============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 5 1.000 9.427 -7.466 3.577 -99.200 -91.000 TRP 11 1.040 -2.921 -3.841 7.930 -99.200 -91.000 TRP6 11 1.020 -4.591 -4.053 6.212 -99.200 -91.000 TRP 14 1.040 -6.349 -0.999 3.496 -99.200 -91.000 TRP6 14 1.020 -6.941 -1.051 1.181 -99.200 -91.000 PHE 17 1.000 -4.940 3.927 -1.044 -99.200 -91.000 PHE 30 1.000 2.605 10.125 5.581 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b87A17 VAL 1 HA -0.01 -0.08 0.26 -0.75 4.13 3.54 2b87A17 VAL 1 HB 0.01 -0.01 0.11 -0.04 2.12 2.18 2b87A17 VAL 1 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.86 2b87A17 VAL 1 HG23 -0.01 0.00 0.05 -0.04 0.95 0.95 2b87A17 ASP 2 H 0.08 0.23 0.19 -0.55 8.40 8.36 2b87A17 ASP 2 HA 0.06 0.17 0.59 -0.75 4.63 4.70 2b87A17 ASP 2 HB2 0.07 -0.18 0.19 -0.04 2.71 2.75 2b87A17 ASP 2 HB3 0.05 0.28 -0.13 -0.04 2.70 2.85 2b87A17 ASN 3 H 0.05 0.23 0.20 -0.55 8.53 8.46 2b87A17 ASN 3 HA 0.01 0.22 0.87 -0.75 4.76 5.11 2b87A17 ASN 3 HB2 -0.09 0.03 0.15 -0.04 2.88 2.94 2b87A17 ASN 3 HB3 -0.01 0.08 0.03 -0.04 2.79 2.85 2b87A17 ASN 3 HD21 -0.08 0.03 -0.00 -0.04 7.03 6.94 2b87A17 ASN 3 HD22 -0.07 0.04 -0.03 -0.04 7.74 7.64 2b87A17 LYS 4 H 0.07 0.10 0.01 -0.55 8.42 8.05 2b87A17 LYS 4 HA -0.04 0.14 0.45 -0.75 4.32 4.10 2b87A17 LYS 4 HB2 0.03 0.05 0.13 -0.04 1.87 2.03 2b87A17 LYS 4 HB3 0.08 0.02 0.06 -0.04 1.79 1.91 2b87A17 LYS 4 HG2 0.03 -0.02 -0.11 -0.04 1.46 1.31 2b87A17 LYS 4 HG3 -0.01 0.03 0.05 -0.04 1.46 1.49 2b87A17 LYS 4 HD2 0.02 0.03 0.01 -0.04 1.69 1.70 2b87A17 LYS 4 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 2b87A17 LYS 4 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 2b87A17 LYS 4 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 2b87A17 PHE 5 H 0.32 0.14 -0.18 -0.55 8.34 8.06 2b87A17 PHE 5 HA 0.02 0.11 0.36 -0.75 4.62 4.36 2b87A17 PHE 5 HB2 0.02 0.05 -0.01 -0.04 3.15 3.17 2b87A17 PHE 5 HB3 0.01 0.02 0.06 -0.04 3.06 3.11 2b87A17 PHE 5 HD2 0.01 -0.04 -0.14 -0.04 7.28 7.06 2b87A17 PHE 5 HE2 0.01 0.12 0.06 -0.04 7.38 7.54 2b87A17 PHE 5 HZ 0.01 0.04 0.02 -0.04 7.32 7.35 2b87A17 ASN 6 H -1.05 0.08 -0.45 -0.55 8.53 6.56 2b87A17 ASN 6 HA -0.66 0.09 0.44 -0.75 4.76 3.88 2b87A17 ASN 6 HB2 -0.97 0.02 0.11 -0.04 2.88 2.00 2b87A17 ASN 6 HB3 -0.46 0.16 0.18 -0.04 2.79 2.62 2b87A17 ASN 6 HD21 -0.18 -0.00 -0.00 -0.04 7.03 6.80 2b87A17 ASN 6 HD22 -0.14 0.02 -0.05 -0.04 7.74 7.53 2b87A17 LYS 7 H -0.24 0.53 -0.06 -0.55 8.42 8.10 2b87A17 LYS 7 HA -0.18 0.05 0.40 -0.75 4.32 3.83 2b87A17 LYS 7 HB2 -0.16 0.05 0.16 -0.04 1.87 1.88 2b87A17 LYS 7 HB3 -0.13 0.08 0.16 -0.04 1.79 1.86 2b87A17 LYS 7 HG2 -0.35 -0.01 -0.03 -0.04 1.46 1.04 2b87A17 LYS 7 HG3 -0.30 -0.00 0.08 -0.04 1.46 1.19 2b87A17 LYS 7 HD2 -0.16 -0.03 0.00 -0.04 1.69 1.46 2b87A17 LYS 7 HD3 -0.22 0.01 -0.01 -0.04 1.68 1.42 2b87A17 LYS 7 HE2 -0.24 0.00 0.01 -0.04 2.99 2.72 2b87A17 LYS 7 HE3 -0.18 -0.00 -0.00 -0.04 2.99 2.76 2b87A17 GLU 8 H -0.06 0.59 -0.27 -0.55 8.60 8.32 2b87A17 GLU 8 HA 0.15 0.03 0.49 -0.75 4.29 4.21 2b87A17 GLU 8 HB2 0.07 0.08 0.19 -0.04 2.09 2.39 2b87A17 GLU 8 HB3 0.11 -0.07 0.02 -0.04 1.99 2.01 2b87A17 GLU 8 HG2 0.09 -0.02 0.01 -0.04 2.34 2.37 2b87A17 GLU 8 HG3 0.02 0.11 0.02 -0.04 2.34 2.46 2b87A17 LEU 9 H -0.03 0.64 -0.05 -0.55 8.37 8.39 2b87A17 LEU 9 HA 0.10 -0.02 0.48 -0.75 4.35 4.16 2b87A17 LEU 9 HB2 0.06 0.01 0.16 -0.04 1.64 1.84 2b87A17 LEU 9 HB3 -0.09 0.06 0.27 -0.04 1.64 1.84 2b87A17 LEU 9 HG 0.06 -0.01 -0.21 -0.04 1.64 1.43 2b87A17 LEU 9 HD13 0.11 0.01 -0.02 -0.04 0.93 0.99 2b87A17 LEU 9 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.86 2b87A17 GLY 10 H 0.03 0.59 -0.23 -0.55 8.43 8.27 2b87A17 GLY 10 HA2 0.13 0.07 0.48 -0.51 4.01 4.17 2b87A17 GLY 10 HA3 0.09 0.08 0.29 -0.51 4.01 3.95 2b87A17 TRP 11 H 0.31 0.35 -0.27 -0.55 7.97 7.81 2b87A17 TRP 11 HA 0.10 0.03 0.54 -0.75 4.62 4.54 2b87A17 TRP 11 HB2 -0.01 0.30 0.27 -0.04 3.23 3.75 2b87A17 TRP 11 HB3 0.04 -0.01 0.06 -0.04 3.23 3.27 2b87A17 TRP 11 HD1 0.02 -0.01 -0.03 -0.04 7.22 7.16 2b87A17 TRP 11 HE1 0.02 0.01 -0.02 -0.04 10.20 10.17 2b87A17 TRP 11 HE3 -0.08 -0.00 -0.19 -0.04 7.59 7.29 2b87A17 TRP 11 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.39 2b87A17 TRP 11 HZ3 -1.09 0.01 -0.03 -0.04 7.13 5.97 2b87A17 TRP 11 HH2 -0.35 0.02 -0.02 -0.04 7.19 6.79 2b87A17 ALA 12 H 0.24 1.04 0.08 -0.55 8.40 9.21 2b87A17 ALA 12 HA 0.03 0.01 0.38 -0.75 4.34 4.01 2b87A17 ALA 12 HB3 0.09 0.04 -0.03 -0.04 1.41 1.47 2b87A17 THR 13 H 0.17 0.34 -0.50 -0.55 8.28 7.75 2b87A17 THR 13 HA 0.16 -0.02 0.30 -0.75 4.39 4.08 2b87A17 THR 13 HB 0.18 0.12 0.24 -0.04 4.32 4.82 2b87A17 THR 13 HG23 0.16 -0.02 -0.13 -0.04 1.22 1.19 2b87A17 TRP 14 H 0.31 0.59 -0.14 -0.55 7.97 8.18 2b87A17 TRP 14 HA -0.08 0.02 0.44 -0.75 4.62 4.25 2b87A17 TRP 14 HB2 0.08 0.13 0.16 -0.04 3.23 3.56 2b87A17 TRP 14 HB3 -0.71 0.03 0.17 -0.04 3.23 2.67 2b87A17 TRP 14 HD1 -1.02 0.00 -0.15 -0.04 7.22 6.02 2b87A17 TRP 14 HE1 -0.06 -0.00 -0.04 -0.04 10.20 10.05 2b87A17 TRP 14 HE3 -0.26 0.01 -0.01 -0.04 7.59 7.29 2b87A17 TRP 14 HZ2 0.04 -0.00 -0.02 -0.04 7.44 7.41 2b87A17 TRP 14 HZ3 -0.28 -0.01 -0.02 -0.04 7.13 6.78 2b87A17 TRP 14 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 2b87A17 GLU 15 H -0.14 1.01 0.07 -0.55 8.60 8.99 2b87A17 GLU 15 HA -0.27 0.03 0.38 -0.75 4.29 3.68 2b87A17 GLU 15 HB2 -0.15 0.04 0.15 -0.04 2.09 2.08 2b87A17 GLU 15 HB3 -0.18 -0.03 0.03 -0.04 1.99 1.77 2b87A17 GLU 15 HG2 -0.47 -0.02 0.01 -0.04 2.34 1.81 2b87A17 GLU 15 HG3 -0.91 0.07 0.06 -0.04 2.34 1.52 2b87A17 ILE 16 H -0.03 0.60 -0.28 -0.55 8.25 7.99 2b87A17 ILE 16 HA -0.08 -0.02 0.44 -0.75 4.18 3.77 2b87A17 ILE 16 HB 0.10 0.18 0.13 -0.04 1.89 2.25 2b87A17 ILE 16 HG12 -0.22 -0.09 0.02 -0.04 1.49 1.15 2b87A17 ILE 16 HG13 -0.06 0.11 0.10 -0.04 1.21 1.32 2b87A17 ILE 16 HG23 0.19 -0.02 0.01 -0.04 0.93 1.06 2b87A17 ILE 16 HD13 0.05 -0.07 -0.40 -0.04 0.88 0.42 2b87A17 PHE 17 H 0.06 0.31 -0.31 -0.55 8.34 7.85 2b87A17 PHE 17 HA -0.15 -0.06 0.42 -0.75 4.62 4.07 2b87A17 PHE 17 HB2 -0.20 0.23 0.31 -0.04 3.15 3.46 2b87A17 PHE 17 HB3 -0.75 0.06 0.08 -0.04 3.06 2.42 2b87A17 PHE 17 HD2 -0.33 0.04 -0.05 -0.04 7.28 6.90 2b87A17 PHE 17 HE2 -0.08 -0.03 -0.02 -0.04 7.38 7.20 2b87A17 PHE 17 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 2b87A17 ASN 18 H -0.25 0.55 -0.23 -0.55 8.53 8.06 2b87A17 ASN 18 HA -0.25 0.05 0.54 -0.75 4.76 4.35 2b87A17 ASN 18 HB2 -0.29 0.03 0.08 -0.04 2.88 2.66 2b87A17 ASN 18 HB3 -0.19 -0.08 0.11 -0.04 2.79 2.59 2b87A17 ASN 18 HD21 -1.04 0.48 0.08 -0.04 7.03 6.51 2b87A17 ASN 18 HD22 -2.77 -0.13 -0.05 -0.04 7.74 4.75 2b87A17 LEU 19 H -0.14 0.23 -0.60 -0.55 8.37 7.32 2b87A17 LEU 19 HA -0.09 0.09 0.49 -0.75 4.35 4.08 2b87A17 LEU 19 HB2 -0.08 0.25 0.20 -0.04 1.64 1.97 2b87A17 LEU 19 HB3 -0.06 -0.27 0.03 -0.04 1.64 1.30 2b87A17 LEU 19 HG -0.11 0.22 0.00 -0.04 1.64 1.72 2b87A17 LEU 19 HD13 -0.12 -0.03 -0.25 -0.04 0.93 0.49 2b87A17 LEU 19 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 2b87A17 PRO 20 HA -0.07 0.14 0.47 -0.51 4.44 4.47 2b87A17 PRO 20 HB2 -0.04 0.02 0.09 -0.04 2.28 2.32 2b87A17 PRO 20 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 2b87A17 PRO 20 HG2 -0.04 0.00 0.06 -0.04 2.03 2.01 2b87A17 PRO 20 HG3 -0.05 0.10 0.11 -0.04 2.03 2.14 2b87A17 PRO 20 HD2 -0.05 0.07 0.10 -0.04 3.68 3.75 2b87A17 PRO 20 HD3 -0.07 0.14 0.27 -0.04 3.65 3.96 2b87A17 ASN 21 H -0.05 -0.07 -0.47 -0.55 8.53 7.40 2b87A17 ASN 21 HA -0.03 0.20 0.67 -0.75 4.76 4.85 2b87A17 ASN 21 HB2 -0.02 -0.18 -0.06 -0.04 2.88 2.58 2b87A17 ASN 21 HB3 -0.02 -0.00 -0.03 -0.04 2.79 2.70 2b87A17 ASN 21 HD21 -0.03 -0.13 -0.30 -0.04 7.03 6.52 2b87A17 ASN 21 HD22 -0.02 -0.03 -0.11 -0.04 7.74 7.53 2b87A17 LEU 22 H -0.04 0.06 -0.03 -0.55 8.37 7.81 2b87A17 LEU 22 HA 0.03 0.09 0.61 -0.75 4.35 4.32 2b87A17 LEU 22 HB2 -0.01 0.17 0.06 -0.04 1.64 1.82 2b87A17 LEU 22 HB3 0.10 -0.12 0.02 -0.04 1.64 1.60 2b87A17 LEU 22 HG -0.00 -0.10 -0.03 -0.04 1.64 1.47 2b87A17 LEU 22 HD13 0.06 0.02 0.03 -0.04 0.93 1.00 2b87A17 LEU 22 HD23 0.14 0.02 -0.15 -0.04 0.89 0.87 2b87A17 ASN 23 H -0.01 0.05 0.19 -0.55 8.53 8.22 2b87A17 ASN 23 HA -0.05 0.29 0.72 -0.75 4.76 4.97 2b87A17 ASN 23 HB2 -0.04 0.06 0.14 -0.04 2.88 3.00 2b87A17 ASN 23 HB3 -0.03 0.16 0.12 -0.04 2.79 2.99 2b87A17 ASN 23 HD21 -0.04 0.19 0.10 -0.04 7.03 7.24 2b87A17 ASN 23 HD22 -0.08 0.03 0.04 -0.04 7.74 7.69 2b87A17 GLY 24 H -0.07 0.24 0.16 -0.55 8.43 8.21 2b87A17 GLY 24 HA2 -0.12 0.15 0.35 -0.51 4.01 3.88 2b87A17 GLY 24 HA3 -0.08 0.09 0.34 -0.51 4.01 3.86 2b87A17 VAL 25 H -0.07 0.08 -0.24 -0.55 8.24 7.46 2b87A17 VAL 25 HA -0.08 0.12 0.44 -0.75 4.13 3.87 2b87A17 VAL 25 HB -0.08 -0.02 0.05 -0.04 2.12 2.03 2b87A17 VAL 25 HG13 -0.08 0.02 -0.08 -0.04 0.97 0.78 2b87A17 VAL 25 HG23 -0.05 0.02 0.01 -0.04 0.95 0.89 2b87A17 GLN 26 H -0.10 0.07 -0.14 -0.55 8.47 7.76 2b87A17 GLN 26 HA -0.44 0.07 0.44 -0.75 4.36 3.68 2b87A17 GLN 26 HB2 -0.05 -0.12 0.22 -0.04 2.15 2.16 2b87A17 GLN 26 HB3 0.05 0.07 0.01 -0.04 2.02 2.12 2b87A17 GLN 26 HG2 -0.17 0.04 0.04 -0.04 2.40 2.27 2b87A17 GLN 26 HG3 -0.17 -0.03 0.03 -0.04 2.39 2.18 2b87A17 GLN 26 HE21 -0.01 0.09 0.03 -0.04 6.97 7.04 2b87A17 GLN 26 HE22 -0.04 -0.04 0.02 -0.04 7.69 7.58 2b87A17 VAL 27 H -0.06 0.68 -0.16 -0.55 8.24 8.15 2b87A17 VAL 27 HA 0.28 0.04 0.34 -0.75 4.13 4.04 2b87A17 VAL 27 HB -0.11 0.04 0.03 -0.04 2.12 2.05 2b87A17 VAL 27 HG13 -0.09 -0.00 -0.20 -0.04 0.97 0.63 2b87A17 VAL 27 HG23 -0.05 0.07 -0.11 -0.04 0.95 0.81 2b87A17 LYS 28 H -0.07 0.47 -0.25 -0.55 8.42 8.01 2b87A17 LYS 28 HA 0.03 0.02 0.41 -0.75 4.32 4.02 2b87A17 LYS 28 HB2 -0.04 0.14 0.18 -0.04 1.87 2.11 2b87A17 LYS 28 HB3 -0.06 0.05 0.20 -0.04 1.79 1.93 2b87A17 LYS 28 HG2 -0.01 -0.05 -0.07 -0.04 1.46 1.29 2b87A17 LYS 28 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2b87A17 LYS 28 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 2b87A17 LYS 28 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2b87A17 LYS 28 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2b87A17 LYS 28 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2b87A17 ALA 29 H -0.20 0.54 -0.32 -0.55 8.40 7.87 2b87A17 ALA 29 HA -0.10 0.01 0.48 -0.75 4.34 3.97 2b87A17 ALA 29 HB3 -0.39 0.04 0.10 -0.04 1.41 1.13 2b87A17 PHE 30 H -0.34 0.70 -0.05 -0.55 8.34 8.09 2b87A17 PHE 30 HA 0.02 -0.00 0.42 -0.75 4.62 4.30 2b87A17 PHE 30 HB2 0.02 0.16 0.14 -0.04 3.15 3.43 2b87A17 PHE 30 HB3 0.02 -0.08 -0.04 -0.04 3.06 2.93 2b87A17 PHE 30 HD2 -0.00 -0.06 -0.08 -0.04 7.28 7.09 2b87A17 PHE 30 HE2 -0.01 -0.05 -0.09 -0.04 7.38 7.19 2b87A17 PHE 30 HZ -0.01 0.02 -0.11 -0.04 7.32 7.18 2b87A17 ILE 31 H 0.12 0.51 -0.34 -0.55 8.25 8.00 2b87A17 ILE 31 HA 0.14 0.01 0.42 -0.75 4.18 4.00 2b87A17 ILE 31 HB 0.10 0.13 0.19 -0.04 1.89 2.26 2b87A17 ILE 31 HG12 0.18 -0.07 0.04 -0.04 1.49 1.60 2b87A17 ILE 31 HG13 0.19 0.19 0.06 -0.04 1.21 1.61 2b87A17 ILE 31 HG23 0.10 -0.03 -0.07 -0.04 0.93 0.89 2b87A17 ILE 31 HD13 0.28 -0.01 -0.06 -0.04 0.88 1.05 2b87A17 ASP 32 H 0.04 0.63 -0.12 -0.55 8.40 8.40 2b87A17 ASP 32 HA 0.04 -0.01 0.37 -0.75 4.63 4.28 2b87A17 ASP 32 HB2 -0.01 0.07 0.28 -0.04 2.71 3.01 2b87A17 ASP 32 HB3 0.01 -0.05 0.00 -0.04 2.70 2.62 2b87A17 SER 33 H 0.06 0.73 -0.27 -0.55 8.46 8.43 2b87A17 SER 33 HA 0.05 -0.00 0.40 -0.75 4.49 4.19 2b87A17 SER 33 HB2 0.15 0.12 0.15 -0.04 3.95 4.33 2b87A17 SER 33 HB3 0.10 -0.08 0.01 -0.04 3.93 3.92 2b87A17 LEU 34 H 0.11 0.52 -0.27 -0.55 8.37 8.19 2b87A17 LEU 34 HA 0.10 0.01 0.29 -0.75 4.35 3.99 2b87A17 LEU 34 HB2 0.12 0.13 0.36 -0.04 1.64 2.20 2b87A17 LEU 34 HB3 0.10 -0.04 0.01 -0.04 1.64 1.67 2b87A17 LEU 34 HG 0.11 -0.11 0.08 -0.04 1.64 1.68 2b87A17 LEU 34 HD13 0.14 -0.03 -0.26 -0.04 0.93 0.74 2b87A17 LEU 34 HD23 0.11 -0.04 0.14 -0.04 0.89 1.06 2b87A17 ARG 35 H 0.08 0.80 -0.10 -0.55 8.46 8.69 2b87A17 ARG 35 HA 0.07 -0.04 0.31 -0.75 4.34 3.93 2b87A17 ARG 35 HB2 0.05 0.17 0.15 -0.04 1.90 2.23 2b87A17 ARG 35 HB3 0.05 -0.07 -0.01 -0.04 1.80 1.73 2b87A17 ARG 35 HG2 0.06 -0.08 0.00 -0.04 1.67 1.62 2b87A17 ARG 35 HG3 0.07 0.33 -0.01 -0.04 1.67 2.02 2b87A17 ARG 35 HD2 0.05 -0.03 -0.12 -0.04 3.22 3.08 2b87A17 ARG 35 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.20 2b87A17 ASP 36 H 0.06 0.54 -0.25 -0.55 8.40 8.19 2b87A17 ASP 36 HA 0.04 -0.02 0.43 -0.75 4.63 4.32 2b87A17 ASP 36 HB2 0.03 0.04 0.12 -0.04 2.71 2.87 2b87A17 ASP 36 HB3 0.04 0.08 0.14 -0.04 2.70 2.91 2b87A17 ASP 37 H 0.06 0.68 -0.29 -0.55 8.40 8.30 2b87A17 ASP 37 HA 0.05 0.11 0.75 -0.75 4.63 4.79 2b87A17 ASP 37 HB2 0.04 0.06 -0.17 -0.04 2.71 2.60 2b87A17 ASP 37 HB3 0.05 -0.03 0.13 -0.04 2.70 2.82 2b87A17 PRO 38 HA 0.13 0.16 0.57 -0.51 4.44 4.79 2b87A17 PRO 38 HB2 0.42 -0.08 -0.03 -0.04 2.28 2.55 2b87A17 PRO 38 HB3 0.22 0.04 0.10 -0.04 2.02 2.34 2b87A17 PRO 38 HG2 0.20 -0.04 0.07 -0.04 2.03 2.22 2b87A17 PRO 38 HG3 0.17 0.17 0.06 -0.04 2.03 2.39 2b87A17 PRO 38 HD2 0.06 -0.03 0.20 -0.04 3.68 3.87 2b87A17 PRO 38 HD3 0.08 0.39 -0.08 -0.04 3.65 3.99 2b87A17 SER 39 H 0.08 0.24 -0.07 -0.55 8.46 8.16 2b87A17 SER 39 HA 0.11 0.06 0.45 -0.75 4.49 4.36 2b87A17 SER 39 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2b87A17 SER 39 HB3 0.03 0.04 0.02 -0.04 3.93 3.98 2b87A17 GLN 40 H 0.07 0.17 -0.56 -0.55 8.47 7.61 2b87A17 GLN 40 HA 0.05 0.07 0.49 -0.75 4.36 4.21 2b87A17 GLN 40 HB2 0.05 -0.03 0.03 -0.04 2.15 2.15 2b87A17 GLN 40 HB3 0.06 0.34 -0.02 -0.04 2.02 2.36 2b87A17 GLN 40 HG2 0.06 -0.11 0.03 -0.04 2.40 2.33 2b87A17 GLN 40 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 2b87A17 GLN 40 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2b87A17 GLN 40 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 2b87A17 SER 41 H 0.09 0.40 -0.64 -0.55 8.46 7.77 2b87A17 SER 41 HA 0.09 0.07 0.35 -0.75 4.49 4.24 2b87A17 SER 41 HB2 0.10 -0.04 0.07 -0.04 3.95 4.03 2b87A17 SER 41 HB3 0.11 0.12 0.27 -0.04 3.93 4.38 2b87A17 ALA 42 H 0.07 0.28 -0.29 -0.55 8.40 7.91 2b87A17 ALA 42 HA 0.04 0.08 0.42 -0.75 4.34 4.13 2b87A17 ALA 42 HB3 0.05 0.03 0.05 -0.04 1.41 1.49 2b87A17 ASN 43 H 0.03 0.25 -0.34 -0.55 8.53 7.93 2b87A17 ASN 43 HA 0.00 0.07 0.45 -0.75 4.76 4.53 2b87A17 ASN 43 HB2 0.03 -0.04 0.14 -0.04 2.88 2.96 2b87A17 ASN 43 HB3 0.04 0.19 0.11 -0.04 2.79 3.09 2b87A17 ASN 43 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 2b87A17 ASN 43 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 2b87A17 LEU 44 H 0.03 0.52 -0.17 -0.55 8.37 8.20 2b87A17 LEU 44 HA 0.03 0.05 0.49 -0.75 4.35 4.16 2b87A17 LEU 44 HB2 0.07 0.14 0.15 -0.04 1.64 1.96 2b87A17 LEU 44 HB3 0.20 -0.02 0.10 -0.04 1.64 1.88 2b87A17 LEU 44 HG 0.07 0.19 -0.04 -0.04 1.64 1.82 2b87A17 LEU 44 HD13 0.10 0.02 -0.45 -0.04 0.93 0.56 2b87A17 LEU 44 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.93 2b87A17 LEU 45 H -0.04 0.51 -0.18 -0.55 8.37 8.11 2b87A17 LEU 45 HA -0.19 0.06 0.43 -0.75 4.35 3.90 2b87A17 LEU 45 HB2 -0.03 -0.03 0.17 -0.04 1.64 1.72 2b87A17 LEU 45 HB3 -0.02 0.09 0.24 -0.04 1.64 1.91 2b87A17 LEU 45 HG -0.07 0.03 -0.29 -0.04 1.64 1.28 2b87A17 LEU 45 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.77 2b87A17 LEU 45 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 2b87A17 ALA 46 H -0.08 0.27 -0.53 -0.55 8.40 7.51 2b87A17 ALA 46 HA -0.08 0.03 0.40 -0.75 4.34 3.94 2b87A17 ALA 46 HB3 -0.03 0.08 0.16 -0.04 1.41 1.58 2b87A17 GLU 47 H -0.15 0.61 -0.15 -0.55 8.60 8.37 2b87A17 GLU 47 HA -0.07 0.03 0.41 -0.75 4.29 3.91 2b87A17 GLU 47 HB2 -0.19 0.11 0.26 -0.04 2.09 2.23 2b87A17 GLU 47 HB3 0.13 -0.06 -0.00 -0.04 1.99 2.02 2b87A17 GLU 47 HG2 0.01 0.22 0.06 -0.04 2.34 2.59 2b87A17 GLU 47 HG3 0.12 -0.05 0.00 -0.04 2.34 2.37 2b87A17 ALA 48 H -0.64 0.58 -0.33 -0.55 8.40 7.46 2b87A17 ALA 48 HA -0.89 -0.02 0.45 -0.75 4.34 3.13 2b87A17 ALA 48 HB3 -0.58 0.09 0.15 -0.04 1.41 1.03 2b87A17 LYS 49 H -0.22 0.77 -0.07 -0.55 8.42 8.35 2b87A17 LYS 49 HA -0.09 0.00 0.39 -0.75 4.32 3.86 2b87A17 LYS 49 HB2 -0.09 0.12 0.17 -0.04 1.87 2.03 2b87A17 LYS 49 HB3 -0.06 -0.04 0.05 -0.04 1.79 1.70 2b87A17 LYS 49 HG2 -0.08 -0.03 0.03 -0.04 1.46 1.33 2b87A17 LYS 49 HG3 -0.11 0.20 0.07 -0.04 1.46 1.58 2b87A17 LYS 49 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.54 2b87A17 LYS 49 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.57 2b87A17 LYS 49 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 2b87A17 LYS 49 HE3 -0.06 -0.04 -0.07 -0.04 2.99 2.78 2b87A17 LYS 50 H -0.12 0.34 -0.61 -0.55 8.42 7.48 2b87A17 LYS 50 HA -0.03 0.06 0.51 -0.75 4.32 4.11 2b87A17 LYS 50 HB2 -0.04 0.08 0.22 -0.04 1.87 2.09 2b87A17 LYS 50 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.71 2b87A17 LYS 50 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2b87A17 LYS 50 HG3 -0.04 0.16 0.02 -0.04 1.46 1.55 2b87A17 LYS 50 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 2b87A17 LYS 50 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 2b87A17 LYS 50 HE2 -0.02 -0.02 -0.13 -0.04 2.99 2.78 2b87A17 LYS 50 HE3 -0.03 -0.01 -0.47 -0.04 2.99 2.43 2b87A17 LEU 51 H -0.05 0.58 -0.04 -0.55 8.37 8.31 2b87A17 LEU 51 HA 0.05 0.04 0.50 -0.75 4.35 4.18 2b87A17 LEU 51 HB2 0.17 0.08 0.25 -0.04 1.64 2.10 2b87A17 LEU 51 HB3 0.17 -0.08 -0.01 -0.04 1.64 1.69 2b87A17 LEU 51 HG 0.36 -0.09 0.02 -0.04 1.64 1.88 2b87A17 LEU 51 HD13 0.07 -0.00 0.03 -0.04 0.93 0.99 2b87A17 LEU 51 HD23 0.21 -0.04 -0.01 -0.04 0.89 1.01 2b87A17 ASN 52 H -0.03 1.05 0.01 -0.55 8.53 9.02 2b87A17 ASN 52 HA -0.01 0.00 0.13 -0.75 4.76 4.14 2b87A17 ASN 52 HB2 -0.04 -0.20 -0.02 -0.04 2.88 2.58 2b87A17 ASN 52 HB3 -0.06 0.21 0.10 -0.04 2.79 2.99 2b87A17 ASN 52 HD21 -0.04 -0.04 -0.07 -0.04 7.03 6.84 2b87A17 ASN 52 HD22 -0.05 0.24 0.18 -0.04 7.74 8.07 2b87A17 ASP 53 H -0.03 0.48 -0.34 -0.55 8.40 7.96 2b87A17 ASP 53 HA -0.02 0.03 0.39 -0.75 4.63 4.27 2b87A17 ASP 53 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.79 2b87A17 ASP 53 HB3 -0.02 0.03 0.22 -0.04 2.70 2.90 2b87A17 ALA 54 H -0.00 0.48 -0.30 -0.55 8.40 8.03 2b87A17 ALA 54 HA -0.00 -0.01 0.41 -0.75 4.34 3.99 2b87A17 ALA 54 HB3 0.01 -0.03 0.14 -0.04 1.41 1.49 2b87A17 GLN 55 H 0.00 0.50 -0.32 -0.55 8.47 8.11 2b87A17 GLN 55 HA -0.00 -0.02 0.55 -0.75 4.36 4.13 2b87A17 GLN 55 HB2 -0.00 0.04 0.12 -0.04 2.15 2.27 2b87A17 GLN 55 HB3 -0.01 -0.06 0.20 -0.04 2.02 2.11 2b87A17 GLN 55 HG2 -0.00 -0.11 0.04 -0.04 2.40 2.29 2b87A17 GLN 55 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 2b87A17 GLN 55 HE21 -0.00 -0.34 0.09 -0.04 6.97 6.69 2b87A17 GLN 55 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 2b87A17 ALA 56 H -0.01 0.15 -0.70 -0.55 8.40 7.29 2b87A17 ALA 56 HA -0.01 0.04 0.71 -0.75 4.34 4.32 2b87A17 ALA 56 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 2b87A17 PRO 57 HA -0.01 -0.05 0.33 -0.51 4.44 4.20 2b87A17 PRO 57 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 2b87A17 PRO 57 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.06 2b87A17 PRO 57 HG2 -0.01 0.01 0.09 -0.04 2.03 2.07 2b87A17 PRO 57 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2b87A17 PRO 57 HD2 -0.01 0.09 0.29 -0.04 3.68 4.00 2b87A17 PRO 57 HD3 -0.01 0.17 0.23 -0.04 3.65 3.99 2b87A17 LYS 58 H -0.01 0.03 0.09 -0.55 8.42 7.99 2b87A17 LYS 58 HA -0.01 0.18 0.55 -0.75 4.32 4.28 2b87A17 LYS 58 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 2b87A17 LYS 58 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.75 2b87A17 LYS 58 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.38 2b87A17 LYS 58 HG3 -0.01 0.44 -0.46 -0.04 1.46 1.38 2b87A17 LYS 58 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2b87A17 LYS 58 HD3 -0.00 -0.13 -0.01 -0.04 1.68 1.49 2b87A17 LYS 58 HE2 -0.01 -0.16 -0.04 -0.04 2.99 2.74 2b87A17 LYS 58 HE3 -0.01 0.20 -0.02 -0.04 2.99 3.12