR 37 HG23 0.02 0.02 -0.03 -0.04 1.22 1.20 1n88A19 GLU 38 H 0.06 0.04 -0.21 -0.55 8.60 7.94 1n88A19 GLU 38 HA 0.09 0.04 0.34 -0.75 4.29 4.00 1n88A19 GLU 38 HB2 0.09 0.01 0.10 -0.04 2.09 2.25 1n88A19 GLU 38 HB3 0.20 0.05 -0.07 -0.04 1.99 2.13 1n88A19 GLU 38 HG2 0.06 -0.02 0.03 -0.04 2.34 2.37 1n88A19 GLU 38 HG3 0.07 -0.02 0.06 -0.04 2.34 2.41 1n88A19 ILE 39 H 0.10 0.66 -0.41 -0.55 8.25 8.04 1n88A19 ILE 39 HA 0.11 -0.07 0.30 -0.75 4.18 3.77 1n88A19 ILE 39 HB 0.08 0.25 0.02 -0.04 1.89 2.21 1n88A19 ILE 39 HG12 0.07 -0.15 -0.05 -0.04 1.49 1.32 1n88A19 ILE 39 HG13 0.07 0.06 -0.22 -0.04 1.21 1.08 1n88A19 ILE 39 HG23 0.16 -0.04 -0.24 -0.04 0.93 0.76 1n88A19 ILE 39 HD13 0.06 0.05 -0.19 -0.04 0.88 0.77 1n88A19 LYS 40 H 0.10 0.42 -0.53 -0.55 8.42 7.85 1n88A19 LYS 40 HA 0.10 -0.03 0.32 -0.75 4.32 3.96 1n88A19 LYS 40 HB2 0.06 0.02 0.12 -0.04 1.87 2.03 1n88A19 LYS 40 HB3 0.06 0.12 0.13 -0.04 1.79 2.06 1n88A19 LYS 40 HG2 0.04 0.01 -0.14 -0.04 1.46 1.33 1n88A19 LYS 40 HG3 0.06 -0.10 -0.04 -0.04 1.46 1.34 1n88A19 LYS 40 HD2 0.04 -0.11 -0.34 -0.04 1.69 1.24 1n88A19 LYS 40 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.54 1n88A19 LYS 40 HE2 0.03 -0.02 -0.10 -0.04 2.99 2.85 1n88A19 LYS 40 HE3 0.03 0.05 -0.67 -0.04 2.99 2.35 1n88A19 ASN 41 H 0.10 0.38 -0.12 -0.55 8.53 8.34 1n88A19 ASN 41 HA 0.04 0.01 0.38 -0.75 4.76 4.44 1n88A19 ASN 41 HB2 0.05 0.21 0.15 -0.04 2.88 3.25 1n88A19 ASN 41 HB3 -0.09 -0.02 -0.00 -0.04 2.79 2.63 1n88A19 ASN 41 HD21 0.04 0.19 0.06 -0.04 7.03 7.28 1n88A19 ASN 41 HD22 0.01 -0.04 -0.04 -0.04 7.74 7.63 1n88A19 ALA 42 H 0.29 0.33 -0.34 -0.55 8.40 8.13 1n88A19 ALA 42 HA 0.34 0.05 0.47 -0.75 4.34 4.45 1n88A19 ALA 42 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 1n88A19 VAL 43 H 0.13 0.43 -0.01 -0.55 8.24 8.24 1n88A19 VAL 43 HA 0.19 -0.02 0.44 -0.75 4.13 3.98 1n88A19 VAL 43 HB 0.28 -0.03 -0.00 -0.04 2.12 2.32 1n88A19 VAL 43 HG13 0.14 0.02 -0.00 -0.04 0.97 1.08 1n88A19 VAL 43 HG23 0.15 0.10 0.07 -0.04 0.95 1.23 1n88A19 GLU 44 H 0.10 0.42 -0.37 -0.55 8.60 8.21 1n88A19 GLU 44 HA 0.07 0.15 0.44 -0.75 4.29 4.19 1n88A19 GLU 44 HB2 0.06 0.13 0.21 -0.04 2.09 2.45 1n88A19 GLU 44 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 1n88A19 GLU 44 HG2 0.05 -0.08 0.22 -0.04 2.34 2.49 1n88A19 GLU 44 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 1n88A19 THR 45 H 0.05 0.34 -0.14 -0.55 8.28 7.98 1n88A19 THR 45 HA 0.01 0.08 0.54 -0.75 4.39 4.26 1n88A19 THR 45 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 1n88A19 THR 45 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 1n88A19 ALA 46 H -0.00 0.55 0.04 -0.55 8.40 8.45 1n88A19 ALA 46 HA -0.13 0.01 0.37 -0.75 4.34 3.83 1n88A19 ALA 46 HB3 -0.23 -0.06 0.10 -0.04 1.41 1.19 1n88A19 PHE 47 H 0.03 0.29 0.04 -0.55 8.34 8.14 1n88A19 PHE 47 HA -0.10 0.00 0.42 -0.75 4.62 4.19 1n88A19 PHE 47 HB2 -0.10 0.32 0.11 -0.04 3.15 3.44 1n88A19 PHE 47 HB3 -0.13 -0.12 -0.04 -0.04 3.06 2.73 1n88A19 PHE 47 HD2 -0.19 -0.07 0.07 -0.04 7.28 7.05 1n88A19 PHE 47 HE2 -0.60 -0.04 -0.06 -0.04 7.38 6.65 1n88A19 PHE 47 HZ -0.41 0.02 -0.05 -0.04 7.32 6.84 1n88A19 LYS 48 H 0.06 0.14 -0.76 -0.55 8.42 7.30 1n88A19 LYS 48 HA 0.02 0.08 0.36 -0.75 4.32 4.04 1n88A19 LYS 48 HB2 0.01 0.09 -0.73 -0.04 1.87 1.20 1n88A19 LYS 48 HB3 0.02 -0.12 0.36 -0.04 1.79 2.01 1n88A19 LYS 48 HG2 0.00 0.01 0.10 -0.04 1.46 1.53 1n88A19 LYS 48 HG3 -0.01 0.02 0.00 -0.04 1.46 1.43 1n88A19 LYS 48 HD2 0.00 -0.04 0.06 -0.04 1.69 1.67 1n88A19 LYS 48 HD3 0.01 -0.04 0.07 -0.04 1.68 1.68 1n88A19 LYS 48 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1n88A19 LYS 48 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 1n88A19 VAL 49 H 0.06 0.42 0.15 -0.55 8.24 8.33 1n88A19 VAL 49 HA 0.02 0.13 0.64 -0.75 4.13 4.17 1n88A19 VAL 49 HB 0.01 0.10 -0.27 -0.04 2.12 1.93 1n88A19 VAL 49 HG13 0.03 0.00 -0.31 -0.04 0.97 0.65 1n88A19 VAL 49 HG23 0.00 -0.03 -0.16 -0.04 0.95 0.72 1n88A19 LYS 50 H 0.02 0.12 0.07 -0.55 8.42 8.07 1n88A19 LYS 50 HA 0.02 0.13 0.68 -0.75 4.32 4.40 1n88A19 LYS 50 HB2 0.02 0.01 0.08 -0.04 1.87 1.94 1n88A19 LYS 50 HB3 0.02 -0.07 0.15 -0.04 1.79 1.84 1n88A19 LYS 50 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1n88A19 LYS 50 HG3 0.01 -0.00 -0.01 -0.04 1.46 1.42 1n88A19 LYS 50 HD2 0.02 -0.11 -0.32 -0.04 1.69 1.23 1n88A19 LYS 50 HD3 0.01 0.11 -0.09 -0.04 1.68 1.67 1n88A19 LYS 50 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1n88A19 LYS 50 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1n88A19 VAL 51 H 0.03 0.19 0.16 -0.55 8.24 8.07 1n88A19 VAL 51 HA 0.04 0.12 0.56 -0.75 4.13 4.09 1n88A19 VAL 51 HB 0.05 -0.02 0.07 -0.04 2.12 2.18 1n88A19 VAL 51 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 1n88A19 VAL 51 HG23 0.07 0.03 -0.09 -0.04 0.95 0.91 1n88A19 VAL 52 H 0.03 0.73 0.36 -0.55 8.24 8.80 1n88A19 VAL 52 HA 0.01 0.17 0.82 -0.75 4.13 4.38 1n88A19 VAL 52 HB 0.01 -0.04 -0.29 -0.04 2.12 1.75 1n88A19 VAL 52 HG13 0.01 0.11 -0.47 -0.04 0.97 0.57 1n88A19 VAL 52 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 1n88A19 LYS 53 H 0.02 0.32 0.23 -0.55 8.42 8.43 1n88A19 LYS 53 HA 0.01 0.12 0.58 -0.75 4.32 4.27 1n88A19 LYS 53 HB2 -0.01 0.02 0.04 -0.04 1.87 1.89 1n88A19 LYS 53 HB3 -0.00 0.03 -0.50 -0.04 1.79 1.27 1n88A19 LYS 53 HG2 -0.02 0.06 -0.12 -0.04 1.46 1.33 1n88A19 LYS 53 HG3 -0.02 -0.22 -0.06 -0.04 1.46 1.11 1n88A19 LYS 53 HD2 -0.04 -0.01 -0.27 -0.04 1.69 1.33 1n88A19 LYS 53 HD3 -0.02 0.00 -0.26 -0.04 1.68 1.36 1n88A19 LYS 53 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.83 1n88A19 LYS 53 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.81 1n88A19 VAL 54 H 0.01 0.20 0.09 -0.55 8.24 7.99 1n88A19 VAL 54 HA -0.00 0.24 1.06 -0.75 4.13 4.67 1n88A19 VAL 54 HB 0.04 -0.01 0.01 -0.04 2.12 2.11 1n88A19 VAL 54 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1n88A19 VAL 54 HG23 0.09 0.00 -0.17 -0.04 0.95 0.83 1n88A19 ASN 55 H -0.06 1.35 0.36 -0.55 8.53 9.64 1n88A19 ASN 55 HA -0.03 0.14 1.01 -0.75 4.76 5.13 1n88A19 ASN 55 HB2 -0.06 0.04 0.09 -0.04 2.88 2.91 1n88A19 ASN 55 HB3 -0.06 -0.02 0.05 -0.04 2.79 2.72 1n88A19 ASN 55 HD21 -0.04 -0.00 -0.05 -0.04 7.03 6.90 1n88A19 ASN 55 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 1n88A19 THR 56 H -0.02 0.20 0.18 -0.55 8.28 8.08 1n88A19 THR 56 HA -0.06 0.25 1.24 -0.75 4.39 5.07 1n88A19 THR 56 HB -0.00 -0.06 -0.09 -0.04 4.32 4.13 1n88A19 THR 56 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 1n88A19 LEU 57 H -0.05 0.64 0.36 -0.55 8.37 8.78 1n88A19 LEU 57 HA -0.01 0.16 0.80 -0.75 4.35 4.55 1n88A19 LEU 57 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 1n88A19 LEU 57 HB3 -0.02 0.03 -0.26 -0.04 1.64 1.34 1n88A19 LEU 57 HG -0.05 -0.08 0.06 -0.04 1.64 1.53 1n88A19 LEU 57 HD13 0.01 -0.02 -0.47 -0.04 0.93 0.41 1n88A19 LEU 57 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.68 1n88A19 HIS 58 H 0.11 0.15 0.14 -0.55 8.41 8.27 1n88A19 HIS 58 HA 0.05 0.11 0.73 -0.75 4.63 4.76 1n88A19 HIS 58 HB2 0.01 -0.05 0.12 -0.04 3.26 3.30 1n88A19 HIS 58 HB3 0.02 0.01 0.06 -0.04 3.20 3.25 1n88A19 HIS 58 HD2 0.06 0.15 -0.74 -0.04 6.97 6.40 1n88A19 HIS 58 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 1n88A19 VAL 59 H 0.26 0.85 0.64 -0.55 8.24 9.44 1n88A19 VAL 59 HA 0.08 0.11 0.92 -0.75 4.13 4.48 1n88A19 VAL 59 HB 0.32 0.01 -0.11 -0.04 2.12 2.30 1n88A19 VAL 59 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1n88A19 VAL 59 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.87 1n88A19 ARG 60 H 0.04 0.13 0.10 -0.55 8.46 8.18 1n88A19 ARG 60 HA 0.01 0.16 0.82 -0.75 4.34 4.58 1n88A19 ARG 60 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.88 1n88A19 ARG 60 HB3 -0.04 0.00 0.09 -0.04 1.80 1.81 1n88A19 ARG 60 HG2 -0.05 -0.06 -0.16 -0.04 1.67 1.35 1n88A19 ARG 60 HG3 -0.10 0.01 -0.07 -0.04 1.67 1.47 1n88A19 ARG 60 HD2 -0.23 0.34 0.04 -0.04 3.22 3.33 1n88A19 ARG 60 HD3 -0.09 0.19 -0.68 -0.04 3.22 2.61 1n88A19 GLY 61 H -0.01 0.06 0.14 -0.55 8.43 8.08 1n88A19 GLY 61 HA2 0.01 -0.12 0.34 -0.51 4.01 3.73 1n88A19 GLY 61 HA3 -0.01 0.32 0.36 -0.51 4.01 4.17 1n88A19 LYS 62 H 0.04 -0.02 0.18 -0.55 8.42 8.06 1n88A19 LYS 62 HA 0.02 0.15 0.73 -0.75 4.32 4.47 1n88A19 LYS 62 HB2 0.06 -0.03 0.19 -0.04 1.87 2.04 1n88A19 LYS 62 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 1n88A19 LYS 62 HG2 0.04 0.14 -0.06 -0.04 1.46 1.55 1n88A19 LYS 62 HG3 0.05 -0.04 -0.00 -0.04 1.46 1.43 1n88A19 LYS 62 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.66 1n88A19 LYS 62 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 1n88A19 LYS 62 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.90 1n88A19 LYS 62 HE3 0.02 0.07 0.07 -0.04 2.99 3.11 1n88A19 LYS 63 H 0.03 0.01 0.12 -0.55 8.42 8.02 1n88A19 LYS 63 HA 0.02 -0.01 0.43 -0.75 4.32 4.00 1n88A19 LYS 63 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 1n88A19 LYS 63 HB3 0.01 0.06 0.00 -0.04 1.79 1.83 1n88A19 LYS 63 HG2 0.01 -0.04 0.07 -0.04 1.46 1.47 1n88A19 LYS 63 HG3 0.02 -0.01 0.05 -0.04 1.46 1.47 1n88A19 LYS 63 HD2 0.02 0.00 0.02 -0.04 1.69 1.68 1n88A19 LYS 63 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1n88A19 LYS 63 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1n88A19 LYS 63 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1n88A19 LYS 64 H 0.01 0.05 0.14 -0.55 8.42 8.07 1n88A19 LYS 64 HA 0.02 -0.05 0.33 -0.75 4.32 3.86 1n88A19 LYS 64 HB2 0.01 -0.11 -0.35 -0.04 1.87 1.39 1n88A19 LYS 64 HB3 0.01 0.16 0.25 -0.04 1.79 2.17 1n88A19 LYS 64 HG2 0.03 0.05 -0.01 -0.04 1.46 1.48 1n88A19 LYS 64 HG3 0.02 -0.05 0.02 -0.04 1.46 1.42 1n88A19 LYS 64 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1n88A19 LYS 64 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1n88A19 LYS 64 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1n88A19 LYS 64 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1n88A19 ARG 65 H 0.02 -0.03 -0.02 -0.55 8.46 7.87 1n88A19 ARG 65 HA 0.00 0.27 0.68 -0.75 4.34 4.54 1n88A19 ARG 65 HB2 0.01 -0.05 0.12 -0.04 1.90 1.95 1n88A19 ARG 65 HB3 0.01 -0.13 0.07 -0.04 1.80 1.70 1n88A19 ARG 65 HG2 0.00 0.12 -0.31 -0.04 1.67 1.45 1n88A19 ARG 65 HG3 0.01 0.09 -0.00 -0.04 1.67 1.73 1n88A19 ARG 65 HD2 0.00 -0.19 -0.06 -0.04 3.22 2.93 1n88A19 ARG 65 HD3 -0.00 0.10 -0.01 -0.04 3.22 3.27 1n88A19 LEU 66 H 0.02 0.10 0.09 -0.55 8.37 8.03 1n88A19 LEU 66 HA 0.02 0.03 0.32 -0.75 4.35 3.97 1n88A19 LEU 66 HB2 0.05 0.09 -0.54 -0.04 1.64 1.19 1n88A19 LEU 66 HB3 0.06 -0.01 0.13 -0.04 1.64 1.78 1n88A19 LEU 66 HG 0.03 0.04 -0.04 -0.04 1.64 1.64 1n88A19 LEU 66 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1n88A19 LEU 66 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 1n88A19 GLY 67 H 0.01 0.10 -0.11 -0.55 8.43 7.89 1n88A19 GLY 67 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 1n88A19 GLY 67 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1n88A19 ARG 68 H 0.06 1.04 0.10 -0.55 8.46 9.11 1n88A19 ARG 68 HA 0.04 0.18 0.78 -0.75 4.34 4.58 1n88A19 ARG 68 HB2 0.04 0.01 0.09 -0.04 1.90 2.00 1n88A19 ARG 68 HB3 0.03 -0.09 -0.37 -0.04 1.80 1.33 1n88A19 ARG 68 HG2 0.04 -0.06 -0.09 -0.04 1.67 1.52 1n88A19 ARG 68 HG3 0.10 0.12 -0.27 -0.04 1.67 1.57 1n88A19 ARG 68 HD2 0.04 0.02 0.02 -0.04 3.22 3.26 1n88A19 ARG 68 HD3 0.03 -0.01 0.07 -0.04 3.22 3.26 1n88A19 TYR 69 H 0.08 0.03 0.03 -0.55 8.29 7.88 1n88A19 TYR 69 HA -0.00 0.11 0.47 -0.75 4.56 4.38 1n88A19 TYR 69 HB2 -0.00 0.17 -0.07 -0.04 3.06 3.11 1n88A19 TYR 69 HB3 -0.00 0.01 -0.04 -0.04 2.98 2.90 1n88A19 TYR 69 HD2 -0.00 -0.00 0.02 -0.04 7.15 7.12 1n88A19 TYR 69 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 1n88A19 LEU 70 H -0.03 0.12 0.04 -0.55 8.37 7.95 1n88A19 LEU 70 HA -0.10 0.00 0.33 -0.75 4.35 3.84 1n88A19 LEU 70 HB2 -0.21 -0.10 -0.29 -0.04 1.64 1.00 1n88A19 LEU 70 HB3 -0.35 0.11 0.16 -0.04 1.64 1.52 1n88A19 LEU 70 HG -0.09 0.03 0.11 -0.04 1.64 1.65 1n88A19 LEU 70 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1n88A19 LEU 70 HD23 -0.11 -0.00 0.05 -0.04 0.89 0.79 1n88A19 GLY 71 H -0.07 -0.23 -0.40 -0.55 8.43 7.18 1n88A19 GLY 71 HA2 -0.10 0.10 0.28 -0.51 4.01 3.78 1n88A19 GLY 71 HA3 -0.03 0.14 0.24 -0.51 4.01 3.84 1n88A19 LYS 72 H -0.03 0.28 0.15 -0.55 8.42 8.26 1n88A19 LYS 72 HA -0.05 0.13 0.79 -0.75 4.32 4.43 1n88A19 LYS 72 HB2 -0.03 0.13 0.25 -0.04 1.87 2.19 1n88A19 LYS 72 HB3 -0.03 -0.08 0.09 -0.04 1.79 1.73 1n88A19 LYS 72 HG2 -0.05 0.05 0.01 -0.04 1.46 1.42 1n88A19 LYS 72 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.38 1n88A19 LYS 72 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1n88A19 LYS 72 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1n88A19 LYS 72 HE2 -0.05 0.01 0.01 -0.04 2.99 2.93 1n88A19 LYS 72 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.91 1n88A19 ARG 73 H -0.05 0.22 -0.04 -0.55 8.46 8.04 1n88A19 ARG 73 HA -0.03 -0.15 0.71 -0.75 4.34 4.11 1n88A19 ARG 73 HB2 -0.03 0.09 -0.35 -0.04 1.90 1.58 1n88A19 ARG 73 HB3 -0.04 -0.02 0.00 -0.04 1.80 1.71 1n88A19 ARG 73 HG2 -0.05 0.13 -0.02 -0.04 1.67 1.69 1n88A19 ARG 73 HG3 -0.03 0.02 0.03 -0.04 1.67 1.65 1n88A19 ARG 73 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 1n88A19 ARG 73 HD3 -0.05 -0.00 -0.01 -0.04 3.22 3.12 1n88A19 PRO 74 HA -0.04 0.14 0.47 -0.51 4.44 4.50 1n88A19 PRO 74 HB2 -0.03 -0.02 0.07 -0.04 2.28 2.26 1n88A19 PRO 74 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 1n88A19 PRO 74 HG2 -0.05 0.06 -0.06 -0.04 2.03 1.94 1n88A19 PRO 74 HG3 -0.06 0.07 0.01 -0.04 2.03 2.00 1n88A19 PRO 74 HD2 -0.03 -0.10 0.14 -0.04 3.68 3.64 1n88A19 PRO 74 HD3 -0.04 0.12 -0.02 -0.04 3.65 3.67 1n88A19 ASP 75 H -0.03 0.14 0.07 -0.55 8.40 8.04 1n88A19 ASP 75 HA -0.23 0.20 0.84 -0.75 4.63 4.70 1n88A19 ASP 75 HB2 0.11 0.02 0.10 -0.04 2.71 2.89 1n88A19 ASP 75 HB3 -0.03 0.02 0.00 -0.04 2.70 2.65 1n88A19 ARG 76 H -0.01 0.37 -0.01 -0.55 8.46 8.27 1n88A19 ARG 76 HA 0.21 0.17 0.95 -0.75 4.34 4.92 1n88A19 ARG 76 HB2 0.05 -0.08 -0.16 -0.04 1.90 1.67 1n88A19 ARG 76 HB3 0.23 0.21 0.08 -0.04 1.80 2.27 1n88A19 ARG 76 HG2 -0.14 -0.05 -0.07 -0.04 1.67 1.37 1n88A19 ARG 76 HG3 0.79 0.02 -0.14 -0.04 1.67 2.29 1n88A19 ARG 76 HD2 0.33 0.21 0.09 -0.04 3.22 3.81 1n88A19 ARG 76 HD3 0.15 0.05 0.09 -0.04 3.22 3.47 1n88A19 LYS 77 H 0.29 0.39 0.20 -0.55 8.42 8.74 1n88A19 LYS 77 HA 0.24 -0.02 1.32 -0.75 4.32 5.10 1n88A19 LYS 77 HB2 0.00 0.09 -0.25 -0.04 1.87 1.67 1n88A19 LYS 77 HB3 -0.01 -0.12 -0.21 -0.04 1.79 1.41 1n88A19 LYS 77 HG2 0.10 0.12 -0.37 -0.04 1.46 1.27 1n88A19 LYS 77 HG3 0.08 -0.07 -0.31 -0.04 1.46 1.13 1n88A19 LYS 77 HD2 -0.07 -0.02 -0.24 -0.04 1.69 1.32 1n88A19 LYS 77 HD3 -0.03 -0.21 0.15 -0.04 1.68 1.55 1n88A19 LYS 77 HE2 0.05 -0.01 -0.15 -0.04 2.99 2.84 1n88A19 LYS 77 HE3 0.03 -0.04 -0.31 -0.04 2.99 2.63 1n88A19 LYS 78 H -0.03 0.35 0.31 -0.55 8.42 8.49 1n88A19 LYS 78 HA -0.29 0.41 1.05 -0.75 4.32 4.74 1n88A19 LYS 78 HB2 -0.54 -0.04 0.04 -0.04 1.87 1.29 1n88A19 LYS 78 HB3 -0.77 -0.01 -0.01 -0.04 1.79 0.96 1n88A19 LYS 78 HG2 -0.14 0.03 0.03 -0.04 1.46 1.34 1n88A19 LYS 78 HG3 -0.16 -0.10 0.01 -0.04 1.46 1.17 1n88A19 LYS 78 HD2 -0.13 0.01 -0.10 -0.04 1.69 1.43 1n88A19 LYS 78 HD3 -0.22 -0.01 -0.12 -0.04 1.68 1.29 1n88A19 LYS 78 HE2 -0.35 -0.02 -0.11 -0.04 2.99 2.47 1n88A19 LYS 78 HE3 -0.37 0.02 -0.09 -0.04 2.99 2.51 1n88A19 ALA 79 H -0.12 0.57 0.39 -0.55 8.40 8.69 1n88A19 ALA 79 HA -0.07 0.14 0.92 -0.75 4.34 4.58 1n88A19 ALA 79 HB3 0.14 0.02 -0.09 -0.04 1.41 1.43 1n88A19 ILE 80 H -0.14 1.15 0.25 -0.55 8.25 8.96 1n88A19 ILE 80 HA -0.44 0.22 0.29 -0.75 4.18 3.49 1n88A19 ILE 80 HB -0.13 0.20 0.29 -0.04 1.89 2.21 1n88A19 ILE 80 HG12 -0.12 0.01 -0.10 -0.04 1.49 1.25 1n88A19 ILE 80 HG13 -0.17 -0.05 -0.23 -0.04 1.21 0.72 1n88A19 ILE 80 HG23 -0.15 -0.04 -0.20 -0.04 0.93 0.50 1n88A19 ILE 80 HD13 -0.19 0.05 -0.28 -0.04 0.88 0.43 1n88A19 VAL 81 H -0.51 0.66 0.33 -0.55 8.24 8.17 1n88A19 VAL 81 HA -0.02 0.21 1.17 -0.75 4.13 4.74 1n88A19 VAL 81 HB 0.21 0.01 0.17 -0.04 2.12 2.46 1n88A19 VAL 81 HG13 0.12 0.03 -0.05 -0.04 0.97 1.02 1n88A19 VAL 81 HG23 0.24 0.01 -0.23 -0.04 0.95 0.93 1n88A19 GLN 82 H -0.01 0.96 0.47 -0.55 8.47 9.35 1n88A19 GLN 82 HA -0.05 0.56 0.87 -0.75 4.36 4.99 1n88A19 GLN 82 HB2 -0.05 -0.06 -0.02 -0.04 2.15 1.97 1n88A19 GLN 82 HB3 -0.01 -0.13 -0.03 -0.04 2.02 1.81 1n88A19 GLN 82 HG2 -0.08 0.09 -0.16 -0.04 2.40 2.20 1n88A19 GLN 82 HG3 -0.06 -0.06 -0.11 -0.04 2.39 2.13 1n88A19 GLN 82 HE21 -0.02 -0.06 0.20 -0.04 6.97 7.04 1n88A19 GLN 82 HE22 -0.00 0.06 0.11 -0.04 7.69 7.81 1n88A19 VAL 83 H 0.05 0.31 0.27 -0.55 8.24 8.32 1n88A19 VAL 83 HA 0.04 0.08 1.06 -0.75 4.13 4.56 1n88A19 VAL 83 HB 0.04 -0.02 -0.01 -0.04 2.12 2.09 1n88A19 VAL 83 HG13 0.13 -0.08 -0.10 -0.04 0.97 0.88 1n88A19 VAL 83 HG23 0.07 0.09 -0.16 -0.04 0.95 0.91 1n88A19 ALA 84 H 0.02 0.44 0.17 -0.55 8.40 8.48 1n88A19 ALA 84 HA 0.01 0.05 0.41 -0.75 4.34 4.06 1n88A19 ALA 84 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 1n88A19 PRO 85 HA 0.01 0.12 0.50 -0.51 4.44 4.57 1n88A19 PRO 85 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1n88A19 PRO 85 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1n88A19 PRO 85 HG2 0.01 0.02 0.13 -0.04 2.03 2.15 1n88A19 PRO 85 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 1n88A19 PRO 85 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1n88A19 PRO 85 HD3 0.01 0.15 0.21 -0.04 3.65 3.97 1n88A19 GLY 86 H 0.01 0.21 0.14 -0.55 8.43 8.25 1n88A19 GLY 86 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1n88A19 GLY 86 HA3 0.01 0.17 0.81 -0.51 4.01 4.50 1n88A19 GLN 87 H 0.02 0.23 -0.50 -0.55 8.47 7.67 1n88A19 GLN 87 HA 0.02 0.19 0.77 -0.75 4.36 4.59 1n88A19 GLN 87 HB2 0.02 -0.12 0.08 -0.04 2.15 2.09 1n88A19 GLN 87 HB3 0.02 0.02 -0.01 -0.04 2.02 2.01 1n88A19 GLN 87 HG2 0.02 0.34 -0.15 -0.04 2.40 2.57 1n88A19 GLN 87 HG3 0.02 -0.06 -0.02 -0.04 2.39 2.29 1n88A19 GLN 87 HE21 0.01 -0.11 -0.31 -0.04 6.97 6.53 1n88A19 GLN 87 HE22 0.01 0.06 -0.08 -0.04 7.69 7.64 1n88A19 LYS 88 H 0.02 0.13 -0.02 -0.55 8.42 7.99 1n88A19 LYS 88 HA 0.10 0.07 0.39 -0.75 4.32 4.13 1n88A19 LYS 88 HB2 0.09 -0.02 -0.03 -0.04 1.87 1.87 1n88A19 LYS 88 HB3 0.06 0.33 -0.06 -0.04 1.79 2.07 1n88A19 LYS 88 HG2 0.03 -0.10 -0.16 -0.04 1.46 1.19 1n88A19 LYS 88 HG3 0.04 -0.08 0.06 -0.04 1.46 1.44 1n88A19 LYS 88 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.60 1n88A19 LYS 88 HD3 0.04 0.02 -0.10 -0.04 1.68 1.60 1n88A19 LYS 88 HE2 0.03 0.09 -0.32 -0.04 2.99 2.75 1n88A19 LYS 88 HE3 0.02 0.03 -0.18 -0.04 2.99 2.82 1n88A19 ILE 89 H -0.09 0.20 0.03 -0.55 8.25 7.84 1n88A19 ILE 89 HA -0.16 0.10 0.39 -0.75 4.18 3.76 1n88A19 ILE 89 HB -2.09 0.05 0.16 -0.04 1.89 -0.03 1n88A19 ILE 89 HG12 -0.36 0.07 -0.05 -0.04 1.49 1.11 1n88A19 ILE 89 HG13 -0.33 -0.04 0.01 -0.04 1.21 0.80 1n88A19 ILE 89 HG23 -1.04 -0.02 0.02 -0.04 0.93 -0.16 1n88A19 ILE 89 HD13 -1.05 0.02 -0.08 -0.04 0.88 -0.27 1n88A19 GLU 90 H -0.01 0.39 0.48 -0.55 8.60 8.91 1n88A19 GLU 90 HA 0.08 0.03 0.44 -0.75 4.29 4.09 1n88A19 GLU 90 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 1n88A19 GLU 90 HB3 0.04 0.14 0.16 -0.04 1.99 2.30 1n88A19 GLU 90 HG2 0.03 0.09 0.15 -0.04 2.34 2.56 1n88A19 GLU 90 HG3 0.04 -0.02 -0.13 -0.04 2.34 2.19 1n88A19 ALA 91 H 0.03 0.11 -0.36 -0.55 8.40 7.63 1n88A19 ALA 91 HA 0.08 0.08 0.33 -0.75 4.34 4.08 1n88A19 ALA 91 HB3 0.18 0.03 0.04 -0.04 1.41 1.62 1n88A19 LEU 92 H 0.04 0.22 -0.48 -0.55 8.37 7.60 1n88A19 LEU 92 HA 0.23 0.19 0.82 -0.75 4.35 4.84 1n88A19 LEU 92 HB2 0.14 0.06 -0.06 -0.04 1.64 1.74 1n88A19 LEU 92 HB3 0.19 0.01 0.03 -0.04 1.64 1.84 1n88A19 LEU 92 HG -0.25 0.08 -0.00 -0.04 1.64 1.43 1n88A19 LEU 92 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.81 1n88A19 LEU 92 HD23 0.27 -0.00 -0.30 -0.04 0.89 0.82 1n88A19 GLU 93 H 0.18 0.11 -0.06 -0.55 8.60 8.29 1n88A19 GLU 93 HA 0.34 0.07 0.40 -0.75 4.29 4.34 1n88A19 GLU 93 HB2 0.16 0.03 0.05 -0.04 2.09 2.28 1n88A19 GLU 93 HB3 0.21 0.05 0.09 -0.04 1.99 2.30 1n88A19 GLU 93 HG2 0.09 -0.02 0.04 -0.04 2.34 2.41 1n88A19 GLU 93 HG3 0.11 0.18 0.19 -0.04 2.34 2.77 1n88A19 GLY 94 H 0.14 0.42 -0.28 -0.55 8.43 8.17 1n88A19 GLY 94 HA2 0.06 0.13 0.64 -0.51 4.01 4.33 1n88A19 GLY 94 HA3 0.08 0.05 0.22 -0.51 4.01 3.84 1n88A19 LEU 95 H 0.20 0.06 -0.47 -0.55 8.37 7.61 1n88A19 LEU 95 HA 0.14 0.02 0.30 -0.75 4.35 4.05 1n88A19 LEU 95 HB2 0.32 0.08 0.19 -0.04 1.64 2.19 1n88A19 LEU 95 HB3 0.39 -0.05 -0.07 -0.04 1.64 1.87 1n88A19 LEU 95 HG 0.17 -0.05 0.08 -0.04 1.64 1.79 1n88A19 LEU 95 HD13 0.12 -0.04 0.12 -0.04 0.93 1.09 1n88A19 LEU 95 HD23 0.19 0.01 0.02 -0.04 0.89 1.07 1n88A19 ILE 96 H 0.11 0.10 -1.09 -0.55 8.25 6.83 1n88A19 ILE 96 HA -0.21 -0.07 0.07 -0.75 4.18 3.22 1n88A19 ILE 96 HB -0.09 0.13 -0.03 -0.04 1.89 1.85 1n88A19 ILE 96 HG12 -0.46 0.07 -0.07 -0.04 1.49 0.99 1n88A19 ILE 96 HG13 -0.33 0.02 0.02 -0.04 1.21 0.88 1n88A19 ILE 96 HG23 -0.16 -0.02 0.01 -0.04 0.93 0.72 1n88A19 ILE 96 HD13 -1.76 -0.04 -0.03 -0.04 0.88 -0.99