============================================================================= 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 9.704 -7.718 4.276 -99.200 -91.000 TRP 11 1.040 -3.345 -3.733 7.689 -99.200 -91.000 TRP6 11 1.020 -4.885 -3.783 5.830 -99.200 -91.000 TRP 14 1.040 -6.407 -0.945 3.554 -99.200 -91.000 TRP6 14 1.020 -7.022 -1.269 1.281 -99.200 -91.000 PHE 17 1.000 -4.925 4.119 -1.047 -99.200 -91.000 PHE 30 1.000 2.689 10.074 5.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b87A29 VAL 1 HA 0.03 -0.08 0.25 -0.75 4.13 3.58 2b87A29 VAL 1 HB 0.02 -0.01 0.13 -0.04 2.12 2.22 2b87A29 VAL 1 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 2b87A29 VAL 1 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 2b87A29 ASP 2 H 0.09 0.23 0.20 -0.55 8.40 8.37 2b87A29 ASP 2 HA 0.04 0.16 0.56 -0.75 4.63 4.64 2b87A29 ASP 2 HB2 0.04 -0.15 0.16 -0.04 2.71 2.72 2b87A29 ASP 2 HB3 0.04 0.27 -0.09 -0.04 2.70 2.87 2b87A29 ASN 3 H 0.02 0.25 0.13 -0.55 8.53 8.39 2b87A29 ASN 3 HA -0.03 0.22 0.87 -0.75 4.76 5.06 2b87A29 ASN 3 HB2 -0.07 0.07 0.11 -0.04 2.88 2.94 2b87A29 ASN 3 HB3 -0.19 -0.04 0.21 -0.04 2.79 2.73 2b87A29 ASN 3 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2b87A29 ASN 3 HD22 0.01 0.07 -0.08 -0.04 7.74 7.71 2b87A29 LYS 4 H 0.08 0.18 -0.21 -0.55 8.42 7.92 2b87A29 LYS 4 HA -0.03 0.12 0.42 -0.75 4.32 4.08 2b87A29 LYS 4 HB2 0.04 0.06 0.10 -0.04 1.87 2.03 2b87A29 LYS 4 HB3 0.11 0.01 0.08 -0.04 1.79 1.94 2b87A29 LYS 4 HG2 0.05 0.07 -0.03 -0.04 1.46 1.51 2b87A29 LYS 4 HG3 0.05 -0.04 -0.14 -0.04 1.46 1.28 2b87A29 LYS 4 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.66 2b87A29 LYS 4 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 2b87A29 LYS 4 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2b87A29 LYS 4 HE3 -0.00 0.04 -0.00 -0.04 2.99 2.99 2b87A29 PHE 5 H 0.36 0.16 -0.14 -0.55 8.34 8.17 2b87A29 PHE 5 HA 0.03 0.11 0.37 -0.75 4.62 4.38 2b87A29 PHE 5 HB2 0.03 0.05 -0.04 -0.04 3.15 3.15 2b87A29 PHE 5 HB3 0.02 0.04 0.08 -0.04 3.06 3.15 2b87A29 PHE 5 HD2 0.02 -0.03 -0.10 -0.04 7.28 7.12 2b87A29 PHE 5 HE2 0.01 0.14 0.07 -0.04 7.38 7.56 2b87A29 PHE 5 HZ 0.01 0.05 0.03 -0.04 7.32 7.37 2b87A29 ASN 6 H -1.28 0.05 -0.43 -0.55 8.53 6.33 2b87A29 ASN 6 HA -0.51 0.10 0.43 -0.75 4.76 4.03 2b87A29 ASN 6 HB2 -1.07 -0.03 0.13 -0.04 2.88 1.87 2b87A29 ASN 6 HB3 -0.44 0.16 0.17 -0.04 2.79 2.63 2b87A29 ASN 6 HD21 -0.17 -0.01 -0.02 -0.04 7.03 6.79 2b87A29 ASN 6 HD22 -0.11 0.03 -0.03 -0.04 7.74 7.58 2b87A29 LYS 7 H -0.23 0.60 -0.03 -0.55 8.42 8.21 2b87A29 LYS 7 HA -0.11 0.07 0.45 -0.75 4.32 3.98 2b87A29 LYS 7 HB2 -0.13 0.02 0.13 -0.04 1.87 1.85 2b87A29 LYS 7 HB3 -0.09 0.07 0.15 -0.04 1.79 1.88 2b87A29 LYS 7 HG2 -0.21 -0.01 -0.06 -0.04 1.46 1.14 2b87A29 LYS 7 HG3 -0.21 0.00 0.07 -0.04 1.46 1.28 2b87A29 LYS 7 HD2 -0.14 -0.02 0.00 -0.04 1.69 1.49 2b87A29 LYS 7 HD3 -0.24 0.02 -0.01 -0.04 1.68 1.41 2b87A29 LYS 7 HE2 -0.24 0.01 0.00 -0.04 2.99 2.72 2b87A29 LYS 7 HE3 -0.16 -0.01 0.00 -0.04 2.99 2.78 2b87A29 GLU 8 H -0.03 0.68 -0.13 -0.55 8.60 8.58 2b87A29 GLU 8 HA 0.18 0.02 0.48 -0.75 4.29 4.21 2b87A29 GLU 8 HB2 0.09 0.06 0.18 -0.04 2.09 2.37 2b87A29 GLU 8 HB3 0.11 -0.06 0.03 -0.04 1.99 2.03 2b87A29 GLU 8 HG2 0.10 -0.02 0.02 -0.04 2.34 2.39 2b87A29 GLU 8 HG3 0.04 0.10 0.06 -0.04 2.34 2.51 2b87A29 LEU 9 H 0.01 0.62 -0.16 -0.55 8.37 8.29 2b87A29 LEU 9 HA 0.10 -0.02 0.48 -0.75 4.35 4.16 2b87A29 LEU 9 HB2 0.10 -0.00 0.16 -0.04 1.64 1.86 2b87A29 LEU 9 HB3 -0.03 0.06 0.27 -0.04 1.64 1.91 2b87A29 LEU 9 HG 0.07 -0.01 -0.24 -0.04 1.64 1.42 2b87A29 LEU 9 HD13 0.11 0.01 -0.04 -0.04 0.93 0.96 2b87A29 LEU 9 HD23 0.07 -0.01 -0.04 -0.04 0.89 0.87 2b87A29 GLY 10 H 0.05 0.54 -0.27 -0.55 8.43 8.19 2b87A29 GLY 10 HA2 0.12 0.05 0.48 -0.51 4.01 4.15 2b87A29 GLY 10 HA3 0.10 0.05 0.31 -0.51 4.01 3.96 2b87A29 TRP 11 H 0.29 0.64 -0.06 -0.55 7.97 8.30 2b87A29 TRP 11 HA 0.05 0.05 0.57 -0.75 4.62 4.54 2b87A29 TRP 11 HB2 -0.03 0.19 0.14 -0.04 3.23 3.49 2b87A29 TRP 11 HB3 0.02 -0.03 0.06 -0.04 3.23 3.24 2b87A29 TRP 11 HD1 0.02 -0.01 -0.04 -0.04 7.22 7.14 2b87A29 TRP 11 HE1 0.02 0.01 -0.03 -0.04 10.20 10.16 2b87A29 TRP 11 HE3 -0.15 0.04 -0.11 -0.04 7.59 7.34 2b87A29 TRP 11 HZ2 -0.05 0.02 -0.02 -0.04 7.44 7.34 2b87A29 TRP 11 HZ3 -1.43 0.02 -0.02 -0.04 7.13 5.66 2b87A29 TRP 11 HH2 -0.86 0.02 -0.02 -0.04 7.19 6.28 2b87A29 ALA 12 H 0.20 1.01 0.10 -0.55 8.40 9.18 2b87A29 ALA 12 HA -0.02 -0.01 0.38 -0.75 4.34 3.93 2b87A29 ALA 12 HB3 0.06 0.04 0.02 -0.04 1.41 1.49 2b87A29 THR 13 H 0.13 0.34 -0.53 -0.55 8.28 7.67 2b87A29 THR 13 HA 0.13 -0.01 0.31 -0.75 4.39 4.06 2b87A29 THR 13 HB 0.17 0.22 0.18 -0.04 4.32 4.85 2b87A29 THR 13 HG23 0.14 -0.03 -0.08 -0.04 1.22 1.21 2b87A29 TRP 14 H 0.21 0.43 -0.22 -0.55 7.97 7.84 2b87A29 TRP 14 HA -0.15 0.01 0.42 -0.75 4.62 4.15 2b87A29 TRP 14 HB2 -0.11 0.10 0.19 -0.04 3.23 3.37 2b87A29 TRP 14 HB3 -1.19 0.10 0.19 -0.04 3.23 2.28 2b87A29 TRP 14 HD1 -1.15 0.01 -0.19 -0.04 7.22 5.85 2b87A29 TRP 14 HE1 -0.01 -0.00 -0.04 -0.04 10.20 10.11 2b87A29 TRP 14 HE3 -0.18 0.01 0.00 -0.04 7.59 7.39 2b87A29 TRP 14 HZ2 0.08 -0.00 -0.02 -0.04 7.44 7.45 2b87A29 TRP 14 HZ3 -0.17 -0.01 -0.01 -0.04 7.13 6.89 2b87A29 TRP 14 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2b87A29 GLU 15 H -0.25 0.80 0.00 -0.55 8.60 8.61 2b87A29 GLU 15 HA -0.25 0.04 0.38 -0.75 4.29 3.70 2b87A29 GLU 15 HB2 -0.17 0.04 0.16 -0.04 2.09 2.08 2b87A29 GLU 15 HB3 -0.16 -0.02 0.03 -0.04 1.99 1.79 2b87A29 GLU 15 HG2 -0.43 -0.02 -0.01 -0.04 2.34 1.84 2b87A29 GLU 15 HG3 -0.97 0.15 0.02 -0.04 2.34 1.51 2b87A29 ILE 16 H -0.06 0.67 -0.22 -0.55 8.25 8.09 2b87A29 ILE 16 HA -0.09 -0.01 0.44 -0.75 4.18 3.76 2b87A29 ILE 16 HB 0.08 0.18 0.12 -0.04 1.89 2.23 2b87A29 ILE 16 HG12 -0.23 -0.07 -0.00 -0.04 1.49 1.15 2b87A29 ILE 16 HG13 -0.07 0.14 0.07 -0.04 1.21 1.31 2b87A29 ILE 16 HG23 0.17 -0.03 0.00 -0.04 0.93 1.03 2b87A29 ILE 16 HD13 0.04 -0.07 -0.39 -0.04 0.88 0.43 2b87A29 PHE 17 H 0.05 0.37 -0.27 -0.55 8.34 7.93 2b87A29 PHE 17 HA -0.14 -0.06 0.41 -0.75 4.62 4.08 2b87A29 PHE 17 HB2 -0.20 0.24 0.26 -0.04 3.15 3.41 2b87A29 PHE 17 HB3 -0.65 0.09 0.10 -0.04 3.06 2.56 2b87A29 PHE 17 HD2 -0.31 0.03 -0.07 -0.04 7.28 6.89 2b87A29 PHE 17 HE2 -0.11 -0.03 -0.02 -0.04 7.38 7.17 2b87A29 PHE 17 HZ -0.05 -0.04 -0.01 -0.04 7.32 7.18 2b87A29 ASN 18 H -0.22 0.57 -0.22 -0.55 8.53 8.12 2b87A29 ASN 18 HA -0.22 0.06 0.55 -0.75 4.76 4.39 2b87A29 ASN 18 HB2 -0.23 0.03 0.07 -0.04 2.88 2.71 2b87A29 ASN 18 HB3 -0.15 -0.08 0.12 -0.04 2.79 2.63 2b87A29 ASN 18 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 2b87A29 ASN 18 HD22 -0.18 -0.06 -0.04 -0.04 7.74 7.42 2b87A29 LEU 19 H -0.13 0.24 -0.61 -0.55 8.37 7.32 2b87A29 LEU 19 HA -0.08 0.09 0.50 -0.75 4.35 4.10 2b87A29 LEU 19 HB2 -0.08 0.26 0.20 -0.04 1.64 1.98 2b87A29 LEU 19 HB3 -0.06 -0.26 0.05 -0.04 1.64 1.33 2b87A29 LEU 19 HG -0.10 0.24 0.01 -0.04 1.64 1.75 2b87A29 LEU 19 HD13 -0.11 -0.04 -0.25 -0.04 0.93 0.49 2b87A29 LEU 19 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.79 2b87A29 PRO 20 HA -0.06 0.14 0.46 -0.51 4.44 4.47 2b87A29 PRO 20 HB2 -0.03 0.03 0.08 -0.04 2.28 2.31 2b87A29 PRO 20 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 2b87A29 PRO 20 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 2b87A29 PRO 20 HG3 -0.04 0.09 0.10 -0.04 2.03 2.13 2b87A29 PRO 20 HD2 -0.04 0.07 0.10 -0.04 3.68 3.77 2b87A29 PRO 20 HD3 -0.05 0.14 0.27 -0.04 3.65 3.96 2b87A29 ASN 21 H -0.04 -0.09 -0.38 -0.55 8.53 7.47 2b87A29 ASN 21 HA -0.03 0.20 0.70 -0.75 4.76 4.87 2b87A29 ASN 21 HB2 -0.01 -0.08 0.01 -0.04 2.88 2.76 2b87A29 ASN 21 HB3 -0.02 0.09 -0.12 -0.04 2.79 2.71 2b87A29 ASN 21 HD21 -0.02 0.08 -0.13 -0.04 7.03 6.92 2b87A29 ASN 21 HD22 -0.02 -0.09 -0.11 -0.04 7.74 7.48 2b87A29 LEU 22 H -0.04 -0.01 -0.02 -0.55 8.37 7.76 2b87A29 LEU 22 HA 0.02 0.06 0.52 -0.75 4.35 4.20 2b87A29 LEU 22 HB2 -0.02 0.17 0.05 -0.04 1.64 1.80 2b87A29 LEU 22 HB3 0.09 -0.13 0.02 -0.04 1.64 1.58 2b87A29 LEU 22 HG -0.00 -0.09 0.03 -0.04 1.64 1.54 2b87A29 LEU 22 HD13 0.07 0.02 0.05 -0.04 0.93 1.03 2b87A29 LEU 22 HD23 0.13 0.02 -0.16 -0.04 0.89 0.84 2b87A29 ASN 23 H -0.02 0.03 0.20 -0.55 8.53 8.20 2b87A29 ASN 23 HA -0.06 0.31 0.74 -0.75 4.76 4.99 2b87A29 ASN 23 HB2 -0.05 0.07 0.15 -0.04 2.88 3.01 2b87A29 ASN 23 HB3 -0.04 0.16 0.12 -0.04 2.79 2.99 2b87A29 ASN 23 HD21 -0.05 0.15 0.06 -0.04 7.03 7.15 2b87A29 ASN 23 HD22 -0.06 0.04 0.04 -0.04 7.74 7.71 2b87A29 GLY 24 H -0.08 0.24 0.16 -0.55 8.43 8.20 2b87A29 GLY 24 HA2 -0.13 0.15 0.35 -0.51 4.01 3.87 2b87A29 GLY 24 HA3 -0.08 0.09 0.34 -0.51 4.01 3.85 2b87A29 VAL 25 H -0.07 0.08 -0.26 -0.55 8.24 7.44 2b87A29 VAL 25 HA -0.08 0.13 0.46 -0.75 4.13 3.88 2b87A29 VAL 25 HB -0.08 -0.02 0.06 -0.04 2.12 2.04 2b87A29 VAL 25 HG13 -0.09 0.02 -0.09 -0.04 0.97 0.77 2b87A29 VAL 25 HG23 -0.05 0.02 0.01 -0.04 0.95 0.88 2b87A29 GLN 26 H -0.12 0.08 -0.10 -0.55 8.47 7.78 2b87A29 GLN 26 HA -0.46 0.07 0.43 -0.75 4.36 3.64 2b87A29 GLN 26 HB2 -0.06 -0.13 0.22 -0.04 2.15 2.13 2b87A29 GLN 26 HB3 0.03 0.08 0.01 -0.04 2.02 2.09 2b87A29 GLN 26 HG2 -0.18 0.04 0.04 -0.04 2.40 2.26 2b87A29 GLN 26 HG3 -0.19 -0.03 0.03 -0.04 2.39 2.16 2b87A29 GLN 26 HE21 -0.01 0.09 0.03 -0.04 6.97 7.04 2b87A29 GLN 26 HE22 -0.05 -0.04 0.02 -0.04 7.69 7.57 2b87A29 VAL 27 H -0.08 0.65 -0.18 -0.55 8.24 8.08 2b87A29 VAL 27 HA 0.24 0.05 0.34 -0.75 4.13 4.01 2b87A29 VAL 27 HB -0.13 0.04 0.02 -0.04 2.12 2.00 2b87A29 VAL 27 HG13 -0.13 -0.00 -0.18 -0.04 0.97 0.62 2b87A29 VAL 27 HG23 -0.08 0.07 -0.13 -0.04 0.95 0.77 2b87A29 LYS 28 H -0.08 0.48 -0.22 -0.55 8.42 8.04 2b87A29 LYS 28 HA 0.02 0.02 0.41 -0.75 4.32 4.02 2b87A29 LYS 28 HB2 -0.07 0.06 0.26 -0.04 1.87 2.08 2b87A29 LYS 28 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.68 2b87A29 LYS 28 HG2 0.01 -0.06 0.05 -0.04 1.46 1.43 2b87A29 LYS 28 HG3 -0.04 0.07 0.12 -0.04 1.46 1.57 2b87A29 LYS 28 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 2b87A29 LYS 28 HD3 -0.05 -0.06 -0.19 -0.04 1.68 1.35 2b87A29 LYS 28 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 2b87A29 LYS 28 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2b87A29 ALA 29 H -0.21 0.56 -0.34 -0.55 8.40 7.87 2b87A29 ALA 29 HA -0.10 0.01 0.47 -0.75 4.34 3.96 2b87A29 ALA 29 HB3 -0.39 0.04 0.10 -0.04 1.41 1.12 2b87A29 PHE 30 H -0.33 0.70 -0.05 -0.55 8.34 8.10 2b87A29 PHE 30 HA 0.02 -0.00 0.44 -0.75 4.62 4.32 2b87A29 PHE 30 HB2 0.01 0.15 0.16 -0.04 3.15 3.43 2b87A29 PHE 30 HB3 0.02 -0.07 -0.02 -0.04 3.06 2.95 2b87A29 PHE 30 HD2 -0.01 -0.05 -0.08 -0.04 7.28 7.09 2b87A29 PHE 30 HE2 -0.02 -0.05 -0.08 -0.04 7.38 7.19 2b87A29 PHE 30 HZ -0.01 0.02 -0.11 -0.04 7.32 7.18 2b87A29 ILE 31 H 0.12 0.57 -0.27 -0.55 8.25 8.12 2b87A29 ILE 31 HA 0.13 0.02 0.42 -0.75 4.18 4.00 2b87A29 ILE 31 HB 0.09 0.11 0.19 -0.04 1.89 2.23 2b87A29 ILE 31 HG12 0.17 -0.07 0.04 -0.04 1.49 1.60 2b87A29 ILE 31 HG13 0.18 0.20 0.05 -0.04 1.21 1.60 2b87A29 ILE 31 HG23 0.09 -0.03 -0.06 -0.04 0.93 0.89 2b87A29 ILE 31 HD13 0.27 -0.02 -0.07 -0.04 0.88 1.03 2b87A29 ASP 32 H 0.04 0.65 -0.16 -0.55 8.40 8.38 2b87A29 ASP 32 HA 0.04 -0.01 0.40 -0.75 4.63 4.30 2b87A29 ASP 32 HB2 -0.01 0.07 0.26 -0.04 2.71 2.99 2b87A29 ASP 32 HB3 0.01 -0.07 0.04 -0.04 2.70 2.64 2b87A29 SER 33 H 0.06 0.73 -0.23 -0.55 8.46 8.47 2b87A29 SER 33 HA 0.05 -0.00 0.41 -0.75 4.49 4.19 2b87A29 SER 33 HB2 0.14 0.11 0.14 -0.04 3.95 4.30 2b87A29 SER 33 HB3 0.09 -0.08 0.02 -0.04 3.93 3.92 2b87A29 LEU 34 H 0.10 0.41 -0.41 -0.55 8.37 7.92 2b87A29 LEU 34 HA 0.09 0.06 0.30 -0.75 4.35 4.05 2b87A29 LEU 34 HB2 0.11 0.13 0.35 -0.04 1.64 2.19 2b87A29 LEU 34 HB3 0.10 -0.04 0.02 -0.04 1.64 1.67 2b87A29 LEU 34 HG 0.10 -0.10 0.06 -0.04 1.64 1.66 2b87A29 LEU 34 HD13 0.13 -0.03 -0.22 -0.04 0.93 0.76 2b87A29 LEU 34 HD23 0.10 -0.03 0.14 -0.04 0.89 1.07 2b87A29 ARG 35 H 0.07 0.71 -0.04 -0.55 8.46 8.66 2b87A29 ARG 35 HA 0.07 -0.02 0.34 -0.75 4.34 3.97 2b87A29 ARG 35 HB2 0.05 0.03 -0.03 -0.04 1.90 1.91 2b87A29 ARG 35 HB3 0.05 -0.07 0.05 -0.04 1.80 1.80 2b87A29 ARG 35 HG2 0.07 -0.00 0.07 -0.04 1.67 1.76 2b87A29 ARG 35 HG3 0.06 0.07 0.25 -0.04 1.67 2.00 2b87A29 ARG 35 HD2 0.05 -0.04 -0.13 -0.04 3.22 3.06 2b87A29 ARG 35 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 2b87A29 ASP 36 H 0.05 0.52 -0.25 -0.55 8.40 8.17 2b87A29 ASP 36 HA 0.04 -0.01 0.43 -0.75 4.63 4.32 2b87A29 ASP 36 HB2 0.03 0.08 0.12 -0.04 2.71 2.90 2b87A29 ASP 36 HB3 0.04 0.05 0.08 -0.04 2.70 2.82 2b87A29 ASP 37 H 0.06 0.51 -0.45 -0.55 8.40 7.98 2b87A29 ASP 37 HA 0.05 0.09 0.78 -0.75 4.63 4.78 2b87A29 ASP 37 HB2 0.05 -0.00 0.16 -0.04 2.71 2.88 2b87A29 ASP 37 HB3 0.04 -0.14 0.09 -0.04 2.70 2.64 2b87A29 PRO 38 HA 0.12 0.18 0.58 -0.51 4.44 4.81 2b87A29 PRO 38 HB2 0.36 -0.09 -0.02 -0.04 2.28 2.48 2b87A29 PRO 38 HB3 0.20 0.05 0.09 -0.04 2.02 2.32 2b87A29 PRO 38 HG2 0.15 -0.05 0.07 -0.04 2.03 2.16 2b87A29 PRO 38 HG3 0.14 0.20 0.07 -0.04 2.03 2.39 2b87A29 PRO 38 HD2 0.05 -0.05 0.19 -0.04 3.68 3.83 2b87A29 PRO 38 HD3 0.07 0.38 -0.21 -0.04 3.65 3.85 2b87A29 SER 39 H 0.07 0.25 -0.02 -0.55 8.46 8.21 2b87A29 SER 39 HA 0.10 0.05 0.46 -0.75 4.49 4.35 2b87A29 SER 39 HB2 0.02 0.02 0.08 -0.04 3.95 4.03 2b87A29 SER 39 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 2b87A29 GLN 40 H 0.06 0.16 -0.68 -0.55 8.47 7.46 2b87A29 GLN 40 HA 0.04 0.07 0.52 -0.75 4.36 4.23 2b87A29 GLN 40 HB2 0.04 -0.04 0.02 -0.04 2.15 2.13 2b87A29 GLN 40 HB3 0.06 0.35 -0.02 -0.04 2.02 2.37 2b87A29 GLN 40 HG2 0.05 -0.14 0.06 -0.04 2.40 2.33 2b87A29 GLN 40 HG3 0.04 -0.01 0.05 -0.04 2.39 2.42 2b87A29 GLN 40 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 2b87A29 GLN 40 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 2b87A29 SER 41 H 0.09 0.47 -0.58 -0.55 8.46 7.90 2b87A29 SER 41 HA 0.08 0.08 0.35 -0.75 4.49 4.24 2b87A29 SER 41 HB2 0.09 -0.02 0.04 -0.04 3.95 4.02 2b87A29 SER 41 HB3 0.11 0.16 0.25 -0.04 3.93 4.40 2b87A29 ALA 42 H 0.06 0.26 -0.37 -0.55 8.40 7.80 2b87A29 ALA 42 HA 0.03 0.08 0.43 -0.75 4.34 4.13 2b87A29 ALA 42 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 2b87A29 ASN 43 H 0.03 0.23 -0.27 -0.55 8.53 7.97 2b87A29 ASN 43 HA -0.00 0.07 0.45 -0.75 4.76 4.53 2b87A29 ASN 43 HB2 0.03 0.16 0.23 -0.04 2.88 3.25 2b87A29 ASN 43 HB3 0.03 0.01 -0.02 -0.04 2.79 2.76 2b87A29 ASN 43 HD21 0.03 0.00 0.06 -0.04 7.03 7.08 2b87A29 ASN 43 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 2b87A29 LEU 44 H 0.02 0.53 -0.21 -0.55 8.37 8.16 2b87A29 LEU 44 HA -0.00 0.05 0.50 -0.75 4.35 4.14 2b87A29 LEU 44 HB2 0.06 0.13 0.11 -0.04 1.64 1.90 2b87A29 LEU 44 HB3 0.17 -0.01 0.08 -0.04 1.64 1.84 2b87A29 LEU 44 HG 0.07 0.15 -0.03 -0.04 1.64 1.78 2b87A29 LEU 44 HD13 0.10 0.03 -0.46 -0.04 0.93 0.55 2b87A29 LEU 44 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 2b87A29 LEU 45 H -0.05 0.44 -0.23 -0.55 8.37 7.99 2b87A29 LEU 45 HA -0.18 0.07 0.44 -0.75 4.35 3.93 2b87A29 LEU 45 HB2 -0.03 -0.02 0.17 -0.04 1.64 1.72 2b87A29 LEU 45 HB3 -0.03 0.10 0.26 -0.04 1.64 1.93 2b87A29 LEU 45 HG -0.06 0.02 -0.26 -0.04 1.64 1.30 2b87A29 LEU 45 HD13 -0.10 -0.00 0.01 -0.04 0.93 0.79 2b87A29 LEU 45 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 2b87A29 ALA 46 H -0.08 0.31 -0.46 -0.55 8.40 7.62 2b87A29 ALA 46 HA -0.07 0.04 0.41 -0.75 4.34 3.96 2b87A29 ALA 46 HB3 -0.04 0.09 0.15 -0.04 1.41 1.57 2b87A29 GLU 47 H -0.15 0.59 -0.17 -0.55 8.60 8.32 2b87A29 GLU 47 HA -0.07 0.03 0.41 -0.75 4.29 3.91 2b87A29 GLU 47 HB2 -0.23 0.07 0.27 -0.04 2.09 2.16 2b87A29 GLU 47 HB3 0.07 -0.05 -0.00 -0.04 1.99 1.97 2b87A29 GLU 47 HG2 0.00 0.22 0.08 -0.04 2.34 2.61 2b87A29 GLU 47 HG3 0.11 -0.05 -0.00 -0.04 2.34 2.37 2b87A29 ALA 48 H -0.62 0.59 -0.34 -0.55 8.40 7.47 2b87A29 ALA 48 HA -0.78 -0.02 0.47 -0.75 4.34 3.25 2b87A29 ALA 48 HB3 -0.63 0.04 0.15 -0.04 1.41 0.94 2b87A29 LYS 49 H -0.21 0.70 -0.12 -0.55 8.42 8.23 2b87A29 LYS 49 HA -0.09 0.00 0.39 -0.75 4.32 3.87 2b87A29 LYS 49 HB2 -0.08 0.12 0.19 -0.04 1.87 2.05 2b87A29 LYS 49 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.70 2b87A29 LYS 49 HG2 -0.11 0.12 0.09 -0.04 1.46 1.52 2b87A29 LYS 49 HG3 -0.06 -0.08 -0.03 -0.04 1.46 1.25 2b87A29 LYS 49 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 2b87A29 LYS 49 HD3 -0.06 -0.02 0.03 -0.04 1.68 1.59 2b87A29 LYS 49 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 2b87A29 LYS 49 HE3 -0.08 0.03 -0.07 -0.04 2.99 2.83 2b87A29 LYS 50 H -0.12 0.33 -0.60 -0.55 8.42 7.49 2b87A29 LYS 50 HA -0.03 0.06 0.54 -0.75 4.32 4.14 2b87A29 LYS 50 HB2 -0.04 0.06 0.09 -0.04 1.87 1.95 2b87A29 LYS 50 HB3 -0.03 0.13 0.18 -0.04 1.79 2.03 2b87A29 LYS 50 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.28 2b87A29 LYS 50 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.44 2b87A29 LYS 50 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2b87A29 LYS 50 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2b87A29 LYS 50 HE2 0.02 0.06 0.02 -0.04 2.99 3.05 2b87A29 LYS 50 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 2b87A29 LEU 51 H -0.06 0.64 0.01 -0.55 8.37 8.41 2b87A29 LEU 51 HA 0.05 0.04 0.49 -0.75 4.35 4.18 2b87A29 LEU 51 HB2 0.14 0.08 0.24 -0.04 1.64 2.06 2b87A29 LEU 51 HB3 0.17 -0.08 -0.03 -0.04 1.64 1.67 2b87A29 LEU 51 HG 0.37 -0.09 0.01 -0.04 1.64 1.89 2b87A29 LEU 51 HD13 0.07 -0.00 0.03 -0.04 0.93 0.98 2b87A29 LEU 51 HD23 0.19 -0.04 -0.00 -0.04 0.89 1.00 2b87A29 ASN 52 H -0.03 1.00 -0.00 -0.55 8.53 8.95 2b87A29 ASN 52 HA -0.00 -0.01 0.23 -0.75 4.76 4.23 2b87A29 ASN 52 HB2 -0.04 -0.23 0.02 -0.04 2.88 2.59 2b87A29 ASN 52 HB3 -0.05 0.18 0.08 -0.04 2.79 2.97 2b87A29 ASN 52 HD21 -0.03 -0.06 -0.19 -0.04 7.03 6.71 2b87A29 ASN 52 HD22 -0.03 0.01 -0.12 -0.04 7.74 7.56 2b87A29 ASP 53 H -0.03 0.37 -0.36 -0.55 8.40 7.84 2b87A29 ASP 53 HA -0.02 0.04 0.40 -0.75 4.63 4.30 2b87A29 ASP 53 HB2 -0.02 0.02 0.17 -0.04 2.71 2.84 2b87A29 ASP 53 HB3 -0.02 0.05 0.19 -0.04 2.70 2.88 2b87A29 ALA 54 H -0.00 0.47 -0.29 -0.55 8.40 8.03 2b87A29 ALA 54 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 2b87A29 ALA 54 HB3 0.01 -0.03 0.13 -0.04 1.41 1.48 2b87A29 GLN 55 H 0.00 0.46 -0.34 -0.55 8.47 8.04 2b87A29 GLN 55 HA -0.00 -0.01 0.53 -0.75 4.36 4.13 2b87A29 GLN 55 HB2 -0.00 0.01 0.08 -0.04 2.15 2.20 2b87A29 GLN 55 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.08 2b87A29 GLN 55 HG2 -0.00 -0.09 0.04 -0.04 2.40 2.30 2b87A29 GLN 55 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.32 2b87A29 GLN 55 HE21 -0.00 -0.35 0.11 -0.04 6.97 6.69 2b87A29 GLN 55 HE22 -0.01 -0.03 0.05 -0.04 7.69 7.67 2b87A29 ALA 56 H -0.01 0.09 -0.64 -0.55 8.40 7.29 2b87A29 ALA 56 HA -0.01 0.01 0.62 -0.75 4.34 4.20 2b87A29 ALA 56 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 2b87A29 PRO 57 HA -0.01 -0.01 0.33 -0.51 4.44 4.25 2b87A29 PRO 57 HB2 -0.01 -0.03 -0.07 -0.04 2.28 2.14 2b87A29 PRO 57 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.09 2b87A29 PRO 57 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.05 2b87A29 PRO 57 HG3 -0.01 0.01 0.10 -0.04 2.03 2.08 2b87A29 PRO 57 HD2 -0.01 0.07 0.26 -0.04 3.68 3.97 2b87A29 PRO 57 HD3 -0.01 0.16 0.22 -0.04 3.65 3.98 2b87A29 LYS 58 H -0.01 0.17 0.09 -0.55 8.42 8.11 2b87A29 LYS 58 HA -0.00 0.19 0.57 -0.75 4.32 4.32 2b87A29 LYS 58 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 2b87A29 LYS 58 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.76 2b87A29 LYS 58 HG2 -0.01 0.33 -0.49 -0.04 1.46 1.25 2b87A29 LYS 58 HG3 -0.00 -0.06 -0.04 -0.04 1.46 1.31 2b87A29 LYS 58 HD2 -0.00 -0.16 0.02 -0.04 1.69 1.50 2b87A29 LYS 58 HD3 -0.01 0.09 0.14 -0.04 1.68 1.86 2b87A29 LYS 58 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 2b87A29 LYS 58 HE3 -0.01 -0.19 -0.03 -0.04 2.99 2.72