============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 23 1.000 1.168 -0.190 -2.422 -99.200 -91.000 TYR 31 0.840 7.566 -6.463 -2.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n87A15 MET 1 HA -0.04 -0.05 0.19 -0.75 4.52 3.87 1n87A15 MET 1 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 1n87A15 MET 1 HB3 -0.01 -0.01 -0.00 -0.04 2.03 1.96 1n87A15 MET 1 HG2 -0.02 -0.01 0.02 -0.04 2.63 2.59 1n87A15 MET 1 HG3 -0.02 -0.00 0.07 -0.04 2.56 2.56 1n87A15 MET 1 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.02 1n87A15 LEU 2 H -0.01 0.25 0.13 -0.55 8.37 8.19 1n87A15 LEU 2 HA 0.00 0.14 0.80 -0.75 4.35 4.54 1n87A15 LEU 2 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1n87A15 LEU 2 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 1n87A15 LEU 2 HG -0.00 -0.04 -0.09 -0.04 1.64 1.47 1n87A15 LEU 2 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1n87A15 LEU 2 HD23 0.00 0.04 -0.12 -0.04 0.89 0.76 1n87A15 CYS 3 H 0.03 0.35 0.05 -0.55 8.50 8.39 1n87A15 CYS 3 HA 0.13 0.28 0.39 -0.75 4.58 4.62 1n87A15 CYS 3 HB2 0.08 0.15 0.22 -0.04 2.97 3.37 1n87A15 CYS 3 HB3 0.04 -0.12 0.24 -0.04 2.97 3.09 1n87A15 ALA 4 H 0.33 0.04 0.12 -0.55 8.40 8.34 1n87A15 ALA 4 HA 0.05 0.23 0.46 -0.75 4.34 4.33 1n87A15 ALA 4 HB3 0.10 0.02 -0.01 -0.04 1.41 1.47 1n87A15 ILE 5 H -0.03 -0.14 -0.07 -0.55 8.25 7.45 1n87A15 ILE 5 HA -0.28 0.22 0.37 -0.75 4.18 3.73 1n87A15 ILE 5 HB -0.09 -0.22 0.04 -0.04 1.89 1.57 1n87A15 ILE 5 HG12 -0.22 0.15 -0.16 -0.04 1.49 1.22 1n87A15 ILE 5 HG13 -0.58 0.11 -0.04 -0.04 1.21 0.67 1n87A15 ILE 5 HG23 -0.09 0.07 -0.10 -0.04 0.93 0.77 1n87A15 ILE 5 HD13 -0.50 -0.05 -0.04 -0.04 0.88 0.25 1n87A15 SER 6 H -0.02 -0.24 -0.06 -0.55 8.46 7.59 1n87A15 SER 6 HA -0.03 0.30 0.71 -0.75 4.49 4.72 1n87A15 SER 6 HB2 -0.02 0.01 -0.16 -0.04 3.95 3.75 1n87A15 SER 6 HB3 -0.00 -0.15 -0.00 -0.04 3.93 3.74 1n87A15 GLY 7 H 0.01 -0.16 -0.05 -0.55 8.43 7.68 1n87A15 GLY 7 HA2 0.01 0.22 0.26 -0.51 4.01 4.00 1n87A15 GLY 7 HA3 0.00 0.20 0.60 -0.51 4.01 4.30 1n87A15 LYS 8 H 0.01 -0.15 -0.21 -0.55 8.42 7.52 1n87A15 LYS 8 HA 0.01 0.10 0.40 -0.75 4.32 4.08 1n87A15 LYS 8 HB2 0.01 0.04 0.04 -0.04 1.87 1.92 1n87A15 LYS 8 HB3 0.03 -0.20 0.05 -0.04 1.79 1.63 1n87A15 LYS 8 HG2 0.02 -0.13 -0.04 -0.04 1.46 1.27 1n87A15 LYS 8 HG3 0.02 0.20 -0.33 -0.04 1.46 1.30 1n87A15 LYS 8 HD2 0.01 0.02 0.06 -0.04 1.69 1.74 1n87A15 LYS 8 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1n87A15 LYS 8 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1n87A15 LYS 8 HE3 0.01 -0.10 0.02 -0.04 2.99 2.88 1n87A15 VAL 9 H 0.01 0.12 0.15 -0.55 8.24 7.96 1n87A15 VAL 9 HA 0.00 0.21 0.59 -0.75 4.13 4.17 1n87A15 VAL 9 HB 0.00 -0.07 0.15 -0.04 2.12 2.17 1n87A15 VAL 9 HG13 0.00 0.03 -0.08 -0.04 0.97 0.88 1n87A15 VAL 9 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1n87A15 PRO 10 HA 0.02 -0.20 0.12 -0.51 4.44 3.88 1n87A15 PRO 10 HB2 -0.00 0.10 0.02 -0.04 2.28 2.35 1n87A15 PRO 10 HB3 0.01 -0.04 -0.26 -0.04 2.02 1.69 1n87A15 PRO 10 HG2 -0.02 0.19 -0.03 -0.04 2.03 2.13 1n87A15 PRO 10 HG3 0.02 -0.13 -0.17 -0.04 2.03 1.71 1n87A15 PRO 10 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 1n87A15 PRO 10 HD3 0.00 0.22 0.43 -0.04 3.65 4.26 1n87A15 ARG 11 H 0.02 0.06 0.21 -0.55 8.46 8.19 1n87A15 ARG 11 HA 0.01 0.15 0.55 -0.75 4.34 4.29 1n87A15 ARG 11 HB2 0.01 0.08 0.16 -0.04 1.90 2.10 1n87A15 ARG 11 HB3 0.02 -0.19 0.17 -0.04 1.80 1.76 1n87A15 ARG 11 HG2 0.01 -0.01 -0.15 -0.04 1.67 1.47 1n87A15 ARG 11 HG3 0.01 0.06 0.06 -0.04 1.67 1.76 1n87A15 ARG 11 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1n87A15 ARG 11 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 1n87A15 ARG 12 H 0.02 -0.12 -0.11 -0.55 8.46 7.70 1n87A15 ARG 12 HA 0.01 0.31 0.60 -0.75 4.34 4.50 1n87A15 ARG 12 HB2 0.02 -0.30 0.18 -0.04 1.90 1.76 1n87A15 ARG 12 HB3 0.02 0.12 0.10 -0.04 1.80 2.00 1n87A15 ARG 12 HG2 0.01 -0.06 -0.32 -0.04 1.67 1.26 1n87A15 ARG 12 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.60 1n87A15 ARG 12 HD2 0.01 0.00 0.09 -0.04 3.22 3.28 1n87A15 ARG 12 HD3 0.01 0.22 0.25 -0.04 3.22 3.65 1n87A15 PRO 13 HA -0.00 0.05 0.46 -0.51 4.44 4.44 1n87A15 PRO 13 HB2 -0.03 -0.00 -0.09 -0.04 2.28 2.12 1n87A15 PRO 13 HB3 -0.02 0.06 0.04 -0.04 2.02 2.05 1n87A15 PRO 13 HG2 -0.01 0.08 -0.31 -0.04 2.03 1.76 1n87A15 PRO 13 HG3 -0.01 0.11 -0.07 -0.04 2.03 2.02 1n87A15 PRO 13 HD2 0.00 0.10 -0.03 -0.04 3.68 3.71 1n87A15 PRO 13 HD3 -0.00 0.29 -0.15 -0.04 3.65 3.75 1n87A15 VAL 14 H -0.03 0.56 0.37 -0.55 8.24 8.59 1n87A15 VAL 14 HA -0.01 0.13 0.89 -0.75 4.13 4.38 1n87A15 VAL 14 HB 0.07 -0.00 -0.25 -0.04 2.12 1.90 1n87A15 VAL 14 HG13 0.28 -0.03 -0.35 -0.04 0.97 0.83 1n87A15 VAL 14 HG23 0.06 0.01 -0.02 -0.04 0.95 0.96 1n87A15 LEU 15 H -0.03 0.63 0.28 -0.55 8.37 8.70 1n87A15 LEU 15 HA -0.44 0.22 0.91 -0.75 4.35 4.29 1n87A15 LEU 15 HB2 -0.14 0.02 -0.17 -0.04 1.64 1.31 1n87A15 LEU 15 HB3 -0.07 0.14 0.06 -0.04 1.64 1.73 1n87A15 LEU 15 HG -0.05 -0.09 -0.38 -0.04 1.64 1.08 1n87A15 LEU 15 HD13 -0.13 -0.02 -0.11 -0.04 0.93 0.63 1n87A15 LEU 15 HD23 -0.05 -0.00 -0.11 -0.04 0.89 0.69 1n87A15 SER 16 H -0.15 0.33 0.15 -0.55 8.46 8.24 1n87A15 SER 16 HA 0.09 0.30 0.82 -0.75 4.49 4.95 1n87A15 SER 16 HB2 0.36 0.08 0.01 -0.04 3.95 4.36 1n87A15 SER 16 HB3 0.31 -0.10 0.16 -0.04 3.93 4.26 1n87A15 PRO 17 HA 0.01 0.12 0.44 -0.51 4.44 4.50 1n87A15 PRO 17 HB2 0.02 0.02 -0.01 -0.04 2.28 2.28 1n87A15 PRO 17 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1n87A15 PRO 17 HG2 0.02 0.12 0.08 -0.04 2.03 2.21 1n87A15 PRO 17 HG3 0.01 0.04 0.05 -0.04 2.03 2.10 1n87A15 PRO 17 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 1n87A15 PRO 17 HD3 0.03 0.21 0.14 -0.04 3.65 4.00 1n87A15 LYS 18 H 0.06 -0.06 -0.49 -0.55 8.42 7.37 1n87A15 LYS 18 HA 0.03 0.22 0.61 -0.75 4.32 4.43 1n87A15 LYS 18 HB2 0.07 -0.14 0.13 -0.04 1.87 1.89 1n87A15 LYS 18 HB3 0.05 0.01 0.02 -0.04 1.79 1.83 1n87A15 LYS 18 HG2 0.03 0.06 -0.02 -0.04 1.46 1.50 1n87A15 LYS 18 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.30 1n87A15 LYS 18 HD2 0.04 -0.05 0.01 -0.04 1.69 1.66 1n87A15 LYS 18 HD3 0.03 0.08 -0.01 -0.04 1.68 1.74 1n87A15 LYS 18 HE2 0.04 0.06 0.02 -0.04 2.99 3.07 1n87A15 LYS 18 HE3 0.07 -0.20 0.06 -0.04 2.99 2.87 1n87A15 SER 19 H 0.13 0.01 0.06 -0.55 8.46 8.10 1n87A15 SER 19 HA 0.08 0.14 0.46 -0.75 4.49 4.41 1n87A15 SER 19 HB2 0.39 0.03 0.10 -0.04 3.95 4.44 1n87A15 SER 19 HB3 0.25 0.06 0.09 -0.04 3.93 4.30 1n87A15 ARG 20 H 0.04 0.23 -0.23 -0.55 8.46 7.94 1n87A15 ARG 20 HA -0.04 0.10 0.30 -0.75 4.34 3.95 1n87A15 ARG 20 HB2 0.00 0.07 -0.33 -0.04 1.90 1.60 1n87A15 ARG 20 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 1n87A15 ARG 20 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 1n87A15 ARG 20 HG3 0.01 0.03 -0.34 -0.04 1.67 1.33 1n87A15 ARG 20 HD2 0.00 -0.06 -0.05 -0.04 3.22 3.06 1n87A15 ARG 20 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1n87A15 THR 21 H -0.03 0.31 -0.46 -0.55 8.28 7.56 1n87A15 THR 21 HA -0.09 0.16 0.61 -0.75 4.39 4.32 1n87A15 THR 21 HB -0.00 0.07 0.09 -0.04 4.32 4.44 1n87A15 THR 21 HG23 0.08 -0.05 -0.19 -0.04 1.22 1.02 1n87A15 ILE 22 H -0.15 0.28 0.03 -0.55 8.25 7.85 1n87A15 ILE 22 HA -0.44 0.26 0.87 -0.75 4.18 4.12 1n87A15 ILE 22 HB -0.10 0.07 0.03 -0.04 1.89 1.85 1n87A15 ILE 22 HG12 -0.10 -0.00 -0.06 -0.04 1.49 1.28 1n87A15 ILE 22 HG13 -0.08 0.01 -0.04 -0.04 1.21 1.07 1n87A15 ILE 22 HG23 -0.09 -0.00 -0.09 -0.04 0.93 0.70 1n87A15 ILE 22 HD13 -0.13 0.02 -0.24 -0.04 0.88 0.49 1n87A15 PHE 23 H -0.63 0.73 0.28 -0.55 8.34 8.16 1n87A15 PHE 23 HA -0.01 0.09 0.82 -0.75 4.62 4.76 1n87A15 PHE 23 HB2 -0.01 0.04 0.10 -0.04 3.15 3.24 1n87A15 PHE 23 HB3 -0.03 -0.38 0.19 -0.04 3.06 2.79 1n87A15 PHE 23 HD2 -0.01 -0.08 -0.14 -0.04 7.28 7.01 1n87A15 PHE 23 HE2 -0.00 0.02 -0.20 -0.04 7.38 7.16 1n87A15 PHE 23 HZ 0.01 -0.10 -0.04 -0.04 7.32 7.15 1n87A15 GLU 24 H 0.16 -0.01 0.18 -0.55 8.60 8.38 1n87A15 GLU 24 HA 0.06 0.31 0.75 -0.75 4.29 4.66 1n87A15 GLU 24 HB2 0.05 0.09 0.11 -0.04 2.09 2.30 1n87A15 GLU 24 HB3 0.05 -0.27 0.07 -0.04 1.99 1.80 1n87A15 GLU 24 HG2 0.03 -0.04 0.11 -0.04 2.34 2.41 1n87A15 GLU 24 HG3 0.03 0.11 0.06 -0.04 2.34 2.50 1n87A15 LYS 25 H 0.06 0.62 0.25 -0.55 8.42 8.80 1n87A15 LYS 25 HA 0.10 0.06 0.35 -0.75 4.32 4.07 1n87A15 LYS 25 HB2 0.04 0.21 0.08 -0.04 1.87 2.16 1n87A15 LYS 25 HB3 0.04 -0.07 0.15 -0.04 1.79 1.86 1n87A15 LYS 25 HG2 0.04 -0.03 -0.18 -0.04 1.46 1.24 1n87A15 LYS 25 HG3 0.05 -0.02 0.02 -0.04 1.46 1.47 1n87A15 LYS 25 HD2 0.03 0.06 -0.01 -0.04 1.69 1.73 1n87A15 LYS 25 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 1n87A15 LYS 25 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1n87A15 LYS 25 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 1n87A15 SER 26 H 0.04 0.09 -0.15 -0.55 8.46 7.89 1n87A15 SER 26 HA 0.03 0.14 0.27 -0.75 4.49 4.17 1n87A15 SER 26 HB2 0.02 -0.04 0.02 -0.04 3.95 3.92 1n87A15 SER 26 HB3 0.02 0.09 0.02 -0.04 3.93 4.02 1n87A15 LEU 27 H 0.04 0.06 -0.24 -0.55 8.37 7.69 1n87A15 LEU 27 HA 0.01 0.16 0.42 -0.75 4.35 4.19 1n87A15 LEU 27 HB2 0.03 -0.06 0.15 -0.04 1.64 1.71 1n87A15 LEU 27 HB3 -0.01 0.03 0.04 -0.04 1.64 1.66 1n87A15 LEU 27 HG 0.03 -0.06 0.06 -0.04 1.64 1.63 1n87A15 LEU 27 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1n87A15 LEU 27 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1n87A15 LEU 28 H 0.03 0.49 -0.13 -0.55 8.37 8.21 1n87A15 LEU 28 HA -0.17 0.04 0.44 -0.75 4.35 3.91 1n87A15 LEU 28 HB2 -0.08 -0.04 0.01 -0.04 1.64 1.49 1n87A15 LEU 28 HB3 0.07 0.14 0.04 -0.04 1.64 1.84 1n87A15 LEU 28 HG -0.03 -0.04 -0.28 -0.04 1.64 1.24 1n87A15 LEU 28 HD13 -0.63 -0.00 -0.03 -0.04 0.93 0.23 1n87A15 LEU 28 HD23 0.20 0.01 -0.20 -0.04 0.89 0.86 1n87A15 GLU 29 H 0.03 0.50 -0.19 -0.55 8.60 8.39 1n87A15 GLU 29 HA 0.02 -0.03 0.30 -0.75 4.29 3.82 1n87A15 GLU 29 HB2 0.03 0.09 0.11 -0.04 2.09 2.28 1n87A15 GLU 29 HB3 0.02 0.09 0.11 -0.04 1.99 2.17 1n87A15 GLU 29 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1n87A15 GLU 29 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1n87A15 GLN 30 H 0.02 0.39 -0.31 -0.55 8.47 8.02 1n87A15 GLN 30 HA 0.01 0.06 0.40 -0.75 4.36 4.08 1n87A15 GLN 30 HB2 0.02 0.05 0.14 -0.04 2.15 2.32 1n87A15 GLN 30 HB3 0.04 0.10 0.17 -0.04 2.02 2.29 1n87A15 GLN 30 HG2 0.03 -0.02 -0.01 -0.04 2.40 2.36 1n87A15 GLN 30 HG3 0.04 0.01 -0.17 -0.04 2.39 2.23 1n87A15 GLN 30 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1n87A15 GLN 30 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1n87A15 TYR 31 H 0.10 0.43 -0.14 -0.55 8.29 8.13 1n87A15 TYR 31 HA -0.05 0.05 0.35 -0.75 4.56 4.16 1n87A15 TYR 31 HB2 -0.09 0.03 0.15 -0.04 3.06 3.11 1n87A15 TYR 31 HB3 -0.12 0.05 0.17 -0.04 2.98 3.04 1n87A15 TYR 31 HD2 -0.09 0.01 -0.05 -0.04 7.15 6.97 1n87A15 TYR 31 HE2 -0.05 0.05 -0.39 -0.04 6.85 6.41 1n87A15 VAL 32 H 0.03 0.62 -0.21 -0.55 8.24 8.14 1n87A15 VAL 32 HA -0.14 -0.10 0.47 -0.75 4.13 3.60 1n87A15 VAL 32 HB -0.00 0.13 0.03 -0.04 2.12 2.24 1n87A15 VAL 32 HG13 -0.01 -0.08 0.15 -0.04 0.97 0.99 1n87A15 VAL 32 HG23 0.03 0.03 -0.26 -0.04 0.95 0.72 1n87A15 LYS 33 H -0.03 0.38 -0.22 -0.55 8.42 7.99 1n87A15 LYS 33 HA -0.04 0.13 0.78 -0.75 4.32 4.44 1n87A15 LYS 33 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.91 1n87A15 LYS 33 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1n87A15 LYS 33 HG2 -0.01 0.15 0.16 -0.04 1.46 1.72 1n87A15 LYS 33 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.29 1n87A15 LYS 33 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1n87A15 LYS 33 HD3 0.00 -0.03 -0.11 -0.04 1.68 1.51 1n87A15 LYS 33 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.81 1n87A15 LYS 33 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1n87A15 ASP 34 H -0.08 0.12 -0.22 -0.55 8.40 7.67 1n87A15 ASP 34 HA -0.06 0.07 0.61 -0.75 4.63 4.50 1n87A15 ASP 34 HB2 -0.11 0.10 0.25 -0.04 2.71 2.91 1n87A15 ASP 34 HB3 -0.16 -0.02 0.08 -0.04 2.70 2.56 1n87A15 THR 35 H -0.25 0.37 0.18 -0.55 8.28 8.03 1n87A15 THR 35 HA -0.11 0.20 0.75 -0.75 4.39 4.47 1n87A15 THR 35 HB -0.16 -0.00 0.09 -0.04 4.32 4.21 1n87A15 THR 35 HG23 -0.14 0.01 -0.12 -0.04 1.22 0.93 1n87A15 GLY 36 H -0.21 0.15 0.19 -0.55 8.43 8.01 1n87A15 GLY 36 HA2 -0.08 0.12 0.53 -0.51 4.01 4.08 1n87A15 GLY 36 HA3 -0.07 0.13 0.67 -0.51 4.01 4.24 1n87A15 ASN 37 H -0.20 0.07 -0.59 -0.55 8.53 7.27 1n87A15 ASN 37 HA -0.02 0.17 -0.19 -0.75 4.76 3.96 1n87A15 ASN 37 HB2 -0.13 -0.05 -0.11 -0.04 2.88 2.56 1n87A15 ASN 37 HB3 0.02 0.01 -0.17 -0.04 2.79 2.60 1n87A15 ASN 37 HD21 -0.01 0.57 -0.07 -0.04 7.03 7.49 1n87A15 ASN 37 HD22 -0.03 -0.05 -0.01 -0.04 7.74 7.61 1n87A15 ASP 38 H 0.04 0.48 -0.11 -0.55 8.40 8.26 1n87A15 ASP 38 HA 0.05 0.10 0.48 -0.75 4.63 4.51 1n87A15 ASP 38 HB2 0.05 -0.05 0.12 -0.04 2.71 2.79 1n87A15 ASP 38 HB3 0.06 -0.33 -0.00 -0.04 2.70 2.39 1n87A15 PRO 39 HA -0.32 0.18 0.16 -0.51 4.44 3.96 1n87A15 PRO 39 HB2 -0.32 0.10 -0.09 -0.04 2.28 1.92 1n87A15 PRO 39 HB3 -0.67 0.02 0.01 -0.04 2.02 1.34 1n87A15 PRO 39 HG2 -0.10 0.05 -0.01 -0.04 2.03 1.93 1n87A15 PRO 39 HG3 -1.08 -0.05 0.01 -0.04 2.03 0.87 1n87A15 PRO 39 HD2 -0.10 0.01 0.18 -0.04 3.68 3.72 1n87A15 PRO 39 HD3 -0.29 0.19 0.16 -0.04 3.65 3.67 1n87A15 ILE 40 H 0.03 -0.18 -0.42 -0.55 8.25 7.13 1n87A15 ILE 40 HA 0.01 0.27 0.81 -0.75 4.18 4.51 1n87A15 ILE 40 HB 0.07 -0.14 0.08 -0.04 1.89 1.86 1n87A15 ILE 40 HG12 0.02 0.08 -0.01 -0.04 1.49 1.54 1n87A15 ILE 40 HG13 0.01 -0.02 -0.50 -0.04 1.21 0.66 1n87A15 ILE 40 HG23 0.03 0.04 -0.08 -0.04 0.93 0.87 1n87A15 ILE 40 HD13 0.10 0.00 -0.01 -0.04 0.88 0.93 1n87A15 THR 41 H 0.05 -0.12 -0.01 -0.55 8.28 7.65 1n87A15 THR 41 HA 0.03 0.23 0.53 -0.75 4.39 4.44 1n87A15 THR 41 HB 0.03 0.08 0.07 -0.04 4.32 4.46 1n87A15 THR 41 HG23 0.04 0.03 -0.13 -0.04 1.22 1.11 1n87A15 ASN 42 H 0.06 0.11 -0.38 -0.55 8.53 7.77 1n87A15 ASN 42 HA 0.07 0.18 0.15 -0.75 4.76 4.40 1n87A15 ASN 42 HB2 0.04 -0.04 0.07 -0.04 2.88 2.91 1n87A15 ASN 42 HB3 0.06 0.05 -0.13 -0.04 2.79 2.72 1n87A15 ASN 42 HD21 0.01 -0.06 0.06 -0.04 7.03 7.00 1n87A15 ASN 42 HD22 0.01 -0.02 -0.02 -0.04 7.74 7.67 1n87A15 GLU 43 H 0.04 -0.13 -0.48 -0.55 8.60 7.49 1n87A15 GLU 43 HA 0.02 0.17 0.40 -0.75 4.29 4.12 1n87A15 GLU 43 HB2 0.03 -0.19 0.09 -0.04 2.09 1.99 1n87A15 GLU 43 HB3 0.02 0.15 -0.01 -0.04 1.99 2.11 1n87A15 GLU 43 HG2 0.03 0.13 -0.09 -0.04 2.34 2.37 1n87A15 GLU 43 HG3 0.03 -0.11 -0.01 -0.04 2.34 2.22 1n87A15 PRO 44 HA -0.02 -0.05 0.18 -0.51 4.44 4.04 1n87A15 PRO 44 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.29 1n87A15 PRO 44 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 1n87A15 PRO 44 HG2 -0.01 0.00 0.09 -0.04 2.03 2.08 1n87A15 PRO 44 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1n87A15 PRO 44 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 1n87A15 PRO 44 HD3 0.00 0.28 0.32 -0.04 3.65 4.21 1n87A15 LEU 45 H -0.02 0.12 -0.17 -0.55 8.37 7.75 1n87A15 LEU 45 HA -0.01 -0.03 0.50 -0.75 4.35 4.05 1n87A15 LEU 45 HB2 -0.00 0.20 0.11 -0.04 1.64 1.91 1n87A15 LEU 45 HB3 0.00 -0.17 0.03 -0.04 1.64 1.45 1n87A15 LEU 45 HG -0.02 -0.00 -0.05 -0.04 1.64 1.53 1n87A15 LEU 45 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 1n87A15 LEU 45 HD23 -0.01 -0.00 0.09 -0.04 0.89 0.92 1n87A15 SER 46 H 0.01 -0.02 0.14 -0.55 8.46 8.04 1n87A15 SER 46 HA 0.04 0.23 0.76 -0.75 4.49 4.77 1n87A15 SER 46 HB2 0.02 0.19 -0.27 -0.04 3.95 3.84 1n87A15 SER 46 HB3 0.02 -0.08 -0.04 -0.04 3.93 3.79 1n87A15 ILE 47 H 0.02 0.18 0.12 -0.55 8.25 8.03 1n87A15 ILE 47 HA 0.05 0.09 0.41 -0.75 4.18 3.97 1n87A15 ILE 47 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 1n87A15 ILE 47 HG12 0.02 0.04 0.00 -0.04 1.49 1.52 1n87A15 ILE 47 HG13 0.02 0.05 0.03 -0.04 1.21 1.27 1n87A15 ILE 47 HG23 0.01 0.02 0.00 -0.04 0.93 0.92 1n87A15 ILE 47 HD13 0.04 -0.01 0.01 -0.04 0.88 0.89 1n87A15 GLU 48 H 0.02 0.02 -0.23 -0.55 8.60 7.85 1n87A15 GLU 48 HA 0.01 0.11 0.42 -0.75 4.29 4.09 1n87A15 GLU 48 HB2 0.01 -0.00 -0.06 -0.04 2.09 1.99 1n87A15 GLU 48 HB3 0.01 0.07 0.07 -0.04 1.99 2.09 1n87A15 GLU 48 HG2 0.00 -0.11 0.02 -0.04 2.34 2.22 1n87A15 GLU 48 HG3 0.00 0.05 0.01 -0.04 2.34 2.37 1n87A15 GLU 49 H 0.03 0.19 -0.77 -0.55 8.60 7.50 1n87A15 GLU 49 HA 0.02 0.16 0.69 -0.75 4.29 4.41 1n87A15 GLU 49 HB2 0.02 -0.03 -0.28 -0.04 2.09 1.76 1n87A15 GLU 49 HB3 0.03 0.02 -0.01 -0.04 1.99 2.00 1n87A15 GLU 49 HG2 0.03 -0.07 0.12 -0.04 2.34 2.38 1n87A15 GLU 49 HG3 0.02 0.03 0.09 -0.04 2.34 2.45 1n87A15 ILE 50 H 0.04 0.12 -0.07 -0.55 8.25 7.78 1n87A15 ILE 50 HA 0.07 0.02 0.32 -0.75 4.18 3.84 1n87A15 ILE 50 HB 0.05 -0.05 0.21 -0.04 1.89 2.05 1n87A15 ILE 50 HG12 0.06 -0.04 -0.04 -0.04 1.49 1.43 1n87A15 ILE 50 HG13 0.05 -0.03 -0.21 -0.04 1.21 0.98 1n87A15 ILE 50 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.89 1n87A15 ILE 50 HD13 0.13 0.01 -0.11 -0.04 0.88 0.87 1n87A15 VAL 51 H 0.05 0.41 0.21 -0.55 8.24 8.36 1n87A15 VAL 51 HA 0.01 0.15 0.78 -0.75 4.13 4.32 1n87A15 VAL 51 HB -0.01 -0.07 0.06 -0.04 2.12 2.07 1n87A15 VAL 51 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 1n87A15 VAL 51 HG23 0.01 0.03 -0.09 -0.04 0.95 0.85 1n87A15 GLU 52 H 0.01 0.19 -0.02 -0.55 8.60 8.24 1n87A15 GLU 52 HA 0.01 0.01 0.75 -0.75 4.29 4.32 1n87A15 GLU 52 HB2 0.01 0.00 0.03 -0.04 2.09 2.10 1n87A15 GLU 52 HB3 0.01 0.08 0.03 -0.04 1.99 2.08 1n87A15 GLU 52 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.27 1n87A15 GLU 52 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.29 1n87A15 ILE 53 H -0.00 0.53 0.32 -0.55 8.25 8.55 1n87A15 ILE 53 HA -0.01 0.08 0.78 -0.75 4.18 4.27 1n87A15 ILE 53 HB -0.02 0.01 -0.15 -0.04 1.89 1.69 1n87A15 ILE 53 HG12 -0.02 0.01 -0.14 -0.04 1.49 1.29 1n87A15 ILE 53 HG13 -0.03 0.00 -0.47 -0.04 1.21 0.67 1n87A15 ILE 53 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.86 1n87A15 ILE 53 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.57 1n87A15 VAL 54 H -0.01 0.09 0.12 -0.55 8.24 7.89 1n87A15 VAL 54 HA -0.00 0.10 0.54 -0.75 4.13 4.02 1n87A15 VAL 54 HB -0.00 0.04 0.07 -0.04 2.12 2.19 1n87A15 VAL 54 HG13 -0.00 -0.00 0.03 -0.04 0.97 0.96 1n87A15 VAL 54 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 1n87A15 PRO 55 HA -0.00 0.14 0.49 -0.51 4.44 4.56 1n87A15 PRO 55 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 1n87A15 PRO 55 HB3 0.00 0.12 0.22 -0.04 2.02 2.32 1n87A15 PRO 55 HG2 0.00 -0.00 0.07 -0.04 2.03 2.05 1n87A15 PRO 55 HG3 0.00 0.01 0.13 -0.04 2.03 2.14 1n87A15 PRO 55 HD2 0.00 0.06 0.25 -0.04 3.68 3.95 1n87A15 PRO 55 HD3 0.00 0.17 0.27 -0.04 3.65 4.05 1n87A15 SER 56 H -0.00 0.16 -0.29 -0.55 8.46 7.79 1n87A15 SER 56 HA -0.00 0.19 0.38 -0.75 4.49 4.30 1n87A15 SER 56 HB2 -0.00 0.10 -0.17 -0.04 3.95 3.83 1n87A15 SER 56 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.84