============================================================================= 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 9.675 -7.625 3.808 -99.200 -91.000 TRP 11 1.040 -3.378 -3.797 7.633 -99.200 -91.000 TRP6 11 1.020 -4.963 -3.719 5.822 -99.200 -91.000 TRP 14 1.040 -6.493 -0.872 3.445 -99.200 -91.000 TRP6 14 1.020 -7.069 -1.048 1.131 -99.200 -91.000 PHE 17 1.000 -4.966 3.948 -1.037 -99.200 -91.000 PHE 30 1.000 2.657 10.070 5.607 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b87A1 VAL 1 HA 0.02 0.05 0.18 -0.75 4.13 3.62 2b87A1 VAL 1 HB 0.01 -0.11 0.12 -0.04 2.12 2.09 2b87A1 VAL 1 HG13 -0.01 0.04 0.04 -0.04 0.97 0.99 2b87A1 VAL 1 HG23 -0.01 -0.04 -0.15 -0.04 0.95 0.71 2b87A1 ASP 2 H 0.03 0.17 0.12 -0.55 8.40 8.18 2b87A1 ASP 2 HA 0.08 0.14 0.47 -0.75 4.63 4.57 2b87A1 ASP 2 HB2 0.08 0.05 0.09 -0.04 2.71 2.89 2b87A1 ASP 2 HB3 0.04 0.04 0.15 -0.04 2.70 2.89 2b87A1 ASN 3 H 0.05 0.11 -0.19 -0.55 8.53 7.95 2b87A1 ASN 3 HA 0.04 0.15 0.60 -0.75 4.76 4.79 2b87A1 ASN 3 HB2 -0.05 0.06 0.02 -0.04 2.88 2.86 2b87A1 ASN 3 HB3 -0.13 -0.01 0.15 -0.04 2.79 2.75 2b87A1 ASN 3 HD21 0.07 0.01 -0.03 -0.04 7.03 7.05 2b87A1 ASN 3 HD22 0.06 0.05 -0.04 -0.04 7.74 7.77 2b87A1 LYS 4 H 0.10 0.49 -0.73 -0.55 8.42 7.72 2b87A1 LYS 4 HA -0.01 0.04 0.35 -0.75 4.32 3.95 2b87A1 LYS 4 HB2 0.05 0.34 0.16 -0.04 1.87 2.37 2b87A1 LYS 4 HB3 0.11 -0.03 0.10 -0.04 1.79 1.93 2b87A1 LYS 4 HG2 0.06 -0.08 -0.16 -0.04 1.46 1.23 2b87A1 LYS 4 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2b87A1 LYS 4 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 2b87A1 LYS 4 HD3 0.04 0.13 0.04 -0.04 1.68 1.84 2b87A1 LYS 4 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2b87A1 LYS 4 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.98 2b87A1 PHE 5 H 0.40 0.26 -0.18 -0.55 8.34 8.27 2b87A1 PHE 5 HA 0.03 0.09 0.39 -0.75 4.62 4.37 2b87A1 PHE 5 HB2 0.02 0.01 -0.02 -0.04 3.15 3.13 2b87A1 PHE 5 HB3 0.02 0.06 0.10 -0.04 3.06 3.19 2b87A1 PHE 5 HD2 0.02 0.05 -0.03 -0.04 7.28 7.28 2b87A1 PHE 5 HE2 0.01 0.06 0.02 -0.04 7.38 7.44 2b87A1 PHE 5 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 2b87A1 ASN 6 H -1.20 0.13 -0.36 -0.55 8.53 6.55 2b87A1 ASN 6 HA -0.54 0.08 0.43 -0.75 4.76 3.97 2b87A1 ASN 6 HB2 -0.97 -0.02 0.12 -0.04 2.88 1.96 2b87A1 ASN 6 HB3 -0.42 0.16 0.16 -0.04 2.79 2.64 2b87A1 ASN 6 HD21 -0.17 -0.01 -0.04 -0.04 7.03 6.78 2b87A1 ASN 6 HD22 -0.12 0.01 -0.04 -0.04 7.74 7.55 2b87A1 LYS 7 H -0.23 0.64 -0.08 -0.55 8.42 8.20 2b87A1 LYS 7 HA -0.12 0.04 0.40 -0.75 4.32 3.88 2b87A1 LYS 7 HB2 -0.12 0.04 0.10 -0.04 1.87 1.84 2b87A1 LYS 7 HB3 -0.07 0.12 0.14 -0.04 1.79 1.93 2b87A1 LYS 7 HG2 -0.18 -0.01 -0.05 -0.04 1.46 1.18 2b87A1 LYS 7 HG3 -0.19 -0.02 0.06 -0.04 1.46 1.27 2b87A1 LYS 7 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.49 2b87A1 LYS 7 HD3 -0.13 0.01 -0.02 -0.04 1.68 1.50 2b87A1 LYS 7 HE2 -0.17 -0.01 -0.01 -0.04 2.99 2.76 2b87A1 LYS 7 HE3 -0.15 0.00 -0.02 -0.04 2.99 2.79 2b87A1 GLU 8 H -0.03 0.68 -0.16 -0.55 8.60 8.54 2b87A1 GLU 8 HA 0.16 0.03 0.52 -0.75 4.29 4.24 2b87A1 GLU 8 HB2 0.08 0.07 0.18 -0.04 2.09 2.39 2b87A1 GLU 8 HB3 0.10 -0.08 0.04 -0.04 1.99 2.01 2b87A1 GLU 8 HG2 0.10 -0.04 0.01 -0.04 2.34 2.37 2b87A1 GLU 8 HG3 0.04 0.11 0.05 -0.04 2.34 2.51 2b87A1 LEU 9 H -0.00 0.67 -0.11 -0.55 8.37 8.38 2b87A1 LEU 9 HA 0.09 -0.03 0.47 -0.75 4.35 4.13 2b87A1 LEU 9 HB2 0.07 0.00 0.16 -0.04 1.64 1.83 2b87A1 LEU 9 HB3 -0.06 0.05 0.28 -0.04 1.64 1.86 2b87A1 LEU 9 HG 0.06 -0.02 -0.24 -0.04 1.64 1.40 2b87A1 LEU 9 HD13 0.10 0.01 -0.03 -0.04 0.93 0.96 2b87A1 LEU 9 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2b87A1 GLY 10 H 0.04 0.57 -0.29 -0.55 8.43 8.19 2b87A1 GLY 10 HA2 0.12 0.05 0.47 -0.51 4.01 4.14 2b87A1 GLY 10 HA3 0.09 0.07 0.29 -0.51 4.01 3.95 2b87A1 TRP 11 H 0.29 0.48 -0.14 -0.55 7.97 8.05 2b87A1 TRP 11 HA 0.07 0.04 0.58 -0.75 4.62 4.56 2b87A1 TRP 11 HB2 -0.02 0.23 0.20 -0.04 3.23 3.60 2b87A1 TRP 11 HB3 0.03 -0.02 0.08 -0.04 3.23 3.28 2b87A1 TRP 11 HD1 0.02 -0.00 -0.03 -0.04 7.22 7.16 2b87A1 TRP 11 HE1 0.02 0.01 -0.02 -0.04 10.20 10.17 2b87A1 TRP 11 HE3 -0.11 0.03 -0.11 -0.04 7.59 7.37 2b87A1 TRP 11 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.38 2b87A1 TRP 11 HZ3 -1.45 0.02 -0.02 -0.04 7.13 5.64 2b87A1 TRP 11 HH2 -0.71 0.02 -0.03 -0.04 7.19 6.43 2b87A1 ALA 12 H 0.20 1.06 0.08 -0.55 8.40 9.19 2b87A1 ALA 12 HA -0.02 -0.00 0.38 -0.75 4.34 3.94 2b87A1 ALA 12 HB3 0.06 0.06 -0.01 -0.04 1.41 1.48 2b87A1 THR 13 H 0.13 0.34 -0.52 -0.55 8.28 7.69 2b87A1 THR 13 HA 0.12 -0.02 0.31 -0.75 4.39 4.05 2b87A1 THR 13 HB 0.16 0.22 0.21 -0.04 4.32 4.87 2b87A1 THR 13 HG23 0.12 -0.03 -0.09 -0.04 1.22 1.19 2b87A1 TRP 14 H 0.23 0.48 -0.18 -0.55 7.97 7.95 2b87A1 TRP 14 HA -0.13 0.01 0.42 -0.75 4.62 4.16 2b87A1 TRP 14 HB2 -0.01 0.10 0.17 -0.04 3.23 3.45 2b87A1 TRP 14 HB3 -1.17 0.07 0.16 -0.04 3.23 2.25 2b87A1 TRP 14 HD1 -1.13 0.01 -0.17 -0.04 7.22 5.88 2b87A1 TRP 14 HE1 0.04 -0.00 -0.04 -0.04 10.20 10.15 2b87A1 TRP 14 HE3 -0.22 0.01 -0.01 -0.04 7.59 7.33 2b87A1 TRP 14 HZ2 0.09 -0.00 -0.02 -0.04 7.44 7.46 2b87A1 TRP 14 HZ3 -0.21 -0.01 -0.02 -0.04 7.13 6.85 2b87A1 TRP 14 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 2b87A1 GLU 15 H -0.25 0.84 -0.00 -0.55 8.60 8.63 2b87A1 GLU 15 HA -0.28 0.03 0.38 -0.75 4.29 3.67 2b87A1 GLU 15 HB2 -0.18 0.06 0.17 -0.04 2.09 2.10 2b87A1 GLU 15 HB3 -0.18 -0.03 0.03 -0.04 1.99 1.77 2b87A1 GLU 15 HG2 -0.45 -0.03 0.00 -0.04 2.34 1.82 2b87A1 GLU 15 HG3 -0.98 0.12 0.04 -0.04 2.34 1.49 2b87A1 ILE 16 H -0.06 0.62 -0.24 -0.55 8.25 8.02 2b87A1 ILE 16 HA -0.08 -0.01 0.44 -0.75 4.18 3.77 2b87A1 ILE 16 HB 0.08 0.18 0.13 -0.04 1.89 2.24 2b87A1 ILE 16 HG12 -0.22 -0.08 0.02 -0.04 1.49 1.16 2b87A1 ILE 16 HG13 -0.07 0.17 0.09 -0.04 1.21 1.36 2b87A1 ILE 16 HG23 0.19 -0.03 0.00 -0.04 0.93 1.06 2b87A1 ILE 16 HD13 0.03 -0.06 -0.38 -0.04 0.88 0.43 2b87A1 PHE 17 H 0.05 0.37 -0.28 -0.55 8.34 7.93 2b87A1 PHE 17 HA -0.16 -0.06 0.40 -0.75 4.62 4.05 2b87A1 PHE 17 HB2 -0.21 0.22 0.27 -0.04 3.15 3.38 2b87A1 PHE 17 HB3 -0.73 0.09 0.09 -0.04 3.06 2.47 2b87A1 PHE 17 HD2 -0.38 0.03 -0.06 -0.04 7.28 6.83 2b87A1 PHE 17 HE2 -0.11 -0.03 -0.03 -0.04 7.38 7.17 2b87A1 PHE 17 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.19 2b87A1 ASN 18 H -0.24 0.53 -0.26 -0.55 8.53 8.01 2b87A1 ASN 18 HA -0.24 0.06 0.56 -0.75 4.76 4.39 2b87A1 ASN 18 HB2 -0.24 0.03 0.07 -0.04 2.88 2.70 2b87A1 ASN 18 HB3 -0.16 -0.08 0.12 -0.04 2.79 2.63 2b87A1 ASN 18 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2b87A1 ASN 18 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.58 2b87A1 LEU 19 H -0.13 0.25 -0.55 -0.55 8.37 7.40 2b87A1 LEU 19 HA -0.08 0.09 0.49 -0.75 4.35 4.09 2b87A1 LEU 19 HB2 -0.07 0.23 0.21 -0.04 1.64 1.97 2b87A1 LEU 19 HB3 -0.05 -0.25 0.04 -0.04 1.64 1.33 2b87A1 LEU 19 HG -0.10 0.25 0.01 -0.04 1.64 1.76 2b87A1 LEU 19 HD13 -0.11 -0.02 -0.24 -0.04 0.93 0.52 2b87A1 LEU 19 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.80 2b87A1 PRO 20 HA -0.06 0.13 0.42 -0.51 4.44 4.42 2b87A1 PRO 20 HB2 -0.03 0.02 0.09 -0.04 2.28 2.32 2b87A1 PRO 20 HB3 -0.04 0.00 0.14 -0.04 2.02 2.08 2b87A1 PRO 20 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 2b87A1 PRO 20 HG3 -0.04 0.09 0.11 -0.04 2.03 2.15 2b87A1 PRO 20 HD2 -0.04 0.06 0.12 -0.04 3.68 3.77 2b87A1 PRO 20 HD3 -0.06 0.16 0.29 -0.04 3.65 4.00 2b87A1 ASN 21 H -0.04 -0.08 -0.49 -0.55 8.53 7.37 2b87A1 ASN 21 HA -0.03 0.20 0.70 -0.75 4.76 4.88 2b87A1 ASN 21 HB2 -0.02 -0.13 -0.03 -0.04 2.88 2.66 2b87A1 ASN 21 HB3 -0.01 0.02 -0.10 -0.04 2.79 2.65 2b87A1 ASN 21 HD21 -0.02 -0.12 0.01 -0.04 7.03 6.85 2b87A1 ASN 21 HD22 -0.02 0.06 0.03 -0.04 7.74 7.77 2b87A1 LEU 22 H -0.03 0.01 -0.01 -0.55 8.37 7.79 2b87A1 LEU 22 HA 0.02 0.06 0.55 -0.75 4.35 4.23 2b87A1 LEU 22 HB2 -0.01 0.17 0.06 -0.04 1.64 1.83 2b87A1 LEU 22 HB3 0.09 -0.14 0.03 -0.04 1.64 1.58 2b87A1 LEU 22 HG 0.01 -0.09 0.02 -0.04 1.64 1.54 2b87A1 LEU 22 HD13 0.09 0.03 0.04 -0.04 0.93 1.05 2b87A1 LEU 22 HD23 0.15 0.02 -0.14 -0.04 0.89 0.88 2b87A1 ASN 23 H -0.02 0.03 0.21 -0.55 8.53 8.20 2b87A1 ASN 23 HA -0.06 0.32 0.76 -0.75 4.76 5.02 2b87A1 ASN 23 HB2 -0.05 -0.01 0.17 -0.04 2.88 2.96 2b87A1 ASN 23 HB3 -0.04 0.19 0.10 -0.04 2.79 3.00 2b87A1 ASN 23 HD21 -0.05 0.12 0.05 -0.04 7.03 7.11 2b87A1 ASN 23 HD22 -0.06 0.03 0.04 -0.04 7.74 7.70 2b87A1 GLY 24 H -0.07 0.24 0.16 -0.55 8.43 8.21 2b87A1 GLY 24 HA2 -0.12 0.15 0.35 -0.51 4.01 3.87 2b87A1 GLY 24 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 2b87A1 VAL 25 H -0.07 0.05 -0.37 -0.55 8.24 7.30 2b87A1 VAL 25 HA -0.08 0.14 0.50 -0.75 4.13 3.93 2b87A1 VAL 25 HB -0.08 -0.03 0.07 -0.04 2.12 2.04 2b87A1 VAL 25 HG13 -0.09 0.02 -0.10 -0.04 0.97 0.76 2b87A1 VAL 25 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.87 2b87A1 GLN 26 H -0.12 0.09 -0.04 -0.55 8.47 7.85 2b87A1 GLN 26 HA -0.47 0.08 0.43 -0.75 4.36 3.64 2b87A1 GLN 26 HB2 -0.05 -0.12 0.22 -0.04 2.15 2.16 2b87A1 GLN 26 HB3 -0.01 0.07 0.01 -0.04 2.02 2.06 2b87A1 GLN 26 HG2 -0.14 0.05 0.04 -0.04 2.40 2.32 2b87A1 GLN 26 HG3 -0.17 -0.04 0.03 -0.04 2.39 2.17 2b87A1 GLN 26 HE21 -0.02 0.11 0.05 -0.04 6.97 7.06 2b87A1 GLN 26 HE22 -0.06 -0.06 0.04 -0.04 7.69 7.57 2b87A1 VAL 27 H -0.08 0.59 -0.18 -0.55 8.24 8.02 2b87A1 VAL 27 HA 0.26 0.05 0.34 -0.75 4.13 4.03 2b87A1 VAL 27 HB -0.11 0.02 -0.01 -0.04 2.12 1.98 2b87A1 VAL 27 HG13 -0.07 -0.00 -0.21 -0.04 0.97 0.65 2b87A1 VAL 27 HG23 -0.06 0.07 -0.11 -0.04 0.95 0.81 2b87A1 LYS 28 H -0.08 0.37 -0.32 -0.55 8.42 7.83 2b87A1 LYS 28 HA 0.02 0.02 0.40 -0.75 4.32 4.01 2b87A1 LYS 28 HB2 -0.04 0.17 0.22 -0.04 1.87 2.18 2b87A1 LYS 28 HB3 -0.07 0.05 0.22 -0.04 1.79 1.95 2b87A1 LYS 28 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.28 2b87A1 LYS 28 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 2b87A1 LYS 28 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.63 2b87A1 LYS 28 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 2b87A1 LYS 28 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2b87A1 LYS 28 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2b87A1 ALA 29 H -0.21 0.53 -0.34 -0.55 8.40 7.84 2b87A1 ALA 29 HA -0.10 0.01 0.47 -0.75 4.34 3.97 2b87A1 ALA 29 HB3 -0.39 0.04 0.10 -0.04 1.41 1.12 2b87A1 PHE 30 H -0.34 0.72 -0.04 -0.55 8.34 8.12 2b87A1 PHE 30 HA 0.02 -0.01 0.42 -0.75 4.62 4.30 2b87A1 PHE 30 HB2 0.01 0.15 0.15 -0.04 3.15 3.42 2b87A1 PHE 30 HB3 0.02 -0.07 -0.03 -0.04 3.06 2.93 2b87A1 PHE 30 HD2 -0.01 -0.06 -0.09 -0.04 7.28 7.08 2b87A1 PHE 30 HE2 -0.02 -0.04 -0.08 -0.04 7.38 7.20 2b87A1 PHE 30 HZ -0.01 0.02 -0.12 -0.04 7.32 7.17 2b87A1 ILE 31 H 0.12 0.57 -0.29 -0.55 8.25 8.10 2b87A1 ILE 31 HA 0.13 0.02 0.42 -0.75 4.18 3.99 2b87A1 ILE 31 HB 0.09 0.12 0.17 -0.04 1.89 2.23 2b87A1 ILE 31 HG12 0.17 -0.07 0.04 -0.04 1.49 1.59 2b87A1 ILE 31 HG13 0.18 0.21 0.05 -0.04 1.21 1.60 2b87A1 ILE 31 HG23 0.09 -0.03 -0.06 -0.04 0.93 0.89 2b87A1 ILE 31 HD13 0.27 -0.02 -0.06 -0.04 0.88 1.03 2b87A1 ASP 32 H 0.04 0.58 -0.19 -0.55 8.40 8.29 2b87A1 ASP 32 HA 0.04 -0.01 0.39 -0.75 4.63 4.29 2b87A1 ASP 32 HB2 -0.01 0.08 0.29 -0.04 2.71 3.03 2b87A1 ASP 32 HB3 0.01 -0.05 -0.00 -0.04 2.70 2.61 2b87A1 SER 33 H 0.06 0.75 -0.20 -0.55 8.46 8.52 2b87A1 SER 33 HA 0.05 -0.01 0.39 -0.75 4.49 4.17 2b87A1 SER 33 HB2 0.15 0.12 0.14 -0.04 3.95 4.31 2b87A1 SER 33 HB3 0.10 -0.08 0.01 -0.04 3.93 3.92 2b87A1 LEU 34 H 0.10 0.48 -0.36 -0.55 8.37 8.05 2b87A1 LEU 34 HA 0.09 0.04 0.28 -0.75 4.35 4.01 2b87A1 LEU 34 HB2 0.11 0.14 0.34 -0.04 1.64 2.18 2b87A1 LEU 34 HB3 0.09 -0.04 0.01 -0.04 1.64 1.66 2b87A1 LEU 34 HG 0.10 -0.10 0.06 -0.04 1.64 1.65 2b87A1 LEU 34 HD13 0.12 -0.03 -0.23 -0.04 0.93 0.76 2b87A1 LEU 34 HD23 0.10 -0.03 0.13 -0.04 0.89 1.05 2b87A1 ARG 35 H 0.07 0.73 -0.06 -0.55 8.46 8.65 2b87A1 ARG 35 HA 0.07 -0.03 0.34 -0.75 4.34 3.97 2b87A1 ARG 35 HB2 0.05 0.03 -0.02 -0.04 1.90 1.92 2b87A1 ARG 35 HB3 0.05 -0.07 0.05 -0.04 1.80 1.79 2b87A1 ARG 35 HG2 0.06 -0.02 0.06 -0.04 1.67 1.73 2b87A1 ARG 35 HG3 0.05 0.09 0.22 -0.04 1.67 1.99 2b87A1 ARG 35 HD2 0.05 -0.04 -0.13 -0.04 3.22 3.06 2b87A1 ARG 35 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 2b87A1 ASP 36 H 0.05 0.56 -0.23 -0.55 8.40 8.23 2b87A1 ASP 36 HA 0.04 -0.03 0.41 -0.75 4.63 4.30 2b87A1 ASP 36 HB2 0.03 0.05 0.11 -0.04 2.71 2.86 2b87A1 ASP 36 HB3 0.04 0.07 0.10 -0.04 2.70 2.87 2b87A1 ASP 37 H 0.06 0.55 -0.43 -0.55 8.40 8.03 2b87A1 ASP 37 HA 0.05 0.09 0.72 -0.75 4.63 4.73 2b87A1 ASP 37 HB2 0.04 0.05 -0.17 -0.04 2.71 2.59 2b87A1 ASP 37 HB3 0.05 0.01 0.14 -0.04 2.70 2.85 2b87A1 PRO 38 HA 0.12 0.17 0.57 -0.51 4.44 4.79 2b87A1 PRO 38 HB2 0.40 -0.08 -0.03 -0.04 2.28 2.53 2b87A1 PRO 38 HB3 0.19 0.04 0.09 -0.04 2.02 2.31 2b87A1 PRO 38 HG2 0.21 -0.04 0.07 -0.04 2.03 2.22 2b87A1 PRO 38 HG3 0.16 0.17 0.07 -0.04 2.03 2.39 2b87A1 PRO 38 HD2 0.07 -0.05 0.20 -0.04 3.68 3.86 2b87A1 PRO 38 HD3 0.08 0.38 -0.11 -0.04 3.65 3.96 2b87A1 SER 39 H 0.08 0.23 -0.06 -0.55 8.46 8.17 2b87A1 SER 39 HA 0.10 0.07 0.46 -0.75 4.49 4.37 2b87A1 SER 39 HB2 0.03 0.03 0.03 -0.04 3.95 3.99 2b87A1 SER 39 HB3 0.02 0.03 0.08 -0.04 3.93 4.01 2b87A1 GLN 40 H 0.06 0.17 -0.56 -0.55 8.47 7.59 2b87A1 GLN 40 HA 0.04 0.07 0.51 -0.75 4.36 4.23 2b87A1 GLN 40 HB2 0.04 -0.03 0.02 -0.04 2.15 2.15 2b87A1 GLN 40 HB3 0.06 0.32 -0.02 -0.04 2.02 2.34 2b87A1 GLN 40 HG2 0.05 -0.14 0.06 -0.04 2.40 2.32 2b87A1 GLN 40 HG3 0.03 -0.01 0.06 -0.04 2.39 2.43 2b87A1 GLN 40 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 2b87A1 GLN 40 HE22 0.04 -0.05 -0.05 -0.04 7.69 7.59 2b87A1 SER 41 H 0.08 0.46 -0.64 -0.55 8.46 7.81 2b87A1 SER 41 HA 0.07 0.07 0.34 -0.75 4.49 4.22 2b87A1 SER 41 HB2 0.09 -0.04 0.05 -0.04 3.95 4.01 2b87A1 SER 41 HB3 0.10 0.13 0.25 -0.04 3.93 4.38 2b87A1 ALA 42 H 0.05 0.27 -0.36 -0.55 8.40 7.82 2b87A1 ALA 42 HA 0.02 0.08 0.43 -0.75 4.34 4.12 2b87A1 ALA 42 HB3 0.03 0.03 0.04 -0.04 1.41 1.48 2b87A1 ASN 43 H 0.02 0.23 -0.26 -0.55 8.53 7.98 2b87A1 ASN 43 HA -0.01 0.07 0.45 -0.75 4.76 4.52 2b87A1 ASN 43 HB2 0.03 0.15 0.23 -0.04 2.88 3.24 2b87A1 ASN 43 HB3 0.02 0.01 -0.03 -0.04 2.79 2.75 2b87A1 ASN 43 HD21 0.02 0.00 0.06 -0.04 7.03 7.07 2b87A1 ASN 43 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 2b87A1 LEU 44 H 0.01 0.53 -0.21 -0.55 8.37 8.16 2b87A1 LEU 44 HA -0.01 0.05 0.50 -0.75 4.35 4.14 2b87A1 LEU 44 HB2 0.05 0.14 0.12 -0.04 1.64 1.90 2b87A1 LEU 44 HB3 0.17 -0.01 0.08 -0.04 1.64 1.83 2b87A1 LEU 44 HG 0.06 0.16 -0.04 -0.04 1.64 1.78 2b87A1 LEU 44 HD13 0.09 0.02 -0.47 -0.04 0.93 0.53 2b87A1 LEU 44 HD23 0.15 -0.01 -0.07 -0.04 0.89 0.91 2b87A1 LEU 45 H -0.06 0.46 -0.20 -0.55 8.37 8.03 2b87A1 LEU 45 HA -0.20 0.06 0.42 -0.75 4.35 3.88 2b87A1 LEU 45 HB2 -0.05 -0.01 0.17 -0.04 1.64 1.72 2b87A1 LEU 45 HB3 -0.04 0.10 0.26 -0.04 1.64 1.92 2b87A1 LEU 45 HG -0.07 0.02 -0.27 -0.04 1.64 1.28 2b87A1 LEU 45 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 2b87A1 LEU 45 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.80 2b87A1 ALA 46 H -0.09 0.31 -0.48 -0.55 8.40 7.59 2b87A1 ALA 46 HA -0.08 0.04 0.40 -0.75 4.34 3.94 2b87A1 ALA 46 HB3 -0.04 0.10 0.14 -0.04 1.41 1.57 2b87A1 GLU 47 H -0.17 0.57 -0.19 -0.55 8.60 8.27 2b87A1 GLU 47 HA -0.07 0.03 0.41 -0.75 4.29 3.89 2b87A1 GLU 47 HB2 -0.25 0.11 0.27 -0.04 2.09 2.18 2b87A1 GLU 47 HB3 0.08 -0.06 -0.00 -0.04 1.99 1.97 2b87A1 GLU 47 HG2 -0.01 0.20 0.10 -0.04 2.34 2.59 2b87A1 GLU 47 HG3 0.10 -0.05 0.00 -0.04 2.34 2.35 2b87A1 ALA 48 H -0.67 0.59 -0.35 -0.55 8.40 7.43 2b87A1 ALA 48 HA -0.78 -0.02 0.46 -0.75 4.34 3.24 2b87A1 ALA 48 HB3 -0.55 0.10 0.14 -0.04 1.41 1.05 2b87A1 LYS 49 H -0.22 0.74 -0.06 -0.55 8.42 8.33 2b87A1 LYS 49 HA -0.09 0.01 0.40 -0.75 4.32 3.89 2b87A1 LYS 49 HB2 -0.09 0.11 0.17 -0.04 1.87 2.03 2b87A1 LYS 49 HB3 -0.06 -0.04 0.04 -0.04 1.79 1.69 2b87A1 LYS 49 HG2 -0.08 -0.03 0.03 -0.04 1.46 1.34 2b87A1 LYS 49 HG3 -0.11 0.21 0.07 -0.04 1.46 1.59 2b87A1 LYS 49 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.53 2b87A1 LYS 49 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 2b87A1 LYS 49 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.87 2b87A1 LYS 49 HE3 -0.06 -0.03 -0.07 -0.04 2.99 2.79 2b87A1 LYS 50 H -0.11 0.38 -0.57 -0.55 8.42 7.56 2b87A1 LYS 50 HA -0.03 0.06 0.51 -0.75 4.32 4.10 2b87A1 LYS 50 HB2 -0.04 0.07 0.09 -0.04 1.87 1.95 2b87A1 LYS 50 HB3 -0.03 0.12 0.18 -0.04 1.79 2.02 2b87A1 LYS 50 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.30 2b87A1 LYS 50 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 2b87A1 LYS 50 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2b87A1 LYS 50 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 2b87A1 LYS 50 HE2 0.02 0.06 0.00 -0.04 2.99 3.03 2b87A1 LYS 50 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2b87A1 LEU 51 H -0.04 0.62 -0.01 -0.55 8.37 8.40 2b87A1 LEU 51 HA 0.05 0.04 0.49 -0.75 4.35 4.18 2b87A1 LEU 51 HB2 0.19 0.08 0.25 -0.04 1.64 2.13 2b87A1 LEU 51 HB3 0.18 -0.08 -0.01 -0.04 1.64 1.69 2b87A1 LEU 51 HG 0.35 -0.09 0.02 -0.04 1.64 1.87 2b87A1 LEU 51 HD13 0.07 -0.00 0.04 -0.04 0.93 0.99 2b87A1 LEU 51 HD23 0.21 -0.04 -0.00 -0.04 0.89 1.02 2b87A1 ASN 52 H -0.02 1.01 -0.01 -0.55 8.53 8.96 2b87A1 ASN 52 HA -0.00 -0.01 0.19 -0.75 4.76 4.19 2b87A1 ASN 52 HB2 -0.03 -0.09 0.03 -0.04 2.88 2.76 2b87A1 ASN 52 HB3 -0.05 0.08 0.13 -0.04 2.79 2.92 2b87A1 ASN 52 HD21 -0.03 0.10 -0.21 -0.04 7.03 6.85 2b87A1 ASN 52 HD22 -0.03 0.00 -0.14 -0.04 7.74 7.52 2b87A1 ASP 53 H -0.02 0.49 -0.31 -0.55 8.40 8.00 2b87A1 ASP 53 HA -0.02 0.03 0.38 -0.75 4.63 4.27 2b87A1 ASP 53 HB2 -0.02 0.04 0.17 -0.04 2.71 2.86 2b87A1 ASP 53 HB3 -0.02 0.02 0.18 -0.04 2.70 2.84 2b87A1 ALA 54 H -0.00 0.45 -0.36 -0.55 8.40 7.94 2b87A1 ALA 54 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 2b87A1 ALA 54 HB3 0.01 -0.03 0.14 -0.04 1.41 1.50 2b87A1 GLN 55 H 0.00 0.41 -0.33 -0.55 8.47 8.01 2b87A1 GLN 55 HA -0.00 -0.01 0.58 -0.75 4.36 4.17 2b87A1 GLN 55 HB2 0.00 -0.01 0.09 -0.04 2.15 2.18 2b87A1 GLN 55 HB3 -0.01 -0.03 0.19 -0.04 2.02 2.13 2b87A1 GLN 55 HG2 -0.00 -0.10 0.05 -0.04 2.40 2.31 2b87A1 GLN 55 HG3 0.01 0.00 -0.00 -0.04 2.39 2.36 2b87A1 GLN 55 HE21 -0.01 -0.33 0.11 -0.04 6.97 6.70 2b87A1 GLN 55 HE22 -0.01 -0.02 0.06 -0.04 7.69 7.68 2b87A1 ALA 56 H -0.01 0.10 -0.70 -0.55 8.40 7.25 2b87A1 ALA 56 HA -0.01 0.03 0.67 -0.75 4.34 4.27 2b87A1 ALA 56 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 2b87A1 PRO 57 HA -0.01 0.10 0.51 -0.51 4.44 4.53 2b87A1 PRO 57 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 2b87A1 PRO 57 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.07 2b87A1 PRO 57 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 2b87A1 PRO 57 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2b87A1 PRO 57 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2b87A1 PRO 57 HD3 -0.01 0.15 0.26 -0.04 3.65 4.01 2b87A1 LYS 58 H -0.01 0.06 0.07 -0.55 8.42 7.99 2b87A1 LYS 58 HA -0.01 0.22 0.58 -0.75 4.32 4.36 2b87A1 LYS 58 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.84 2b87A1 LYS 58 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 2b87A1 LYS 58 HG2 -0.01 0.08 -0.64 -0.04 1.46 0.86 2b87A1 LYS 58 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.29 2b87A1 LYS 58 HD2 -0.00 -0.12 -0.02 -0.04 1.69 1.51 2b87A1 LYS 58 HD3 -0.01 0.15 0.07 -0.04 1.68 1.86 2b87A1 LYS 58 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 2b87A1 LYS 58 HE3 -0.01 -0.13 -0.05 -0.04 2.99 2.76