============================================================================= 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 1.083 -0.463 -2.458 -99.200 -91.000 TYR 31 0.840 7.901 -6.128 -2.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n87A4 MET 1 HA -0.03 -0.06 0.22 -0.75 4.52 3.89 1n87A4 MET 1 HB2 -0.04 0.02 0.06 -0.04 2.15 2.14 1n87A4 MET 1 HB3 -0.06 -0.05 0.01 -0.04 2.03 1.89 1n87A4 MET 1 HG2 -0.07 0.13 -0.13 -0.04 2.63 2.52 1n87A4 MET 1 HG3 -0.04 0.00 0.08 -0.04 2.56 2.56 1n87A4 MET 1 HE3 -0.04 0.03 0.03 -0.04 2.10 2.07 1n87A4 LEU 2 H -0.02 0.13 0.11 -0.55 8.37 8.04 1n87A4 LEU 2 HA -0.01 0.13 0.74 -0.75 4.35 4.45 1n87A4 LEU 2 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.62 1n87A4 LEU 2 HB3 0.00 0.02 -0.06 -0.04 1.64 1.57 1n87A4 LEU 2 HG -0.01 -0.04 -0.22 -0.04 1.64 1.33 1n87A4 LEU 2 HD13 -0.00 0.02 -0.07 -0.04 0.93 0.84 1n87A4 LEU 2 HD23 -0.00 0.06 -0.02 -0.04 0.89 0.89 1n87A4 CYS 3 H 0.02 0.25 0.09 -0.55 8.50 8.31 1n87A4 CYS 3 HA 0.06 0.32 0.42 -0.75 4.58 4.62 1n87A4 CYS 3 HB2 0.05 -0.35 0.28 -0.04 2.97 2.91 1n87A4 CYS 3 HB3 0.14 -0.16 0.27 -0.04 2.97 3.19 1n87A4 ALA 4 H 0.16 0.33 0.31 -0.55 8.40 8.65 1n87A4 ALA 4 HA 0.04 0.20 0.45 -0.75 4.34 4.28 1n87A4 ALA 4 HB3 0.16 0.01 0.07 -0.04 1.41 1.61 1n87A4 ILE 5 H 0.13 -0.19 -0.35 -0.55 8.25 7.29 1n87A4 ILE 5 HA -0.11 0.25 0.65 -0.75 4.18 4.22 1n87A4 ILE 5 HB -0.02 -0.22 0.09 -0.04 1.89 1.69 1n87A4 ILE 5 HG12 -0.40 0.13 -0.06 -0.04 1.49 1.12 1n87A4 ILE 5 HG13 -0.14 -0.08 -0.13 -0.04 1.21 0.82 1n87A4 ILE 5 HG23 -0.13 0.04 -0.11 -0.04 0.93 0.69 1n87A4 ILE 5 HD13 -0.42 0.01 -0.22 -0.04 0.88 0.21 1n87A4 SER 6 H 0.02 -0.20 0.05 -0.55 8.46 7.79 1n87A4 SER 6 HA -0.01 0.31 0.80 -0.75 4.49 4.83 1n87A4 SER 6 HB2 0.01 -0.15 0.04 -0.04 3.95 3.80 1n87A4 SER 6 HB3 -0.00 0.08 0.10 -0.04 3.93 4.07 1n87A4 GLY 7 H 0.02 0.03 0.15 -0.55 8.43 8.09 1n87A4 GLY 7 HA2 0.01 0.08 0.23 -0.51 4.01 3.82 1n87A4 GLY 7 HA3 0.01 0.15 0.28 -0.51 4.01 3.94 1n87A4 LYS 8 H 0.02 -0.17 -0.27 -0.55 8.42 7.44 1n87A4 LYS 8 HA 0.01 0.16 0.41 -0.75 4.32 4.13 1n87A4 LYS 8 HB2 0.01 0.10 -0.04 -0.04 1.87 1.90 1n87A4 LYS 8 HB3 0.02 -0.20 -0.02 -0.04 1.79 1.54 1n87A4 LYS 8 HG2 0.01 0.15 -0.20 -0.04 1.46 1.38 1n87A4 LYS 8 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1n87A4 LYS 8 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1n87A4 LYS 8 HD3 0.01 -0.15 -0.04 -0.04 1.68 1.47 1n87A4 LYS 8 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1n87A4 LYS 8 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 1n87A4 VAL 9 H 0.01 0.13 0.10 -0.55 8.24 7.93 1n87A4 VAL 9 HA 0.00 0.20 0.72 -0.75 4.13 4.30 1n87A4 VAL 9 HB 0.00 0.03 0.11 -0.04 2.12 2.22 1n87A4 VAL 9 HG13 0.00 -0.02 0.08 -0.04 0.97 1.00 1n87A4 VAL 9 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 1n87A4 PRO 10 HA 0.02 -0.13 0.29 -0.51 4.44 4.12 1n87A4 PRO 10 HB2 0.02 -0.00 -0.19 -0.04 2.28 2.07 1n87A4 PRO 10 HB3 0.03 -0.12 -0.12 -0.04 2.02 1.77 1n87A4 PRO 10 HG2 0.00 0.11 0.10 -0.04 2.03 2.20 1n87A4 PRO 10 HG3 -0.00 0.09 0.03 -0.04 2.03 2.11 1n87A4 PRO 10 HD2 0.00 0.15 0.22 -0.04 3.68 4.01 1n87A4 PRO 10 HD3 0.01 0.24 0.26 -0.04 3.65 4.12 1n87A4 ARG 11 H 0.02 -0.07 0.20 -0.55 8.46 8.06 1n87A4 ARG 11 HA 0.01 0.22 0.71 -0.75 4.34 4.53 1n87A4 ARG 11 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 1n87A4 ARG 11 HB3 0.01 0.07 0.12 -0.04 1.80 1.96 1n87A4 ARG 11 HG2 0.02 -0.07 0.15 -0.04 1.67 1.73 1n87A4 ARG 11 HG3 0.02 -0.06 0.04 -0.04 1.67 1.62 1n87A4 ARG 11 HD2 0.01 0.05 0.01 -0.04 3.22 3.24 1n87A4 ARG 11 HD3 0.01 0.06 0.04 -0.04 3.22 3.29 1n87A4 ARG 12 H 0.02 -0.16 -0.01 -0.55 8.46 7.76 1n87A4 ARG 12 HA 0.02 0.34 0.69 -0.75 4.34 4.64 1n87A4 ARG 12 HB2 0.03 -0.26 0.19 -0.04 1.90 1.82 1n87A4 ARG 12 HB3 0.03 0.08 0.10 -0.04 1.80 1.97 1n87A4 ARG 12 HG2 0.01 0.15 0.04 -0.04 1.67 1.84 1n87A4 ARG 12 HG3 0.02 -0.06 -0.34 -0.04 1.67 1.25 1n87A4 ARG 12 HD2 0.02 -0.11 -0.01 -0.04 3.22 3.07 1n87A4 ARG 12 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22 1n87A4 PRO 13 HA 0.02 0.01 0.56 -0.51 4.44 4.52 1n87A4 PRO 13 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1n87A4 PRO 13 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1n87A4 PRO 13 HG2 0.00 0.22 0.08 -0.04 2.03 2.29 1n87A4 PRO 13 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 1n87A4 PRO 13 HD2 0.01 0.22 -0.05 -0.04 3.68 3.82 1n87A4 PRO 13 HD3 0.01 0.13 -0.26 -0.04 3.65 3.49 1n87A4 VAL 14 H 0.04 0.52 0.48 -0.55 8.24 8.73 1n87A4 VAL 14 HA 0.05 0.14 0.96 -0.75 4.13 4.52 1n87A4 VAL 14 HB 0.16 -0.04 -0.03 -0.04 2.12 2.17 1n87A4 VAL 14 HG13 0.28 -0.03 -0.22 -0.04 0.97 0.97 1n87A4 VAL 14 HG23 0.07 0.02 -0.11 -0.04 0.95 0.88 1n87A4 LEU 15 H 0.05 0.64 0.35 -0.55 8.37 8.86 1n87A4 LEU 15 HA -0.30 0.21 0.86 -0.75 4.35 4.36 1n87A4 LEU 15 HB2 -0.12 0.04 -0.14 -0.04 1.64 1.38 1n87A4 LEU 15 HB3 -0.03 0.06 0.05 -0.04 1.64 1.68 1n87A4 LEU 15 HG -0.10 -0.08 -0.13 -0.04 1.64 1.29 1n87A4 LEU 15 HD13 -0.07 0.02 -0.19 -0.04 0.93 0.65 1n87A4 LEU 15 HD23 -0.00 -0.02 -0.32 -0.04 0.89 0.51 1n87A4 SER 16 H 0.06 0.25 0.12 -0.55 8.46 8.35 1n87A4 SER 16 HA 0.11 0.32 0.75 -0.75 4.49 4.92 1n87A4 SER 16 HB2 0.35 -0.10 0.13 -0.04 3.95 4.29 1n87A4 SER 16 HB3 0.14 0.05 0.05 -0.04 3.93 4.13 1n87A4 PRO 17 HA 0.02 0.07 0.26 -0.51 4.44 4.27 1n87A4 PRO 17 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 1n87A4 PRO 17 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 1n87A4 PRO 17 HG2 0.02 0.13 0.06 -0.04 2.03 2.21 1n87A4 PRO 17 HG3 0.02 0.01 0.03 -0.04 2.03 2.04 1n87A4 PRO 17 HD2 0.05 0.21 0.18 -0.04 3.68 4.08 1n87A4 PRO 17 HD3 0.05 0.14 0.11 -0.04 3.65 3.91 1n87A4 LYS 18 H 0.06 -0.00 -0.73 -0.55 8.42 7.20 1n87A4 LYS 18 HA 0.03 0.16 0.55 -0.75 4.32 4.31 1n87A4 LYS 18 HB2 0.07 -0.10 0.07 -0.04 1.87 1.87 1n87A4 LYS 18 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 1n87A4 LYS 18 HG2 0.04 0.06 -0.01 -0.04 1.46 1.50 1n87A4 LYS 18 HG3 0.03 0.05 -0.01 -0.04 1.46 1.49 1n87A4 LYS 18 HD2 0.03 0.07 -0.06 -0.04 1.69 1.69 1n87A4 LYS 18 HD3 0.04 -0.11 -0.10 -0.04 1.68 1.47 1n87A4 LYS 18 HE2 0.04 0.02 -0.02 -0.04 2.99 3.00 1n87A4 LYS 18 HE3 0.06 -0.14 0.00 -0.04 2.99 2.88 1n87A4 SER 19 H 0.09 0.14 0.08 -0.55 8.46 8.22 1n87A4 SER 19 HA 0.04 0.20 0.71 -0.75 4.49 4.70 1n87A4 SER 19 HB2 0.08 0.06 0.06 -0.04 3.95 4.11 1n87A4 SER 19 HB3 0.13 -0.11 0.04 -0.04 3.93 3.95 1n87A4 ARG 20 H 0.02 0.37 0.12 -0.55 8.46 8.43 1n87A4 ARG 20 HA -0.04 -0.02 0.16 -0.75 4.34 3.69 1n87A4 ARG 20 HB2 -0.01 0.14 -0.10 -0.04 1.90 1.88 1n87A4 ARG 20 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.86 1n87A4 ARG 20 HG2 -0.01 -0.05 0.00 -0.04 1.67 1.57 1n87A4 ARG 20 HG3 0.00 0.11 -0.10 -0.04 1.67 1.64 1n87A4 ARG 20 HD2 -0.00 0.05 -0.07 -0.04 3.22 3.15 1n87A4 ARG 20 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 1n87A4 THR 21 H -0.10 -0.13 -0.52 -0.55 8.28 6.99 1n87A4 THR 21 HA -0.15 0.18 0.57 -0.75 4.39 4.24 1n87A4 THR 21 HB -0.20 0.05 0.07 -0.04 4.32 4.20 1n87A4 THR 21 HG23 -0.03 0.05 -0.03 -0.04 1.22 1.17 1n87A4 ILE 22 H -0.25 0.22 0.11 -0.55 8.25 7.78 1n87A4 ILE 22 HA -0.44 0.32 0.90 -0.75 4.18 4.21 1n87A4 ILE 22 HB -0.13 0.03 -0.11 -0.04 1.89 1.63 1n87A4 ILE 22 HG12 -0.12 -0.03 -0.09 -0.04 1.49 1.20 1n87A4 ILE 22 HG13 -0.08 0.11 -0.05 -0.04 1.21 1.15 1n87A4 ILE 22 HG23 -0.08 -0.02 -0.05 -0.04 0.93 0.74 1n87A4 ILE 22 HD13 -0.11 0.02 -0.20 -0.04 0.88 0.55 1n87A4 PHE 23 H -0.31 0.91 0.39 -0.55 8.34 8.77 1n87A4 PHE 23 HA -0.01 -0.02 0.42 -0.75 4.62 4.26 1n87A4 PHE 23 HB2 -0.01 0.05 0.05 -0.04 3.15 3.19 1n87A4 PHE 23 HB3 -0.02 -0.24 0.23 -0.04 3.06 2.98 1n87A4 PHE 23 HD2 -0.02 -0.06 -0.17 -0.04 7.28 6.99 1n87A4 PHE 23 HE2 0.00 0.00 -0.24 -0.04 7.38 7.10 1n87A4 PHE 23 HZ 0.01 -0.05 -0.03 -0.04 7.32 7.21 1n87A4 GLU 24 H 0.17 0.03 0.17 -0.55 8.60 8.43 1n87A4 GLU 24 HA 0.07 0.23 0.70 -0.75 4.29 4.54 1n87A4 GLU 24 HB2 0.04 0.09 0.05 -0.04 2.09 2.24 1n87A4 GLU 24 HB3 0.06 -0.03 0.16 -0.04 1.99 2.14 1n87A4 GLU 24 HG2 0.03 0.17 0.01 -0.04 2.34 2.50 1n87A4 GLU 24 HG3 0.03 -0.22 -0.09 -0.04 2.34 2.03 1n87A4 LYS 25 H 0.07 0.72 0.28 -0.55 8.42 8.93 1n87A4 LYS 25 HA 0.08 0.05 0.33 -0.75 4.32 4.02 1n87A4 LYS 25 HB2 0.05 0.25 0.15 -0.04 1.87 2.27 1n87A4 LYS 25 HB3 0.04 -0.09 0.16 -0.04 1.79 1.85 1n87A4 LYS 25 HG2 0.03 -0.04 -0.21 -0.04 1.46 1.20 1n87A4 LYS 25 HG3 0.04 -0.02 0.01 -0.04 1.46 1.46 1n87A4 LYS 25 HD2 0.03 0.06 -0.02 -0.04 1.69 1.72 1n87A4 LYS 25 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1n87A4 LYS 25 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.93 1n87A4 LYS 25 HE3 0.02 0.05 -0.03 -0.04 2.99 2.99 1n87A4 SER 26 H 0.03 0.09 -0.19 -0.55 8.46 7.85 1n87A4 SER 26 HA 0.01 0.13 0.23 -0.75 4.49 4.11 1n87A4 SER 26 HB2 0.01 0.09 0.06 -0.04 3.95 4.07 1n87A4 SER 26 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 1n87A4 LEU 27 H 0.02 0.26 -0.32 -0.55 8.37 7.78 1n87A4 LEU 27 HA -0.00 0.16 0.59 -0.75 4.35 4.34 1n87A4 LEU 27 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.59 1n87A4 LEU 27 HB3 -0.02 0.08 0.06 -0.04 1.64 1.71 1n87A4 LEU 27 HG 0.03 -0.02 0.12 -0.04 1.64 1.73 1n87A4 LEU 27 HD13 0.03 -0.01 0.09 -0.04 0.93 1.00 1n87A4 LEU 27 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 1n87A4 LEU 28 H -0.04 0.39 -0.09 -0.55 8.37 8.08 1n87A4 LEU 28 HA -0.19 0.07 0.43 -0.75 4.35 3.92 1n87A4 LEU 28 HB2 -0.41 -0.03 -0.03 -0.04 1.64 1.13 1n87A4 LEU 28 HB3 -0.06 0.10 0.05 -0.04 1.64 1.69 1n87A4 LEU 28 HG -0.10 -0.04 -0.17 -0.04 1.64 1.29 1n87A4 LEU 28 HD13 -0.65 0.01 -0.03 -0.04 0.93 0.22 1n87A4 LEU 28 HD23 0.02 0.00 -0.20 -0.04 0.89 0.68 1n87A4 GLU 29 H -0.01 0.66 -0.05 -0.55 8.60 8.65 1n87A4 GLU 29 HA -0.01 -0.00 0.32 -0.75 4.29 3.84 1n87A4 GLU 29 HB2 0.01 0.05 0.05 -0.04 2.09 2.16 1n87A4 GLU 29 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 1n87A4 GLU 29 HG2 0.00 0.04 -0.12 -0.04 2.34 2.22 1n87A4 GLU 29 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1n87A4 GLN 30 H 0.01 0.29 -0.40 -0.55 8.47 7.82 1n87A4 GLN 30 HA 0.01 0.06 0.45 -0.75 4.36 4.13 1n87A4 GLN 30 HB2 0.01 0.10 0.18 -0.04 2.15 2.41 1n87A4 GLN 30 HB3 0.03 0.10 0.16 -0.04 2.02 2.28 1n87A4 GLN 30 HG2 0.03 -0.00 -0.10 -0.04 2.40 2.28 1n87A4 GLN 30 HG3 0.01 -0.01 0.04 -0.04 2.39 2.40 1n87A4 GLN 30 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1n87A4 GLN 30 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 1n87A4 TYR 31 H 0.09 0.44 -0.14 -0.55 8.29 8.14 1n87A4 TYR 31 HA -0.05 0.05 0.36 -0.75 4.56 4.17 1n87A4 TYR 31 HB2 -0.09 0.05 0.12 -0.04 3.06 3.10 1n87A4 TYR 31 HB3 -0.13 0.05 0.16 -0.04 2.98 3.02 1n87A4 TYR 31 HD2 -0.09 0.04 -0.05 -0.04 7.15 7.01 1n87A4 TYR 31 HE2 -0.04 -0.03 -0.51 -0.04 6.85 6.23 1n87A4 VAL 32 H 0.01 0.71 -0.11 -0.55 8.24 8.30 1n87A4 VAL 32 HA -0.15 -0.09 0.43 -0.75 4.13 3.57 1n87A4 VAL 32 HB -0.02 0.11 0.02 -0.04 2.12 2.19 1n87A4 VAL 32 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.88 1n87A4 VAL 32 HG23 -0.03 -0.04 0.12 -0.04 0.95 0.95 1n87A4 LYS 33 H -0.04 0.34 -0.31 -0.55 8.42 7.86 1n87A4 LYS 33 HA -0.04 0.13 0.75 -0.75 4.32 4.41 1n87A4 LYS 33 HB2 -0.02 -0.04 0.13 -0.04 1.87 1.90 1n87A4 LYS 33 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 1n87A4 LYS 33 HG2 -0.01 0.17 0.18 -0.04 1.46 1.75 1n87A4 LYS 33 HG3 -0.02 -0.01 -0.14 -0.04 1.46 1.25 1n87A4 LYS 33 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1n87A4 LYS 33 HD3 -0.00 -0.06 -0.04 -0.04 1.68 1.54 1n87A4 LYS 33 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1n87A4 LYS 33 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1n87A4 ASP 34 H -0.08 0.12 -0.28 -0.55 8.40 7.61 1n87A4 ASP 34 HA -0.05 0.08 0.62 -0.75 4.63 4.52 1n87A4 ASP 34 HB2 -0.07 0.08 0.26 -0.04 2.71 2.93 1n87A4 ASP 34 HB3 -0.13 -0.02 0.04 -0.04 2.70 2.54 1n87A4 THR 35 H -0.24 0.32 0.16 -0.55 8.28 7.97 1n87A4 THR 35 HA -0.11 0.21 0.73 -0.75 4.39 4.46 1n87A4 THR 35 HB -0.16 0.01 0.05 -0.04 4.32 4.18 1n87A4 THR 35 HG23 -0.13 0.01 -0.14 -0.04 1.22 0.92 1n87A4 GLY 36 H -0.22 0.11 0.20 -0.55 8.43 7.97 1n87A4 GLY 36 HA2 -0.10 0.08 0.53 -0.51 4.01 4.01 1n87A4 GLY 36 HA3 -0.09 0.11 0.73 -0.51 4.01 4.26 1n87A4 ASN 37 H -0.32 0.03 -0.44 -0.55 8.53 7.26 1n87A4 ASN 37 HA -0.05 0.27 -0.05 -0.75 4.76 4.17 1n87A4 ASN 37 HB2 -0.42 -0.06 -0.12 -0.04 2.88 2.24 1n87A4 ASN 37 HB3 0.03 0.01 -0.17 -0.04 2.79 2.61 1n87A4 ASN 37 HD21 -0.07 -0.04 -0.07 -0.04 7.03 6.80 1n87A4 ASN 37 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.63 1n87A4 ASP 38 H 0.05 0.52 0.04 -0.55 8.40 8.46 1n87A4 ASP 38 HA 0.09 0.12 0.62 -0.75 4.63 4.70 1n87A4 ASP 38 HB2 0.07 -0.20 0.16 -0.04 2.71 2.70 1n87A4 ASP 38 HB3 0.10 -0.10 0.03 -0.04 2.70 2.69 1n87A4 PRO 39 HA -0.28 0.12 0.09 -0.51 4.44 3.86 1n87A4 PRO 39 HB2 0.00 0.01 -0.11 -0.04 2.28 2.14 1n87A4 PRO 39 HB3 -0.33 0.09 -0.00 -0.04 2.02 1.74 1n87A4 PRO 39 HG2 -0.71 -0.06 -0.04 -0.04 2.03 1.19 1n87A4 PRO 39 HG3 -0.45 0.08 -0.01 -0.04 2.03 1.60 1n87A4 PRO 39 HD2 -0.01 0.04 0.12 -0.04 3.68 3.79 1n87A4 PRO 39 HD3 -0.04 0.25 0.20 -0.04 3.65 4.02 1n87A4 ILE 40 H 0.08 -0.11 -0.65 -0.55 8.25 7.02 1n87A4 ILE 40 HA 0.03 0.25 0.82 -0.75 4.18 4.52 1n87A4 ILE 40 HB 0.07 -0.12 0.01 -0.04 1.89 1.81 1n87A4 ILE 40 HG12 0.03 0.09 -0.04 -0.04 1.49 1.54 1n87A4 ILE 40 HG13 0.06 -0.01 -0.53 -0.04 1.21 0.68 1n87A4 ILE 40 HG23 0.03 0.03 -0.09 -0.04 0.93 0.86 1n87A4 ILE 40 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1n87A4 THR 41 H 0.06 -0.09 0.05 -0.55 8.28 7.76 1n87A4 THR 41 HA 0.03 0.23 0.70 -0.75 4.39 4.61 1n87A4 THR 41 HB 0.03 0.04 0.11 -0.04 4.32 4.46 1n87A4 THR 41 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 1n87A4 ASN 42 H 0.08 0.20 -0.07 -0.55 8.53 8.19 1n87A4 ASN 42 HA 0.09 0.08 0.24 -0.75 4.76 4.42 1n87A4 ASN 42 HB2 0.06 -0.04 0.07 -0.04 2.88 2.92 1n87A4 ASN 42 HB3 0.09 0.03 -0.12 -0.04 2.79 2.74 1n87A4 ASN 42 HD21 0.02 -0.04 0.07 -0.04 7.03 7.03 1n87A4 ASN 42 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.66 1n87A4 GLU 43 H 0.04 -0.11 -0.38 -0.55 8.60 7.61 1n87A4 GLU 43 HA 0.01 0.18 0.60 -0.75 4.29 4.32 1n87A4 GLU 43 HB2 0.03 -0.08 0.02 -0.04 2.09 2.01 1n87A4 GLU 43 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 1n87A4 GLU 43 HG2 0.02 0.12 -0.04 -0.04 2.34 2.40 1n87A4 GLU 43 HG3 0.03 -0.13 -0.04 -0.04 2.34 2.16 1n87A4 PRO 44 HA -0.04 -0.03 0.12 -0.51 4.44 3.98 1n87A4 PRO 44 HB2 -0.02 0.02 -0.04 -0.04 2.28 2.19 1n87A4 PRO 44 HB3 -0.03 0.05 0.06 -0.04 2.02 2.07 1n87A4 PRO 44 HG2 -0.01 0.01 0.10 -0.04 2.03 2.10 1n87A4 PRO 44 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1n87A4 PRO 44 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 1n87A4 PRO 44 HD3 -0.01 0.20 0.24 -0.04 3.65 4.04 1n87A4 LEU 45 H -0.04 0.10 -0.20 -0.55 8.37 7.68 1n87A4 LEU 45 HA -0.03 -0.04 0.47 -0.75 4.35 4.00 1n87A4 LEU 45 HB2 -0.01 0.22 0.16 -0.04 1.64 1.98 1n87A4 LEU 45 HB3 -0.01 -0.19 0.05 -0.04 1.64 1.46 1n87A4 LEU 45 HG -0.02 -0.01 0.07 -0.04 1.64 1.64 1n87A4 LEU 45 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.74 1n87A4 LEU 45 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 1n87A4 SER 46 H -0.01 -0.05 0.12 -0.55 8.46 7.97 1n87A4 SER 46 HA 0.03 0.18 0.69 -0.75 4.49 4.64 1n87A4 SER 46 HB2 0.01 0.29 -0.42 -0.04 3.95 3.78 1n87A4 SER 46 HB3 -0.01 -0.12 -0.01 -0.04 3.93 3.75 1n87A4 ILE 47 H 0.00 0.22 0.13 -0.55 8.25 8.05 1n87A4 ILE 47 HA 0.03 0.08 0.32 -0.75 4.18 3.85 1n87A4 ILE 47 HB 0.00 -0.00 0.09 -0.04 1.89 1.93 1n87A4 ILE 47 HG12 0.01 0.07 -0.02 -0.04 1.49 1.50 1n87A4 ILE 47 HG13 0.02 -0.02 0.09 -0.04 1.21 1.25 1n87A4 ILE 47 HG23 -0.00 0.02 0.00 -0.04 0.93 0.91 1n87A4 ILE 47 HD13 0.01 0.01 -0.03 -0.04 0.88 0.82 1n87A4 GLU 48 H 0.01 0.02 -0.24 -0.55 8.60 7.84 1n87A4 GLU 48 HA 0.01 0.13 0.51 -0.75 4.29 4.18 1n87A4 GLU 48 HB2 0.00 -0.00 -0.03 -0.04 2.09 2.02 1n87A4 GLU 48 HB3 0.00 0.07 0.09 -0.04 1.99 2.11 1n87A4 GLU 48 HG2 -0.00 -0.11 0.02 -0.04 2.34 2.21 1n87A4 GLU 48 HG3 -0.00 0.05 0.01 -0.04 2.34 2.37 1n87A4 GLU 49 H 0.02 0.23 -0.54 -0.55 8.60 7.77 1n87A4 GLU 49 HA 0.02 0.17 0.70 -0.75 4.29 4.43 1n87A4 GLU 49 HB2 0.03 0.05 -0.00 -0.04 2.09 2.13 1n87A4 GLU 49 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 1n87A4 GLU 49 HG2 0.02 0.08 -0.12 -0.04 2.34 2.28 1n87A4 GLU 49 HG3 0.01 -0.13 -0.46 -0.04 2.34 1.73 1n87A4 ILE 50 H 0.03 0.14 -0.10 -0.55 8.25 7.77 1n87A4 ILE 50 HA 0.07 0.05 0.41 -0.75 4.18 3.96 1n87A4 ILE 50 HB 0.04 -0.10 0.16 -0.04 1.89 1.95 1n87A4 ILE 50 HG12 0.06 -0.04 -0.22 -0.04 1.49 1.25 1n87A4 ILE 50 HG13 0.10 0.07 -0.02 -0.04 1.21 1.32 1n87A4 ILE 50 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.88 1n87A4 ILE 50 HD13 0.06 -0.03 -0.05 -0.04 0.88 0.81 1n87A4 VAL 51 H 0.06 0.56 0.27 -0.55 8.24 8.59 1n87A4 VAL 51 HA 0.02 0.13 0.72 -0.75 4.13 4.25 1n87A4 VAL 51 HB 0.02 -0.07 0.11 -0.04 2.12 2.13 1n87A4 VAL 51 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1n87A4 VAL 51 HG23 0.02 0.04 -0.09 -0.04 0.95 0.87 1n87A4 GLU 52 H 0.02 0.21 0.02 -0.55 8.60 8.31 1n87A4 GLU 52 HA 0.03 0.06 0.85 -0.75 4.29 4.47 1n87A4 GLU 52 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1n87A4 GLU 52 HB3 0.03 0.05 -0.03 -0.04 1.99 2.00 1n87A4 GLU 52 HG2 0.04 -0.04 -0.05 -0.04 2.34 2.24 1n87A4 GLU 52 HG3 0.03 0.01 -0.05 -0.04 2.34 2.29 1n87A4 ILE 53 H 0.01 0.53 0.24 -0.55 8.25 8.48 1n87A4 ILE 53 HA 0.00 0.05 0.67 -0.75 4.18 4.14 1n87A4 ILE 53 HB -0.00 0.00 0.05 -0.04 1.89 1.90 1n87A4 ILE 53 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.35 1n87A4 ILE 53 HG13 -0.01 -0.00 -0.16 -0.04 1.21 0.99 1n87A4 ILE 53 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 1n87A4 ILE 53 HD13 -0.02 -0.01 -0.20 -0.04 0.88 0.60 1n87A4 VAL 54 H 0.01 0.21 0.09 -0.55 8.24 7.99 1n87A4 VAL 54 HA 0.01 0.05 0.36 -0.75 4.13 3.79 1n87A4 VAL 54 HB 0.01 0.04 0.11 -0.04 2.12 2.24 1n87A4 VAL 54 HG13 0.00 -0.00 0.06 -0.04 0.97 0.99 1n87A4 VAL 54 HG23 0.01 -0.04 -0.00 -0.04 0.95 0.87 1n87A4 PRO 55 HA 0.00 0.14 0.34 -0.51 4.44 4.41 1n87A4 PRO 55 HB2 0.01 0.01 0.11 -0.04 2.28 2.36 1n87A4 PRO 55 HB3 0.01 0.09 0.19 -0.04 2.02 2.26 1n87A4 PRO 55 HG2 0.01 -0.04 0.09 -0.04 2.03 2.04 1n87A4 PRO 55 HG3 0.01 0.08 0.20 -0.04 2.03 2.28 1n87A4 PRO 55 HD2 0.01 0.00 0.24 -0.04 3.68 3.89 1n87A4 PRO 55 HD3 0.01 0.19 0.28 -0.04 3.65 4.10 1n87A4 SER 56 H 0.00 0.05 -0.33 -0.55 8.46 7.63 1n87A4 SER 56 HA 0.00 0.07 0.17 -0.75 4.49 3.98 1n87A4 SER 56 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 1n87A4 SER 56 HB3 0.00 0.01 0.04 -0.04 3.93 3.94