============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 26.408 19.135 40.402 -99.200 -91.000 PHE 18 1.000 31.259 20.209 47.235 -99.200 -91.000 TYR 36 0.840 35.954 11.154 28.003 -99.200 -91.000 HIS 40 0.900 31.193 27.040 37.007 -99.200 -91.000 PHE 49 1.000 14.138 26.042 46.557 -99.200 -91.000 HIS 62 0.900 24.161 21.230 31.123 -99.200 -91.000 TYR 75 0.840 22.797 10.585 37.311 -99.200 -91.000 TYR 95 0.840 13.494 23.985 42.426 -99.200 -91.000 TYR 98 0.840 19.219 15.493 37.222 -99.200 -91.000 TYR 99 0.840 19.580 21.370 31.144 -99.200 -91.000 TRP 108 1.040 36.929 17.533 24.750 -99.200 -91.000 TRP6 108 1.020 37.865 15.671 23.638 -99.200 -91.000 PHE 113 1.000 32.812 14.731 23.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3djhA1 PRO 1 HA 0.02 0.09 0.44 -0.51 4.44 4.48 3djhA1 PRO 1 HB2 -0.03 -0.06 -0.09 -0.04 2.28 2.06 3djhA1 PRO 1 HB3 -0.04 -0.03 -0.00 -0.04 2.02 1.91 3djhA1 PRO 1 HG2 -0.07 -0.02 -0.06 -0.04 2.03 1.84 3djhA1 PRO 1 HG3 -0.07 -0.03 0.03 -0.04 2.03 1.92 3djhA1 PRO 1 HD2 -0.04 -0.01 -0.14 -0.04 3.68 3.46 3djhA1 PRO 1 HD3 -0.12 -0.05 0.01 -0.04 3.65 3.44 3djhA1 MET 2 H 0.11 0.59 0.34 -0.55 8.47 8.97 3djhA1 MET 2 HA 0.10 0.34 1.00 -0.75 4.52 5.20 3djhA1 MET 2 HB2 0.07 0.00 -0.02 -0.04 2.15 2.16 3djhA1 MET 2 HB3 0.06 0.06 -0.06 -0.04 2.03 2.05 3djhA1 MET 2 HG2 0.15 0.05 0.17 -0.04 2.63 2.96 3djhA1 MET 2 HG3 0.09 -0.06 -0.02 -0.04 2.56 2.52 3djhA1 MET 2 HE3 0.05 -0.00 -0.11 -0.04 2.10 2.00 3djhA1 PHE 3 H 0.19 0.67 0.36 -0.55 8.34 9.01 3djhA1 PHE 3 HA 0.05 0.36 1.21 -0.75 4.62 5.48 3djhA1 PHE 3 HB2 -0.02 -0.01 -0.02 -0.04 3.15 3.05 3djhA1 PHE 3 HB3 -0.02 -0.03 0.15 -0.04 3.06 3.12 3djhA1 PHE 3 HD2 -0.04 -0.02 -0.08 -0.04 7.28 7.11 3djhA1 PHE 3 HE2 -0.02 -0.05 -0.16 -0.04 7.38 7.11 3djhA1 PHE 3 HZ 0.03 -0.02 -0.15 -0.04 7.32 7.14 3djhA1 ILE 4 H -0.41 0.61 0.40 -0.55 8.25 8.31 3djhA1 ILE 4 HA -0.26 0.30 1.08 -0.75 4.18 4.55 3djhA1 ILE 4 HB -0.12 -0.09 0.12 -0.04 1.89 1.76 3djhA1 ILE 4 HG12 0.10 0.00 -0.11 -0.04 1.49 1.44 3djhA1 ILE 4 HG13 0.06 0.07 -0.35 -0.04 1.21 0.94 3djhA1 ILE 4 HG23 -0.29 -0.00 -0.14 -0.04 0.93 0.45 3djhA1 ILE 4 HD13 0.09 0.01 -0.20 -0.04 0.88 0.74 3djhA1 VAL 5 H -0.31 0.70 0.40 -0.55 8.24 8.48 3djhA1 VAL 5 HA -0.25 0.18 0.96 -0.75 4.13 4.27 3djhA1 VAL 5 HB -0.15 0.01 -0.05 -0.04 2.12 1.88 3djhA1 VAL 5 HG13 0.07 -0.02 0.05 -0.04 0.97 1.02 3djhA1 VAL 5 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.71 3djhA1 ASN 6 H -0.09 0.72 0.31 -0.55 8.53 8.93 3djhA1 ASN 6 HA -0.08 0.22 1.02 -0.75 4.76 5.16 3djhA1 ASN 6 HB2 -0.03 -0.01 0.23 -0.04 2.88 3.03 3djhA1 ASN 6 HB3 -0.03 0.01 0.06 -0.04 2.79 2.78 3djhA1 ASN 6 HD21 -0.10 -0.06 -0.14 -0.04 7.03 6.69 3djhA1 ASN 6 HD22 -0.08 0.33 0.03 -0.04 7.74 7.99 3djhA1 THR 7 H -0.02 0.81 0.36 -0.55 8.28 8.88 3djhA1 THR 7 HA -0.00 0.20 0.95 -0.75 4.39 4.79 3djhA1 THR 7 HB 0.00 0.01 -0.18 -0.04 4.32 4.11 3djhA1 THR 7 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 3djhA1 ASN 8 H -0.00 0.27 0.20 -0.55 8.53 8.44 3djhA1 ASN 8 HA -0.00 0.07 0.83 -0.75 4.76 4.90 3djhA1 ASN 8 HB2 -0.00 0.02 0.16 -0.04 2.88 3.02 3djhA1 ASN 8 HB3 0.00 0.02 0.10 -0.04 2.79 2.87 3djhA1 ASN 8 HD21 -0.00 0.29 -0.51 -0.04 7.03 6.77 3djhA1 ASN 8 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 3djhA1 VAL 9 H -0.02 0.03 -0.10 -0.55 8.24 7.61 3djhA1 VAL 9 HA -0.02 0.13 0.52 -0.75 4.13 4.00 3djhA1 VAL 9 HB -0.03 -0.10 0.03 -0.04 2.12 1.98 3djhA1 VAL 9 HG13 -0.05 0.05 -0.11 -0.04 0.97 0.82 3djhA1 VAL 9 HG23 -0.04 0.02 0.05 -0.04 0.95 0.94 3djhA1 PRO 10 HA -0.01 0.07 0.56 -0.51 4.44 4.55 3djhA1 PRO 10 HB2 -0.01 -0.12 0.05 -0.04 2.28 2.16 3djhA1 PRO 10 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 3djhA1 PRO 10 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.01 3djhA1 PRO 10 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 3djhA1 PRO 10 HD2 -0.03 0.13 0.25 -0.04 3.68 3.99 3djhA1 PRO 10 HD3 -0.02 0.23 0.26 -0.04 3.65 4.09 3djhA1 ARG 11 H -0.00 0.17 0.16 -0.55 8.46 8.23 3djhA1 ARG 11 HA 0.00 0.11 0.38 -0.75 4.34 4.08 3djhA1 ARG 11 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 3djhA1 ARG 11 HB3 0.01 -0.04 0.15 -0.04 1.80 1.87 3djhA1 ARG 11 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 3djhA1 ARG 11 HG3 0.01 0.03 -0.30 -0.04 1.67 1.37 3djhA1 ALA 12 H -0.01 0.05 -0.17 -0.55 8.40 7.72 3djhA1 ALA 12 HA -0.00 0.09 0.36 -0.75 4.34 4.04 3djhA1 ALA 12 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 3djhA1 SER 13 H -0.02 0.30 -0.52 -0.55 8.46 7.67 3djhA1 SER 13 HA -0.04 0.11 0.63 -0.75 4.49 4.45 3djhA1 SER 13 HB2 -0.04 0.10 0.03 -0.04 3.95 3.99 3djhA1 SER 13 HB3 -0.05 0.05 0.12 -0.04 3.93 4.00 3djhA1 VAL 14 H -0.04 0.41 -0.29 -0.55 8.24 7.78 3djhA1 VAL 14 HA -0.20 0.14 0.67 -0.75 4.13 3.98 3djhA1 VAL 14 HB 0.00 0.06 0.15 -0.04 2.12 2.30 3djhA1 VAL 14 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 3djhA1 VAL 14 HG23 -0.03 -0.00 -0.08 -0.04 0.95 0.80 3djhA1 PRO 15 HA -0.01 0.07 0.34 -0.51 4.44 4.33 3djhA1 PRO 15 HB2 0.01 0.07 -0.01 -0.04 2.28 2.31 3djhA1 PRO 15 HB3 -0.03 0.07 0.09 -0.04 2.02 2.11 3djhA1 PRO 15 HG2 -0.04 -0.13 0.02 -0.04 2.03 1.83 3djhA1 PRO 15 HG3 -0.12 0.12 0.11 -0.04 2.03 2.10 3djhA1 PRO 15 HD2 -0.50 -0.07 0.15 -0.04 3.68 3.21 3djhA1 PRO 15 HD3 -0.22 0.56 0.27 -0.04 3.65 4.22 3djhA1 ASP 16 H 0.02 0.14 0.17 -0.55 8.40 8.18 3djhA1 ASP 16 HA 0.05 -0.00 0.56 -0.75 4.63 4.49 3djhA1 ASP 16 HB2 0.03 0.02 0.15 -0.04 2.71 2.86 3djhA1 ASP 16 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 3djhA1 GLY 17 H 0.07 0.11 0.20 -0.55 8.43 8.26 3djhA1 GLY 17 HA2 0.06 -0.03 0.35 -0.51 4.01 3.88 3djhA1 GLY 17 HA3 0.07 0.21 0.54 -0.51 4.01 4.32 3djhA1 PHE 18 H 0.22 0.48 -0.18 -0.55 8.34 8.30 3djhA1 PHE 18 HA 0.03 0.07 0.24 -0.75 4.62 4.20 3djhA1 PHE 18 HB2 0.03 0.27 0.04 -0.04 3.15 3.44 3djhA1 PHE 18 HB3 0.03 -0.04 0.03 -0.04 3.06 3.04 3djhA1 PHE 18 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 3djhA1 PHE 18 HE2 0.06 0.01 -0.12 -0.04 7.38 7.29 3djhA1 PHE 18 HZ 0.08 -0.00 -0.17 -0.04 7.32 7.19 3djhA1 LEU 19 H 0.10 0.11 -0.12 -0.55 8.37 7.91 3djhA1 LEU 19 HA -0.13 0.09 0.34 -0.75 4.35 3.89 3djhA1 LEU 19 HB2 0.03 -0.03 0.04 -0.04 1.64 1.63 3djhA1 LEU 19 HB3 0.01 0.07 -0.01 -0.04 1.64 1.67 3djhA1 LEU 19 HG 0.09 -0.02 0.02 -0.04 1.64 1.70 3djhA1 LEU 19 HD13 0.05 0.03 0.01 -0.04 0.93 0.99 3djhA1 LEU 19 HD23 0.06 0.00 -0.11 -0.04 0.89 0.80 3djhA1 SER 20 H 0.01 0.09 -0.33 -0.55 8.46 7.68 3djhA1 SER 20 HA -0.01 0.09 0.49 -0.75 4.49 4.30 3djhA1 SER 20 HB2 0.02 0.12 0.13 -0.04 3.95 4.18 3djhA1 SER 20 HB3 0.01 0.00 -0.00 -0.04 3.93 3.89 3djhA1 GLU 21 H -0.02 0.55 -0.05 -0.55 8.60 8.54 3djhA1 GLU 21 HA -0.02 0.01 0.44 -0.75 4.29 3.97 3djhA1 GLU 21 HB2 0.05 0.04 0.06 -0.04 2.09 2.20 3djhA1 GLU 21 HB3 -0.01 0.08 0.08 -0.04 1.99 2.10 3djhA1 GLU 21 HG2 -0.00 -0.03 -0.13 -0.04 2.34 2.14 3djhA1 GLU 21 HG3 0.02 -0.03 0.03 -0.04 2.34 2.31 3djhA1 LEU 22 H -0.26 0.60 -0.16 -0.55 8.37 8.01 3djhA1 LEU 22 HA -0.20 0.00 0.38 -0.75 4.35 3.79 3djhA1 LEU 22 HB2 -0.21 0.09 0.09 -0.04 1.64 1.57 3djhA1 LEU 22 HB3 -0.12 -0.02 -0.08 -0.04 1.64 1.37 3djhA1 LEU 22 HG -1.06 0.11 -0.02 -0.04 1.64 0.64 3djhA1 LEU 22 HD13 -0.26 -0.02 -0.13 -0.04 0.93 0.48 3djhA1 LEU 22 HD23 -0.24 -0.01 -0.08 -0.04 0.89 0.52 3djhA1 THR 23 H -0.07 0.51 -0.20 -0.55 8.28 7.97 3djhA1 THR 23 HA -0.03 0.02 0.31 -0.75 4.39 3.94 3djhA1 THR 23 HB -0.02 0.05 0.20 -0.04 4.32 4.51 3djhA1 THR 23 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 3djhA1 GLN 24 H -0.04 0.64 -0.12 -0.55 8.47 8.41 3djhA1 GLN 24 HA -0.02 0.00 0.36 -0.75 4.36 3.95 3djhA1 GLN 24 HB2 -0.02 0.10 0.18 -0.04 2.15 2.36 3djhA1 GLN 24 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.91 3djhA1 GLN 24 HG2 -0.00 -0.06 0.03 -0.04 2.40 2.33 3djhA1 GLN 24 HG3 -0.01 0.09 0.09 -0.04 2.39 2.52 3djhA1 GLN 24 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 3djhA1 GLN 24 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 3djhA1 GLN 25 H -0.05 0.60 -0.10 -0.55 8.47 8.37 3djhA1 GLN 25 HA -0.03 0.02 0.40 -0.75 4.36 3.99 3djhA1 GLN 25 HB2 -0.07 0.08 0.09 -0.04 2.15 2.20 3djhA1 GLN 25 HB3 -0.04 -0.06 0.04 -0.04 2.02 1.93 3djhA1 GLN 25 HG2 -0.02 -0.07 -0.03 -0.04 2.40 2.24 3djhA1 GLN 25 HG3 -0.03 0.24 0.10 -0.04 2.39 2.66 3djhA1 GLN 25 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3djhA1 GLN 25 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3djhA1 LEU 26 H -0.09 0.65 -0.15 -0.55 8.37 8.24 3djhA1 LEU 26 HA -0.12 -0.02 0.54 -0.75 4.35 4.01 3djhA1 LEU 26 HB2 -0.09 0.18 0.07 -0.04 1.64 1.77 3djhA1 LEU 26 HB3 -0.11 -0.03 -0.09 -0.04 1.64 1.37 3djhA1 LEU 26 HG -0.25 -0.03 -0.01 -0.04 1.64 1.32 3djhA1 LEU 26 HD13 -0.19 -0.00 -0.14 -0.04 0.93 0.56 3djhA1 LEU 26 HD23 -0.33 -0.02 -0.05 -0.04 0.89 0.44 3djhA1 ALA 27 H -0.04 0.59 -0.15 -0.55 8.40 8.26 3djhA1 ALA 27 HA -0.03 0.05 0.39 -0.75 4.34 4.00 3djhA1 ALA 27 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 3djhA1 GLN 28 H -0.02 0.43 -0.23 -0.55 8.47 8.10 3djhA1 GLN 28 HA -0.00 0.04 0.37 -0.75 4.36 4.01 3djhA1 GLN 28 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 3djhA1 GLN 28 HB3 -0.00 -0.06 0.00 -0.04 2.02 1.92 3djhA1 GLN 28 HG2 -0.00 -0.05 -0.00 -0.04 2.40 2.30 3djhA1 GLN 28 HG3 -0.01 0.14 0.07 -0.04 2.39 2.55 3djhA1 GLN 28 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 3djhA1 GLN 28 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 3djhA1 ALA 29 H 0.00 0.54 -0.08 -0.55 8.40 8.31 3djhA1 ALA 29 HA 0.07 0.00 0.42 -0.75 4.34 4.09 3djhA1 ALA 29 HB3 0.15 -0.02 0.09 -0.04 1.41 1.59 3djhA1 THR 30 H 0.00 0.63 -0.11 -0.55 8.28 8.25 3djhA1 THR 30 HA 0.17 0.06 0.56 -0.75 4.39 4.42 3djhA1 THR 30 HB -0.03 -0.05 0.07 -0.04 4.32 4.27 3djhA1 THR 30 HG23 -0.24 -0.00 -0.01 -0.04 1.22 0.93 3djhA1 GLY 31 H 0.01 0.28 -0.45 -0.55 8.43 7.72 3djhA1 GLY 31 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 3djhA1 GLY 31 HA3 -0.01 -0.02 0.48 -0.51 4.01 3.95 3djhA1 LYS 32 H -0.04 0.05 -0.29 -0.55 8.42 7.59 3djhA1 LYS 32 HA -0.10 0.11 0.61 -0.75 4.32 4.18 3djhA1 LYS 32 HB2 -0.06 -0.02 -0.05 -0.04 1.87 1.70 3djhA1 LYS 32 HB3 -0.13 0.02 0.01 -0.04 1.79 1.64 3djhA1 LYS 32 HG2 -0.08 0.08 -0.21 -0.04 1.46 1.22 3djhA1 LYS 32 HG3 -0.12 -0.00 -0.05 -0.04 1.46 1.25 3djhA1 LYS 32 HD2 -0.27 -0.03 0.00 -0.04 1.69 1.35 3djhA1 LYS 32 HD3 -0.16 0.03 -0.08 -0.04 1.68 1.43 3djhA1 LYS 32 HE2 -0.09 0.05 -0.07 -0.04 2.99 2.84 3djhA1 LYS 32 HE3 -0.13 0.05 -0.03 -0.04 2.99 2.83 3djhA1 PRO 33 HA 0.02 0.14 0.45 -0.51 4.44 4.54 3djhA1 PRO 33 HB2 0.22 -0.12 0.01 -0.04 2.28 2.35 3djhA1 PRO 33 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 3djhA1 PRO 33 HG2 0.05 0.02 0.08 -0.04 2.03 2.13 3djhA1 PRO 33 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 3djhA1 PRO 33 HD2 -0.20 0.08 0.18 -0.04 3.68 3.69 3djhA1 PRO 33 HD3 -0.13 0.19 0.24 -0.04 3.65 3.91 3djhA1 PRO 34 HA 0.02 0.15 0.35 -0.51 4.44 4.45 3djhA1 PRO 34 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 3djhA1 PRO 34 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 3djhA1 PRO 34 HG2 0.02 -0.01 0.08 -0.04 2.03 2.07 3djhA1 PRO 34 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 3djhA1 PRO 34 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 3djhA1 PRO 34 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 3djhA1 GLN 35 H 0.05 0.06 -0.31 -0.55 8.47 7.73 3djhA1 GLN 35 HA -0.02 0.07 0.40 -0.75 4.36 4.05 3djhA1 GLN 35 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.10 3djhA1 GLN 35 HB3 -0.14 0.03 0.01 -0.04 2.02 1.88 3djhA1 GLN 35 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 3djhA1 GLN 35 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 3djhA1 GLN 35 HE21 0.02 0.00 0.01 -0.04 6.97 6.97 3djhA1 GLN 35 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 3djhA1 TYR 36 H 0.16 0.47 -0.44 -0.55 8.29 7.93 3djhA1 TYR 36 HA -0.11 0.11 0.71 -0.75 4.56 4.52 3djhA1 TYR 36 HB2 -0.12 0.13 0.02 -0.04 3.06 3.05 3djhA1 TYR 36 HB3 -0.19 0.01 0.11 -0.04 2.98 2.86 3djhA1 TYR 36 HD2 -0.24 -0.02 -0.02 -0.04 7.15 6.83 3djhA1 TYR 36 HE2 -0.15 -0.02 -0.03 -0.04 6.85 6.61 3djhA1 ILE 37 H 0.03 0.40 -0.23 -0.55 8.25 7.90 3djhA1 ILE 37 HA 0.02 0.36 0.83 -0.75 4.18 4.63 3djhA1 ILE 37 HB 0.01 0.03 0.17 -0.04 1.89 2.05 3djhA1 ILE 37 HG12 0.02 0.04 -0.19 -0.04 1.49 1.32 3djhA1 ILE 37 HG13 -0.01 -0.04 -0.08 -0.04 1.21 1.04 3djhA1 ILE 37 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.66 3djhA1 ILE 37 HD13 -0.03 0.01 -0.23 -0.04 0.88 0.58 3djhA1 ALA 38 H 0.04 0.71 0.44 -0.55 8.40 9.05 3djhA1 ALA 38 HA 0.04 0.13 0.93 -0.75 4.34 4.68 3djhA1 ALA 38 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 3djhA1 VAL 39 H 0.05 0.24 0.21 -0.55 8.24 8.19 3djhA1 VAL 39 HA 0.13 0.32 1.02 -0.75 4.13 4.84 3djhA1 VAL 39 HB 0.09 -0.03 0.02 -0.04 2.12 2.16 3djhA1 VAL 39 HG13 0.06 -0.01 -0.30 -0.04 0.97 0.68 3djhA1 VAL 39 HG23 0.02 0.02 -0.00 -0.04 0.95 0.95 3djhA1 HIS 40 H 0.09 0.46 0.28 -0.55 8.41 8.69 3djhA1 HIS 40 HA 0.01 0.07 0.84 -0.75 4.63 4.79 3djhA1 HIS 40 HB2 -0.01 0.05 -0.28 -0.04 3.26 2.98 3djhA1 HIS 40 HB3 -0.04 -0.02 0.10 -0.04 3.20 3.19 3djhA1 HIS 40 HD2 0.00 0.02 -0.01 -0.04 6.97 6.94 3djhA1 HIS 40 HE1 -0.01 -0.01 -0.07 -0.04 7.75 7.61 3djhA1 VAL 41 H 0.19 0.22 0.18 -0.55 8.24 8.29 3djhA1 VAL 41 HA -0.03 0.22 1.05 -0.75 4.13 4.61 3djhA1 VAL 41 HB 0.15 -0.03 0.10 -0.04 2.12 2.29 3djhA1 VAL 41 HG13 0.14 0.01 -0.16 -0.04 0.97 0.92 3djhA1 VAL 41 HG23 0.21 -0.02 -0.18 -0.04 0.95 0.92 3djhA1 VAL 42 H -0.08 0.71 0.30 -0.55 8.24 8.62 3djhA1 VAL 42 HA -0.00 0.18 0.97 -0.75 4.13 4.52 3djhA1 VAL 42 HB -0.11 -0.09 0.32 -0.04 2.12 2.20 3djhA1 VAL 42 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.93 3djhA1 VAL 42 HG23 -0.37 0.00 -0.19 -0.04 0.95 0.36 3djhA1 PRO 43 HA -0.00 0.19 0.65 -0.51 4.44 4.77 3djhA1 PRO 43 HB2 0.00 -0.07 -0.02 -0.04 2.28 2.15 3djhA1 PRO 43 HB3 0.01 0.04 -0.10 -0.04 2.02 1.93 3djhA1 PRO 43 HG2 0.02 -0.02 0.00 -0.04 2.03 1.99 3djhA1 PRO 43 HG3 0.03 0.02 0.03 -0.04 2.03 2.07 3djhA1 PRO 43 HD2 0.03 0.09 0.23 -0.04 3.68 3.98 3djhA1 PRO 43 HD3 0.04 0.18 -0.13 -0.04 3.65 3.70 3djhA1 ASP 44 H -0.00 0.60 -0.01 -0.55 8.40 8.44 3djhA1 ASP 44 HA -0.00 0.09 0.21 -0.75 4.63 4.18 3djhA1 ASP 44 HB2 0.00 0.16 -0.21 -0.04 2.71 2.63 3djhA1 ASP 44 HB3 0.00 -0.02 0.18 -0.04 2.70 2.83 3djhA1 GLN 45 H -0.00 0.49 -0.02 -0.55 8.47 8.39 3djhA1 GLN 45 HA 0.00 0.07 0.49 -0.75 4.36 4.17 3djhA1 GLN 45 HB2 -0.00 -0.06 -0.42 -0.04 2.15 1.62 3djhA1 GLN 45 HB3 0.00 -0.03 -0.22 -0.04 2.02 1.73 3djhA1 GLN 45 HG2 -0.01 0.25 -0.22 -0.04 2.40 2.37 3djhA1 GLN 45 HG3 -0.02 -0.12 -0.06 -0.04 2.39 2.15 3djhA1 GLN 45 HE21 0.00 -0.09 -0.08 -0.04 6.97 6.76 3djhA1 GLN 45 HE22 -0.00 0.47 -0.22 -0.04 7.69 7.90 3djhA1 LEU 46 H 0.00 0.14 0.10 -0.55 8.37 8.07 3djhA1 LEU 46 HA 0.01 0.13 0.69 -0.75 4.35 4.41 3djhA1 LEU 46 HB2 0.00 0.00 0.11 -0.04 1.64 1.71 3djhA1 LEU 46 HB3 0.01 -0.03 0.21 -0.04 1.64 1.78 3djhA1 LEU 46 HG 0.01 -0.01 -0.15 -0.04 1.64 1.44 3djhA1 LEU 46 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 3djhA1 LEU 46 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 3djhA1 MET 47 H 0.01 0.37 0.13 -0.55 8.47 8.43 3djhA1 MET 47 HA 0.02 0.14 0.73 -0.75 4.52 4.65 3djhA1 MET 47 HB2 0.04 0.04 -0.12 -0.04 2.15 2.07 3djhA1 MET 47 HB3 0.02 0.04 -0.14 -0.04 2.03 1.92 3djhA1 MET 47 HG2 0.01 0.00 -0.58 -0.04 2.63 2.02 3djhA1 MET 47 HG3 0.02 0.03 -0.19 -0.04 2.56 2.37 3djhA1 MET 47 HE3 0.01 0.01 -0.24 -0.04 2.10 1.84 3djhA1 ALA 48 H 0.03 0.25 0.14 -0.55 8.40 8.27 3djhA1 ALA 48 HA 0.05 0.34 0.60 -0.75 4.34 4.58 3djhA1 ALA 48 HB3 0.02 -0.03 -0.20 -0.04 1.41 1.16 3djhA1 PHE 49 H 0.13 0.80 0.23 -0.55 8.34 8.95 3djhA1 PHE 49 HA -0.05 0.09 0.83 -0.75 4.62 4.72 3djhA1 PHE 49 HB2 -0.09 0.02 -0.12 -0.04 3.15 2.92 3djhA1 PHE 49 HB3 -0.08 0.07 0.11 -0.04 3.06 3.13 3djhA1 PHE 49 HD2 -0.17 -0.01 -0.23 -0.04 7.28 6.83 3djhA1 PHE 49 HE2 -0.72 -0.01 -0.15 -0.04 7.38 6.46 3djhA1 PHE 49 HZ -0.69 0.02 -0.11 -0.04 7.32 6.49 3djhA1 GLY 50 H -0.30 0.18 0.10 -0.55 8.43 7.86 3djhA1 GLY 50 HA2 -0.07 0.04 0.33 -0.51 4.01 3.80 3djhA1 GLY 50 HA3 0.08 0.12 0.41 -0.51 4.01 4.10 3djhA1 GLY 51 H -0.01 0.03 -0.41 -0.55 8.43 7.50 3djhA1 GLY 51 HA2 0.00 -0.01 0.22 -0.51 4.01 3.71 3djhA1 GLY 51 HA3 0.01 0.15 0.55 -0.51 4.01 4.22 3djhA1 SER 52 H 0.06 0.40 -0.26 -0.55 8.46 8.11 3djhA1 SER 52 HA 0.02 0.22 0.97 -0.75 4.49 4.94 3djhA1 SER 52 HB2 0.02 -0.10 0.11 -0.04 3.95 3.93 3djhA1 SER 52 HB3 0.02 0.06 -0.13 -0.04 3.93 3.84 3djhA1 SER 53 H 0.01 0.12 0.13 -0.55 8.46 8.18 3djhA1 SER 53 HA 0.02 0.27 0.94 -0.75 4.49 4.97 3djhA1 SER 53 HB2 0.01 0.04 0.23 -0.04 3.95 4.19 3djhA1 SER 53 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 3djhA1 GLU 54 H 0.01 -0.03 -0.11 -0.55 8.60 7.92 3djhA1 GLU 54 HA -0.01 0.08 0.63 -0.75 4.29 4.23 3djhA1 GLU 54 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.03 3djhA1 GLU 54 HB3 -0.03 0.07 0.13 -0.04 1.99 2.13 3djhA1 GLU 54 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 3djhA1 GLU 54 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 3djhA1 PRO 55 HA -0.03 -0.06 0.38 -0.51 4.44 4.22 3djhA1 PRO 55 HB2 -0.05 -0.01 0.12 -0.04 2.28 2.30 3djhA1 PRO 55 HB3 -0.04 0.05 0.04 -0.04 2.02 2.02 3djhA1 PRO 55 HG2 -0.03 0.13 0.14 -0.04 2.03 2.22 3djhA1 PRO 55 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 3djhA1 PRO 55 HD2 -0.03 0.05 0.22 -0.04 3.68 3.89 3djhA1 PRO 55 HD3 -0.02 0.10 0.24 -0.04 3.65 3.92 3djhA1 CYS 56 H -0.03 0.10 0.29 -0.55 8.50 8.30 3djhA1 CYS 56 HA -0.16 0.20 0.62 -0.75 4.58 4.49 3djhA1 CYS 56 HB2 -0.09 0.09 0.15 -0.04 2.97 3.08 3djhA1 CYS 56 HB3 -0.09 0.09 -0.11 -0.04 2.97 2.83 3djhA1 ALA 57 H -0.09 0.67 0.40 -0.55 8.40 8.83 3djhA1 ALA 57 HA 0.01 0.27 0.85 -0.75 4.34 4.72 3djhA1 ALA 57 HB3 0.02 -0.02 -0.06 -0.04 1.41 1.31 3djhA1 LEU 58 H 0.02 0.64 0.35 -0.55 8.37 8.83 3djhA1 LEU 58 HA 0.12 0.15 0.98 -0.75 4.35 4.85 3djhA1 LEU 58 HB2 0.04 -0.02 0.18 -0.04 1.64 1.79 3djhA1 LEU 58 HB3 0.08 0.00 0.07 -0.04 1.64 1.75 3djhA1 LEU 58 HG 0.10 -0.03 -0.19 -0.04 1.64 1.48 3djhA1 LEU 58 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 3djhA1 LEU 58 HD23 0.23 0.02 0.05 -0.04 0.89 1.15 3djhA1 CYS 59 H 0.06 0.58 0.38 -0.55 8.50 8.97 3djhA1 CYS 59 HA -0.15 0.25 1.15 -0.75 4.58 5.08 3djhA1 CYS 59 HB2 0.06 -0.09 0.06 -0.04 2.97 2.96 3djhA1 CYS 59 HB3 -0.22 0.10 0.14 -0.04 2.97 2.95 3djhA1 SER 60 H -0.22 0.56 0.44 -0.55 8.46 8.68 3djhA1 SER 60 HA -0.06 0.21 0.90 -0.75 4.49 4.79 3djhA1 SER 60 HB2 0.13 0.00 0.06 -0.04 3.95 4.10 3djhA1 SER 60 HB3 0.08 0.04 0.02 -0.04 3.93 4.03 3djhA1 LEU 61 H -0.13 0.66 0.29 -0.55 8.37 8.64 3djhA1 LEU 61 HA 0.22 0.38 0.96 -0.75 4.35 5.15 3djhA1 LEU 61 HB2 0.21 -0.02 -0.00 -0.04 1.64 1.80 3djhA1 LEU 61 HB3 0.13 -0.09 0.11 -0.04 1.64 1.75 3djhA1 LEU 61 HG 0.07 -0.00 -0.32 -0.04 1.64 1.35 3djhA1 LEU 61 HD13 0.04 0.05 -0.12 -0.04 0.93 0.86 3djhA1 LEU 61 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.54 3djhA1 HIS 62 H 0.28 0.67 0.31 -0.55 8.41 9.13 3djhA1 HIS 62 HA 0.21 0.19 1.05 -0.75 4.63 5.32 3djhA1 HIS 62 HB2 0.06 -0.01 0.15 -0.04 3.26 3.42 3djhA1 HIS 62 HB3 0.07 -0.00 0.00 -0.04 3.20 3.22 3djhA1 HIS 62 HD2 -0.15 -0.02 -0.06 -0.04 6.97 6.70 3djhA1 HIS 62 HE1 -0.08 -0.01 -0.10 -0.04 7.75 7.52 3djhA1 SER 63 H 0.15 0.62 0.38 -0.55 8.46 9.06 3djhA1 SER 63 HA 0.03 0.10 0.68 -0.75 4.49 4.54 3djhA1 SER 63 HB2 0.01 -0.03 -0.19 -0.04 3.95 3.70 3djhA1 SER 63 HB3 0.05 -0.00 -0.08 -0.04 3.93 3.86 3djhA1 ILE 64 H -0.07 0.21 0.10 -0.55 8.25 7.93 3djhA1 ILE 64 HA 0.00 0.26 0.88 -0.75 4.18 4.56 3djhA1 ILE 64 HB -0.18 0.04 0.19 -0.04 1.89 1.89 3djhA1 ILE 64 HG12 0.01 0.04 -0.29 -0.04 1.49 1.20 3djhA1 ILE 64 HG13 -0.06 -0.05 -0.08 -0.04 1.21 0.98 3djhA1 ILE 64 HG23 -0.04 -0.00 -0.04 -0.04 0.93 0.80 3djhA1 ILE 64 HD13 -0.20 -0.00 -0.01 -0.04 0.88 0.63 3djhA1 GLY 65 H 0.02 0.11 0.10 -0.55 8.43 8.11 3djhA1 GLY 65 HA2 0.01 -0.04 0.34 -0.51 4.01 3.80 3djhA1 GLY 65 HA3 -0.02 0.11 0.54 -0.51 4.01 4.14 3djhA1 LYS 66 H 0.00 0.10 0.13 -0.55 8.42 8.10 3djhA1 LYS 66 HA 0.03 -0.01 0.29 -0.75 4.32 3.87 3djhA1 LYS 66 HB2 0.06 0.13 0.11 -0.04 1.87 2.13 3djhA1 LYS 66 HB3 0.12 0.02 0.21 -0.04 1.79 2.10 3djhA1 LYS 66 HG2 -0.03 0.02 -0.35 -0.04 1.46 1.06 3djhA1 LYS 66 HG3 -0.01 0.22 0.01 -0.04 1.46 1.64 3djhA1 LYS 66 HD2 -0.01 -0.17 0.07 -0.04 1.69 1.53 3djhA1 LYS 66 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 3djhA1 LYS 66 HE2 0.01 0.42 0.08 -0.04 2.99 3.45 3djhA1 LYS 66 HE3 0.02 -0.11 0.06 -0.04 2.99 2.92 3djhA1 ILE 67 H 0.03 0.07 -0.27 -0.55 8.25 7.53 3djhA1 ILE 67 HA 0.08 0.17 0.77 -0.75 4.18 4.45 3djhA1 ILE 67 HB 0.05 -0.08 -0.05 -0.04 1.89 1.76 3djhA1 ILE 67 HG12 0.09 0.23 -0.51 -0.04 1.49 1.26 3djhA1 ILE 67 HG13 0.10 0.05 -0.30 -0.04 1.21 1.02 3djhA1 ILE 67 HG23 0.03 -0.03 -0.25 -0.04 0.93 0.64 3djhA1 ILE 67 HD13 0.20 0.01 -0.15 -0.04 0.88 0.90 3djhA1 GLY 68 H -0.12 0.30 0.14 -0.55 8.43 8.21 3djhA1 GLY 68 HA2 -0.05 0.13 0.35 -0.51 4.01 3.93 3djhA1 GLY 68 HA3 -0.07 0.08 0.40 -0.51 4.01 3.91 3djhA1 GLY 69 H -0.07 0.22 0.15 -0.55 8.43 8.18 3djhA1 GLY 69 HA2 -0.09 0.12 0.31 -0.51 4.01 3.83 3djhA1 GLY 69 HA3 -0.07 0.10 0.37 -0.51 4.01 3.90 3djhA1 ALA 70 H -0.10 0.09 -0.04 -0.55 8.40 7.81 3djhA1 ALA 70 HA -0.11 0.13 0.45 -0.75 4.34 4.06 3djhA1 ALA 70 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 3djhA1 GLN 71 H -0.19 0.01 -0.23 -0.55 8.47 7.51 3djhA1 GLN 71 HA -0.43 0.12 0.38 -0.75 4.36 3.68 3djhA1 GLN 71 HB2 -0.24 -0.15 -0.06 -0.04 2.15 1.66 3djhA1 GLN 71 HB3 -0.58 0.21 -0.05 -0.04 2.02 1.56 3djhA1 GLN 71 HG2 -0.20 0.12 -0.02 -0.04 2.40 2.26 3djhA1 GLN 71 HG3 -0.16 -0.14 -0.06 -0.04 2.39 1.99 3djhA1 GLN 71 HE21 -0.03 -0.03 -0.26 -0.04 6.97 6.61 3djhA1 GLN 71 HE22 -0.08 -0.13 -0.31 -0.04 7.69 7.12 3djhA1 ASN 72 H -0.32 0.62 -0.15 -0.55 8.53 8.13 3djhA1 ASN 72 HA -0.59 0.05 0.38 -0.75 4.76 3.85 3djhA1 ASN 72 HB2 -0.29 0.10 0.08 -0.04 2.88 2.73 3djhA1 ASN 72 HB3 -0.72 0.00 0.02 -0.04 2.79 2.05 3djhA1 ASN 72 HD21 -0.10 -0.05 -0.09 -0.04 7.03 6.75 3djhA1 ASN 72 HD22 -0.16 0.03 -0.07 -0.04 7.74 7.51 3djhA1 ARG 73 H -0.20 0.39 -0.17 -0.55 8.46 7.92 3djhA1 ARG 73 HA -0.05 0.03 0.54 -0.75 4.34 4.11 3djhA1 ARG 73 HB2 -0.11 0.11 0.23 -0.04 1.90 2.09 3djhA1 ARG 73 HB3 -0.06 -0.03 0.04 -0.04 1.80 1.71 3djhA1 ARG 73 HG2 -0.03 -0.03 0.07 -0.04 1.67 1.64 3djhA1 ARG 73 HG3 -0.07 0.13 0.12 -0.04 1.67 1.80 3djhA1 ARG 73 HD2 -0.04 -0.00 0.02 -0.04 3.22 3.16 3djhA1 ARG 73 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.14 3djhA1 SER 74 H -0.23 0.48 -0.14 -0.55 8.46 8.02 3djhA1 SER 74 HA -0.07 0.00 0.46 -0.75 4.49 4.12 3djhA1 SER 74 HB2 -0.16 -0.01 0.12 -0.04 3.95 3.86 3djhA1 SER 74 HB3 -0.35 0.16 0.18 -0.04 3.93 3.88 3djhA1 TYR 75 H -0.37 0.64 -0.00 -0.55 8.29 8.00 3djhA1 TYR 75 HA -0.02 0.03 0.42 -0.75 4.56 4.23 3djhA1 TYR 75 HB2 -0.05 0.06 0.09 -0.04 3.06 3.11 3djhA1 TYR 75 HB3 0.12 -0.05 -0.01 -0.04 2.98 3.00 3djhA1 TYR 75 HD2 -0.18 -0.09 -0.07 -0.04 7.15 6.77 3djhA1 TYR 75 HE2 -0.06 0.10 -0.18 -0.04 6.85 6.66 3djhA1 SER 76 H 0.09 0.51 -0.32 -0.55 8.46 8.20 3djhA1 SER 76 HA 0.20 -0.02 0.37 -0.75 4.49 4.29 3djhA1 SER 76 HB2 0.08 0.12 0.19 -0.04 3.95 4.30 3djhA1 SER 76 HB3 0.13 -0.05 0.03 -0.04 3.93 4.01 3djhA1 LYS 77 H 0.03 0.53 -0.08 -0.55 8.42 8.36 3djhA1 LYS 77 HA 0.03 0.01 0.48 -0.75 4.32 4.08 3djhA1 LYS 77 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 3djhA1 LYS 77 HB3 0.00 0.11 0.16 -0.04 1.79 2.03 3djhA1 LYS 77 HG2 0.01 -0.00 -0.17 -0.04 1.46 1.26 3djhA1 LYS 77 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 3djhA1 LYS 77 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.63 3djhA1 LYS 77 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 3djhA1 LYS 77 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 3djhA1 LYS 77 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 3djhA1 LEU 78 H 0.04 0.56 -0.15 -0.55 8.37 8.28 3djhA1 LEU 78 HA 0.02 0.01 0.39 -0.75 4.35 4.01 3djhA1 LEU 78 HB2 0.03 0.02 0.09 -0.04 1.64 1.74 3djhA1 LEU 78 HB3 0.06 0.11 0.18 -0.04 1.64 1.95 3djhA1 LEU 78 HG -0.04 -0.03 -0.35 -0.04 1.64 1.18 3djhA1 LEU 78 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.86 3djhA1 LEU 78 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 3djhA1 LEU 79 H 0.04 0.72 -0.07 -0.55 8.37 8.51 3djhA1 LEU 79 HA -0.05 0.00 0.34 -0.75 4.35 3.89 3djhA1 LEU 79 HB2 0.05 0.07 0.07 -0.04 1.64 1.78 3djhA1 LEU 79 HB3 -0.03 -0.05 -0.06 -0.04 1.64 1.46 3djhA1 LEU 79 HG -0.13 0.05 0.02 -0.04 1.64 1.54 3djhA1 LEU 79 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.55 3djhA1 LEU 79 HD23 -0.75 -0.01 -0.08 -0.04 0.89 0.01 3djhA1 CYS 80 H 0.06 0.69 -0.02 -0.55 8.50 8.69 3djhA1 CYS 80 HA 0.06 0.01 0.46 -0.75 4.58 4.35 3djhA1 CYS 80 HB2 0.04 0.13 0.14 -0.04 2.97 3.24 3djhA1 CYS 80 HB3 0.03 -0.09 0.04 -0.04 2.97 2.90 3djhA1 GLY 81 H 0.03 0.52 -0.36 -0.55 8.43 8.08 3djhA1 GLY 81 HA2 0.02 -0.03 0.40 -0.51 4.01 3.90 3djhA1 GLY 81 HA3 0.02 0.12 0.32 -0.51 4.01 3.96 3djhA1 LEU 82 H 0.05 0.53 -0.11 -0.55 8.37 8.29 3djhA1 LEU 82 HA 0.09 0.00 0.46 -0.75 4.35 4.15 3djhA1 LEU 82 HB2 0.07 0.11 0.14 -0.04 1.64 1.92 3djhA1 LEU 82 HB3 0.23 -0.06 -0.05 -0.04 1.64 1.72 3djhA1 LEU 82 HG 0.03 0.08 0.03 -0.04 1.64 1.74 3djhA1 LEU 82 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.70 3djhA1 LEU 82 HD23 0.08 -0.02 -0.04 -0.04 0.89 0.87 3djhA1 LEU 83 H 0.10 0.66 -0.11 -0.55 8.37 8.48 3djhA1 LEU 83 HA 0.10 -0.02 0.43 -0.75 4.35 4.11 3djhA1 LEU 83 HB2 0.07 0.11 0.06 -0.04 1.64 1.84 3djhA1 LEU 83 HB3 0.05 -0.05 -0.08 -0.04 1.64 1.52 3djhA1 LEU 83 HG 0.20 0.14 -0.00 -0.04 1.64 1.94 3djhA1 LEU 83 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.86 3djhA1 LEU 83 HD23 0.27 -0.02 -0.10 -0.04 0.89 1.00 3djhA1 ALA 84 H 0.03 0.62 -0.20 -0.55 8.40 8.29 3djhA1 ALA 84 HA -0.02 0.04 0.46 -0.75 4.34 4.07 3djhA1 ALA 84 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 3djhA1 GLU 85 H 0.02 0.58 -0.03 -0.55 8.60 8.62 3djhA1 GLU 85 HA -0.00 0.03 0.37 -0.75 4.29 3.93 3djhA1 GLU 85 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 3djhA1 GLU 85 HB3 0.04 0.02 0.14 -0.04 1.99 2.15 3djhA1 GLU 85 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.25 3djhA1 GLU 85 HG3 0.01 0.02 -0.11 -0.04 2.34 2.22 3djhA1 ARG 86 H -0.00 0.56 -0.09 -0.55 8.46 8.38 3djhA1 ARG 86 HA -0.07 0.14 0.63 -0.75 4.34 4.28 3djhA1 ARG 86 HB2 -0.24 0.05 0.07 -0.04 1.90 1.74 3djhA1 ARG 86 HB3 -0.33 -0.04 0.05 -0.04 1.80 1.44 3djhA1 ARG 86 HG2 0.13 0.05 0.07 -0.04 1.67 1.87 3djhA1 ARG 86 HG3 0.32 -0.09 -0.01 -0.04 1.67 1.85 3djhA1 ARG 86 HD2 0.04 0.00 -0.02 -0.04 3.22 3.19 3djhA1 ARG 86 HD3 0.02 0.05 -0.26 -0.04 3.22 2.98 3djhA1 LEU 87 H -0.10 0.32 -0.02 -0.55 8.37 8.02 3djhA1 LEU 87 HA -0.16 0.31 0.92 -0.75 4.35 4.67 3djhA1 LEU 87 HB2 -0.08 0.08 0.07 -0.04 1.64 1.67 3djhA1 LEU 87 HB3 -0.10 -0.08 0.07 -0.04 1.64 1.49 3djhA1 LEU 87 HG -0.44 -0.05 -0.11 -0.04 1.64 1.00 3djhA1 LEU 87 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 3djhA1 LEU 87 HD23 -0.41 0.04 -0.16 -0.04 0.89 0.33 3djhA1 ARG 88 H -0.05 0.21 -0.27 -0.55 8.46 7.79 3djhA1 ARG 88 HA -0.03 0.24 0.32 -0.75 4.34 4.11 3djhA1 ARG 88 HB2 -0.04 0.06 0.13 -0.04 1.90 2.01 3djhA1 ARG 88 HB3 -0.03 -0.09 0.14 -0.04 1.80 1.78 3djhA1 ARG 88 HG2 -0.05 0.04 -0.42 -0.04 1.67 1.20 3djhA1 ARG 88 HG3 -0.03 -0.09 -0.07 -0.04 1.67 1.44 3djhA1 ARG 88 HD2 -0.04 0.21 -0.10 -0.04 3.22 3.26 3djhA1 ARG 88 HD3 -0.03 0.02 -0.07 -0.04 3.22 3.10 3djhA1 ILE 89 H -0.04 0.38 -0.23 -0.55 8.25 7.81 3djhA1 ILE 89 HA -0.06 0.14 0.70 -0.75 4.18 4.20 3djhA1 ILE 89 HB -0.03 -0.07 -0.27 -0.04 1.89 1.48 3djhA1 ILE 89 HG12 -0.05 -0.07 -0.26 -0.04 1.49 1.07 3djhA1 ILE 89 HG13 -0.05 0.13 -0.42 -0.04 1.21 0.83 3djhA1 ILE 89 HG23 -0.09 0.05 -0.49 -0.04 0.93 0.36 3djhA1 ILE 89 HD13 -0.01 -0.03 -0.21 -0.04 0.88 0.59 3djhA1 SER 90 H -0.08 0.21 0.03 -0.55 8.46 8.07 3djhA1 SER 90 HA -0.05 0.12 0.41 -0.75 4.49 4.21 3djhA1 SER 90 HB2 -0.06 0.07 0.08 -0.04 3.95 4.00 3djhA1 SER 90 HB3 -0.12 0.01 0.04 -0.04 3.93 3.82 3djhA1 PRO 91 HA -0.04 0.10 0.38 -0.51 4.44 4.38 3djhA1 PRO 91 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.23 3djhA1 PRO 91 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 3djhA1 PRO 91 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 3djhA1 PRO 91 HG3 -0.00 0.13 0.01 -0.04 2.03 2.13 3djhA1 PRO 91 HD2 -0.03 0.04 0.18 -0.04 3.68 3.83 3djhA1 PRO 91 HD3 -0.03 0.24 0.21 -0.04 3.65 4.04 3djhA1 ASP 92 H -0.08 0.09 -0.32 -0.55 8.40 7.54 3djhA1 ASP 92 HA -0.06 0.17 0.60 -0.75 4.63 4.58 3djhA1 ASP 92 HB2 -0.02 0.01 0.14 -0.04 2.71 2.80 3djhA1 ASP 92 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.66 3djhA1 ARG 93 H -0.29 0.53 -0.58 -0.55 8.46 7.56 3djhA1 ARG 93 HA -1.97 0.13 0.75 -0.75 4.34 2.49 3djhA1 ARG 93 HB2 -0.33 0.11 0.11 -0.04 1.90 1.75 3djhA1 ARG 93 HB3 -0.55 -0.04 0.24 -0.04 1.80 1.41 3djhA1 ARG 93 HG2 -0.42 0.02 -0.10 -0.04 1.67 1.13 3djhA1 ARG 93 HG3 -0.27 -0.16 -0.36 -0.04 1.67 0.83 3djhA1 ARG 93 HD2 -0.09 -0.08 -0.07 -0.04 3.22 2.94 3djhA1 ARG 93 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 3djhA1 VAL 94 H -0.32 0.37 -0.18 -0.55 8.24 7.56 3djhA1 VAL 94 HA -0.10 0.26 1.02 -0.75 4.13 4.56 3djhA1 VAL 94 HB -0.01 0.10 0.11 -0.04 2.12 2.28 3djhA1 VAL 94 HG13 0.09 -0.04 -0.28 -0.04 0.97 0.70 3djhA1 VAL 94 HG23 -0.05 0.01 -0.26 -0.04 0.95 0.61 3djhA1 TYR 95 H 0.17 0.57 0.34 -0.55 8.29 8.82 3djhA1 TYR 95 HA 0.10 0.17 0.83 -0.75 4.56 4.91 3djhA1 TYR 95 HB2 0.13 -0.01 0.20 -0.04 3.06 3.35 3djhA1 TYR 95 HB3 0.06 -0.02 -0.01 -0.04 2.98 2.97 3djhA1 TYR 95 HD2 0.09 0.05 0.08 -0.04 7.15 7.33 3djhA1 TYR 95 HE2 -0.04 -0.01 -0.00 -0.04 6.85 6.76 3djhA1 ILE 96 H 0.12 0.24 0.06 -0.55 8.25 8.12 3djhA1 ILE 96 HA -0.03 0.21 0.80 -0.75 4.18 4.41 3djhA1 ILE 96 HB -0.11 -0.02 0.04 -0.04 1.89 1.76 3djhA1 ILE 96 HG12 0.17 0.04 -0.20 -0.04 1.49 1.45 3djhA1 ILE 96 HG13 0.12 -0.07 -0.57 -0.04 1.21 0.64 3djhA1 ILE 96 HG23 -0.41 -0.01 -0.34 -0.04 0.93 0.13 3djhA1 ILE 96 HD13 0.16 0.00 -0.14 -0.04 0.88 0.87 3djhA1 ASN 97 H -0.12 0.72 0.26 -0.55 8.53 8.85 3djhA1 ASN 97 HA -0.25 0.09 0.85 -0.75 4.76 4.69 3djhA1 ASN 97 HB2 0.00 0.03 0.21 -0.04 2.88 3.09 3djhA1 ASN 97 HB3 -0.47 0.02 -0.01 -0.04 2.79 2.29 3djhA1 ASN 97 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3djhA1 ASN 97 HD22 0.08 0.02 -0.00 -0.04 7.74 7.80 3djhA1 TYR 98 H -0.21 0.16 0.19 -0.55 8.29 7.89 3djhA1 TYR 98 HA -0.13 0.30 0.95 -0.75 4.56 4.92 3djhA1 TYR 98 HB2 -0.10 -0.05 0.11 -0.04 3.06 2.98 3djhA1 TYR 98 HB3 -0.03 -0.01 -0.03 -0.04 2.98 2.87 3djhA1 TYR 98 HD2 0.02 0.04 0.01 -0.04 7.15 7.17 3djhA1 TYR 98 HE2 0.08 0.02 -0.06 -0.04 6.85 6.86 3djhA1 TYR 99 H 0.07 0.72 0.36 -0.55 8.29 8.89 3djhA1 TYR 99 HA 0.02 0.11 0.90 -0.75 4.56 4.84 3djhA1 TYR 99 HB2 -0.18 -0.03 0.15 -0.04 3.06 2.96 3djhA1 TYR 99 HB3 0.05 0.00 -0.07 -0.04 2.98 2.92 3djhA1 TYR 99 HD2 -0.41 0.04 -0.14 -0.04 7.15 6.59 3djhA1 TYR 99 HE2 -0.11 0.00 -0.08 -0.04 6.85 6.63 3djhA1 ASP 100 H 0.10 0.17 0.08 -0.55 8.40 8.21 3djhA1 ASP 100 HA 0.09 0.30 0.86 -0.75 4.63 5.13 3djhA1 ASP 100 HB2 0.05 -0.03 0.06 -0.04 2.71 2.75 3djhA1 ASP 100 HB3 0.06 -0.02 0.20 -0.04 2.70 2.89 3djhA1 MET 101 H 0.10 0.71 0.23 -0.55 8.47 8.96 3djhA1 MET 101 HA 0.10 0.06 0.52 -0.75 4.52 4.45 3djhA1 MET 101 HB2 0.08 -0.03 -0.21 -0.04 2.15 1.95 3djhA1 MET 101 HB3 0.09 0.10 -0.18 -0.04 2.03 1.99 3djhA1 MET 101 HG2 0.21 0.03 -0.12 -0.04 2.63 2.70 3djhA1 MET 101 HG3 0.14 0.03 -0.14 -0.04 2.56 2.54 3djhA1 MET 101 HE3 0.05 0.00 -0.03 -0.04 2.10 2.08 3djhA1 ASN 102 H 0.07 0.15 0.15 -0.55 8.53 8.35 3djhA1 ASN 102 HA 0.04 0.11 0.65 -0.75 4.76 4.81 3djhA1 ASN 102 HB2 0.05 -0.01 0.09 -0.04 2.88 2.98 3djhA1 ASN 102 HB3 0.05 -0.08 0.05 -0.04 2.79 2.77 3djhA1 ASN 102 HD21 0.04 0.04 0.03 -0.04 7.03 7.10 3djhA1 ASN 102 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 3djhA1 ALA 103 H 0.05 0.18 0.13 -0.55 8.40 8.21 3djhA1 ALA 103 HA 0.11 0.16 0.27 -0.75 4.34 4.12 3djhA1 ALA 103 HB3 0.09 0.04 -0.12 -0.04 1.41 1.38 3djhA1 ALA 104 H 0.07 0.07 -0.24 -0.55 8.40 7.75 3djhA1 ALA 104 HA 0.08 0.03 0.45 -0.75 4.34 4.15 3djhA1 ALA 104 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 3djhA1 ASN 105 H 0.08 0.36 -0.58 -0.55 8.53 7.84 3djhA1 ASN 105 HA 0.05 0.18 0.74 -0.75 4.76 4.97 3djhA1 ASN 105 HB2 0.06 0.00 0.08 -0.04 2.88 2.98 3djhA1 ASN 105 HB3 0.05 0.01 0.16 -0.04 2.79 2.97 3djhA1 ASN 105 HD21 0.04 0.02 -0.02 -0.04 7.03 7.03 3djhA1 ASN 105 HD22 0.05 -0.06 0.04 -0.04 7.74 7.73 3djhA1 VAL 106 H 0.14 0.33 -0.33 -0.55 8.24 7.83 3djhA1 VAL 106 HA 0.12 0.15 0.84 -0.75 4.13 4.48 3djhA1 VAL 106 HB 0.38 -0.04 0.10 -0.04 2.12 2.51 3djhA1 VAL 106 HG13 0.28 0.03 -0.14 -0.04 0.97 1.10 3djhA1 VAL 106 HG23 0.10 0.02 -0.24 -0.04 0.95 0.79 3djhA1 GLY 107 H 0.09 0.13 0.04 -0.55 8.43 8.14 3djhA1 GLY 107 HA2 0.05 0.28 0.87 -0.51 4.01 4.71 3djhA1 GLY 107 HA3 0.05 -0.03 0.28 -0.51 4.01 3.80 3djhA1 TRP 108 H -0.00 0.75 0.18 -0.55 7.97 8.35 3djhA1 TRP 108 HA -0.09 0.02 0.49 -0.75 4.62 4.28 3djhA1 TRP 108 HB2 -0.09 0.14 -0.17 -0.04 3.23 3.07 3djhA1 TRP 108 HB3 -0.82 0.01 -0.24 -0.04 3.23 2.13 3djhA1 TRP 108 HD1 0.01 0.01 0.04 -0.04 7.22 7.23 3djhA1 TRP 108 HE1 -0.04 0.02 -0.01 -0.04 10.20 10.12 3djhA1 TRP 108 HE3 -0.64 0.02 -0.23 -0.04 7.59 6.70 3djhA1 TRP 108 HZ2 -0.08 -0.00 -0.04 -0.04 7.44 7.28 3djhA1 TRP 108 HZ3 -0.05 0.01 -0.07 -0.04 7.13 6.97 3djhA1 TRP 108 HH2 -0.01 -0.02 -0.04 -0.04 7.19 7.08 3djhA1 ASN 109 H -0.65 0.16 0.10 -0.55 8.53 7.58 3djhA1 ASN 109 HA -0.62 0.02 0.35 -0.75 4.76 3.76 3djhA1 ASN 109 HB2 -2.86 -0.01 -0.10 -0.04 2.88 -0.12 3djhA1 ASN 109 HB3 -1.40 0.14 -0.08 -0.04 2.79 1.41 3djhA1 ASN 109 HD21 -0.34 -0.02 0.02 -0.04 7.03 6.65 3djhA1 ASN 109 HD22 -0.59 0.03 0.02 -0.04 7.74 7.16 3djhA1 ASN 110 H -0.23 0.03 -0.16 -0.55 8.53 7.62 3djhA1 ASN 110 HA -0.12 -0.03 0.28 -0.75 4.76 4.13 3djhA1 ASN 110 HB2 -0.16 0.23 0.10 -0.04 2.88 3.02 3djhA1 ASN 110 HB3 -0.10 -0.04 0.16 -0.04 2.79 2.77 3djhA1 ASN 110 HD21 -0.15 -0.03 -0.09 -0.04 7.03 6.72 3djhA1 ASN 110 HD22 -0.16 0.10 -0.12 -0.04 7.74 7.51 3djhA1 SER 111 H -0.16 0.43 -0.47 -0.55 8.46 7.72 3djhA1 SER 111 HA -0.04 0.08 0.62 -0.75 4.49 4.40 3djhA1 SER 111 HB2 -0.06 0.03 -0.16 -0.04 3.95 3.72 3djhA1 SER 111 HB3 -0.06 0.16 0.06 -0.04 3.93 4.05 3djhA1 THR 112 H 0.00 0.13 0.17 -0.55 8.28 8.04 3djhA1 THR 112 HA 0.02 0.26 1.13 -0.75 4.39 5.04 3djhA1 THR 112 HB 0.10 0.11 0.19 -0.04 4.32 4.67 3djhA1 THR 112 HG23 0.03 0.02 -0.17 -0.04 1.22 1.07 3djhA1 PHE 113 H 0.23 0.52 0.28 -0.55 8.34 8.82 3djhA1 PHE 113 HA 0.15 0.18 0.71 -0.75 4.62 4.90 3djhA1 PHE 113 HB2 0.05 0.08 0.19 -0.04 3.15 3.44 3djhA1 PHE 113 HB3 0.03 -0.08 0.14 -0.04 3.06 3.10 3djhA1 PHE 113 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 3djhA1 PHE 113 HE2 -0.21 0.01 -0.09 -0.04 7.38 7.04 3djhA1 PHE 113 HZ -0.96 0.02 -0.06 -0.04 7.32 6.27 3djhA1 ALA 114 H 0.13 0.05 -0.45 -0.55 8.40 7.58 3djhA1 ALA 114 HA 0.10 0.01 0.10 -0.75 4.34 3.80 3djhA1 ALA 114 HB3 0.06 -0.00 -0.04 -0.04 1.41 1.39