============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 2 0.840 14.373 9.704 21.454 -99.200 -91.000 HIS 5 0.900 12.834 11.594 11.670 -99.200 -91.000 PHE 19 1.000 13.157 -6.641 12.529 -99.200 -91.000 PHE 26 1.000 15.978 3.313 20.342 -99.200 -91.000 HIS 31 0.900 13.071 10.403 6.529 -99.200 -91.000 PHE 37 1.000 15.903 14.051 7.775 -99.200 -91.000 PHE 40 1.000 9.300 14.073 7.863 -99.200 -91.000 HIS 82 0.900 37.214 -1.546 9.623 -99.200 -91.000 PHE 99 1.000 33.643 8.116 16.143 -99.200 -91.000 PHE 104 1.000 25.981 0.080 13.045 -99.200 -91.000 HIS 119 0.900 23.493 16.758 22.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dcmB1 ASP 3 HA 0.04 -0.05 0.23 -0.75 4.63 4.10 1dcmB1 ASP 3 HB2 0.05 -0.05 0.10 -0.04 2.71 2.76 1dcmB1 ASP 3 HB3 0.08 -0.01 0.17 -0.04 2.70 2.90 1dcmB1 TYR 4 H -0.10 0.08 0.14 -0.55 8.29 7.86 1dcmB1 TYR 4 HA 0.04 0.31 0.81 -0.75 4.56 4.97 1dcmB1 TYR 4 HB2 0.03 -0.04 0.08 -0.04 3.06 3.09 1dcmB1 TYR 4 HB3 0.04 0.06 -0.06 -0.04 2.98 2.98 1dcmB1 TYR 4 HD2 0.02 0.05 -0.10 -0.04 7.15 7.08 1dcmB1 TYR 4 HE2 0.02 -0.03 -0.11 -0.04 6.85 6.68 1dcmB1 THR 5 H 0.23 0.27 0.36 -0.55 8.28 8.60 1dcmB1 THR 5 HA -0.16 0.24 1.10 -0.75 4.39 4.82 1dcmB1 THR 5 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 1dcmB1 THR 5 HG23 -0.36 -0.03 -0.34 -0.04 1.22 0.45 1dcmB1 VAL 6 H -0.21 0.81 0.40 -0.55 8.24 8.69 1dcmB1 VAL 6 HA -0.12 0.23 0.91 -0.75 4.13 4.40 1dcmB1 VAL 6 HB -0.23 -0.08 0.05 -0.04 2.12 1.82 1dcmB1 VAL 6 HG13 -0.19 -0.02 -0.16 -0.04 0.97 0.56 1dcmB1 VAL 6 HG23 -0.37 0.01 -0.13 -0.04 0.95 0.43 1dcmB1 HIS 7 H -0.06 0.45 0.25 -0.55 8.41 8.50 1dcmB1 HIS 7 HA 0.03 0.26 1.01 -0.75 4.63 5.18 1dcmB1 HIS 7 HB2 -0.10 0.02 0.16 -0.04 3.26 3.30 1dcmB1 HIS 7 HB3 -0.07 -0.02 -0.03 -0.04 3.20 3.04 1dcmB1 HIS 7 HD2 0.23 0.09 -0.32 -0.04 6.97 6.93 1dcmB1 HIS 7 HE1 0.41 -0.01 -0.15 -0.04 7.75 7.96 1dcmB1 ILE 8 H -0.02 0.55 0.24 -0.55 8.25 8.47 1dcmB1 ILE 8 HA -0.05 0.14 0.75 -0.75 4.18 4.27 1dcmB1 ILE 8 HB -0.03 -0.09 -0.02 -0.04 1.89 1.71 1dcmB1 ILE 8 HG12 -0.06 0.03 -0.12 -0.04 1.49 1.30 1dcmB1 ILE 8 HG13 -0.03 -0.05 -0.09 -0.04 1.21 1.00 1dcmB1 ILE 8 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1dcmB1 ILE 8 HD13 -0.08 0.00 -0.24 -0.04 0.88 0.52 1dcmB1 VAL 9 H -0.03 0.29 0.13 -0.55 8.24 8.07 1dcmB1 VAL 9 HA 0.03 0.16 0.74 -0.75 4.13 4.31 1dcmB1 VAL 9 HB -0.14 0.23 -0.03 -0.04 2.12 2.14 1dcmB1 VAL 9 HG13 -0.01 -0.07 -0.11 -0.04 0.97 0.74 1dcmB1 VAL 9 HG23 -0.09 0.03 -0.13 -0.04 0.95 0.72 1dcmB1 ASP 10 H 0.03 0.47 0.13 -0.55 8.40 8.48 1dcmB1 ASP 10 HA 0.02 0.07 0.52 -0.75 4.63 4.48 1dcmB1 ASP 10 HB2 0.02 0.04 -0.25 -0.04 2.71 2.47 1dcmB1 ASP 10 HB3 0.02 0.05 -0.12 -0.04 2.70 2.62 1dcmB1 ASP 11 H 0.03 0.13 0.14 -0.55 8.40 8.15 1dcmB1 ASP 11 HA 0.02 0.22 0.79 -0.75 4.63 4.90 1dcmB1 ASP 11 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 1dcmB1 ASP 11 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 1dcmB1 GLU 12 H 0.02 0.02 0.04 -0.55 8.60 8.14 1dcmB1 GLU 12 HA 0.01 0.18 0.74 -0.75 4.29 4.47 1dcmB1 GLU 12 HB2 0.02 -0.09 0.18 -0.04 2.09 2.16 1dcmB1 GLU 12 HB3 0.01 0.04 0.10 -0.04 1.99 2.10 1dcmB1 GLU 12 HG2 0.01 0.09 -0.03 -0.04 2.34 2.38 1dcmB1 GLU 12 HG3 0.02 -0.05 0.07 -0.04 2.34 2.34 1dcmB1 GLU 13 H 0.01 0.25 0.16 -0.55 8.60 8.47 1dcmB1 GLU 13 HA 0.01 0.07 0.30 -0.75 4.29 3.92 1dcmB1 PRO 14 HA 0.00 0.13 0.56 -0.51 4.44 4.63 1dcmB1 PRO 14 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 1dcmB1 PRO 14 HB3 -0.00 0.09 0.06 -0.04 2.02 2.13 1dcmB1 PRO 14 HG2 0.01 -0.07 0.01 -0.04 2.03 1.93 1dcmB1 PRO 14 HG3 0.00 0.12 0.03 -0.04 2.03 2.14 1dcmB1 PRO 14 HD2 0.01 -0.05 0.04 -0.04 3.68 3.63 1dcmB1 PRO 14 HD3 0.00 0.20 0.03 -0.04 3.65 3.84 1dcmB1 VAL 15 H 0.01 0.18 -0.16 -0.55 8.24 7.72 1dcmB1 VAL 15 HA 0.02 0.07 0.36 -0.75 4.13 3.84 1dcmB1 VAL 15 HB 0.03 0.04 -0.01 -0.04 2.12 2.14 1dcmB1 VAL 15 HG13 0.04 0.00 0.02 -0.04 0.97 1.00 1dcmB1 VAL 15 HG23 0.01 0.00 0.05 -0.04 0.95 0.98 1dcmB1 ARG 16 H 0.02 0.34 -0.42 -0.55 8.46 7.85 1dcmB1 ARG 16 HA 0.03 0.02 0.34 -0.75 4.34 3.97 1dcmB1 ARG 16 HB2 0.01 0.20 0.08 -0.04 1.90 2.16 1dcmB1 ARG 16 HB3 0.00 -0.01 -0.14 -0.04 1.80 1.62 1dcmB1 ARG 16 HG2 0.02 -0.10 -0.14 -0.04 1.67 1.40 1dcmB1 ARG 16 HG3 0.02 0.10 -0.22 -0.04 1.67 1.53 1dcmB1 ARG 16 HD2 0.00 -0.10 -0.15 -0.04 3.22 2.94 1dcmB1 ARG 16 HD3 0.02 -0.06 -0.00 -0.04 3.22 3.14 1dcmB1 LYS 17 H 0.02 0.41 -0.08 -0.55 8.42 8.21 1dcmB1 LYS 17 HA 0.04 0.01 0.30 -0.75 4.32 3.91 1dcmB1 SER 18 H 0.04 0.40 -0.38 -0.55 8.46 7.98 1dcmB1 SER 18 HA 0.12 0.05 0.40 -0.75 4.49 4.31 1dcmB1 SER 18 HB2 0.04 0.05 0.07 -0.04 3.95 4.06 1dcmB1 SER 18 HB3 0.04 0.04 0.17 -0.04 3.93 4.14 1dcmB1 LEU 19 H 0.07 0.58 -0.05 -0.55 8.37 8.42 1dcmB1 LEU 19 HA 0.10 -0.03 0.32 -0.75 4.35 3.98 1dcmB1 LEU 19 HB2 0.12 0.05 0.14 -0.04 1.64 1.91 1dcmB1 LEU 19 HB3 0.05 0.06 0.14 -0.04 1.64 1.85 1dcmB1 LEU 19 HG 0.15 -0.06 -0.01 -0.04 1.64 1.68 1dcmB1 LEU 19 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.92 1dcmB1 LEU 19 HD23 -0.03 -0.01 -0.26 -0.04 0.89 0.56 1dcmB1 ALA 20 H 0.04 0.74 -0.06 -0.55 8.40 8.57 1dcmB1 ALA 20 HA -0.00 -0.03 0.17 -0.75 4.34 3.73 1dcmB1 ALA 20 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1dcmB1 PHE 21 H 0.18 0.63 -0.26 -0.55 8.34 8.34 1dcmB1 PHE 21 HA 0.00 -0.01 0.43 -0.75 4.62 4.29 1dcmB1 PHE 21 HB2 -0.00 -0.02 0.13 -0.04 3.15 3.22 1dcmB1 PHE 21 HB3 0.01 0.14 0.21 -0.04 3.06 3.38 1dcmB1 PHE 21 HD2 0.00 -0.00 0.01 -0.04 7.28 7.25 1dcmB1 PHE 21 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.32 1dcmB1 PHE 21 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 1dcmB1 MET 22 H 0.03 0.61 -0.06 -0.55 8.47 8.50 1dcmB1 MET 22 HA -0.36 0.00 0.44 -0.75 4.52 3.84 1dcmB1 MET 22 HB2 -0.00 0.01 0.11 -0.04 2.15 2.22 1dcmB1 MET 22 HB3 0.02 0.11 0.18 -0.04 2.03 2.30 1dcmB1 MET 22 HG2 -0.06 0.01 0.03 -0.04 2.63 2.57 1dcmB1 MET 22 HG3 0.01 -0.09 0.00 -0.04 2.56 2.45 1dcmB1 MET 22 HE3 0.13 -0.05 -0.03 -0.04 2.10 2.12 1dcmB1 LEU 23 H -0.01 0.57 -0.12 -0.55 8.37 8.26 1dcmB1 LEU 23 HA 0.18 -0.00 0.25 -0.75 4.35 4.03 1dcmB1 LEU 23 HB2 -0.01 0.12 -0.04 -0.04 1.64 1.67 1dcmB1 LEU 23 HB3 0.00 -0.02 -0.11 -0.04 1.64 1.47 1dcmB1 LEU 23 HG -0.03 0.11 -0.18 -0.04 1.64 1.49 1dcmB1 LEU 23 HD13 -0.20 -0.01 -0.17 -0.04 0.93 0.50 1dcmB1 LEU 23 HD23 -0.12 -0.02 -0.13 -0.04 0.89 0.58 1dcmB1 THR 24 H -0.03 0.50 -0.25 -0.55 8.28 7.95 1dcmB1 THR 24 HA 0.03 0.18 0.45 -0.75 4.39 4.29 1dcmB1 THR 24 HB 0.00 0.05 0.19 -0.04 4.32 4.53 1dcmB1 THR 24 HG23 0.03 0.01 -0.04 -0.04 1.22 1.17 1dcmB1 MET 25 H -0.27 0.66 0.04 -0.55 8.47 8.34 1dcmB1 MET 25 HA -0.12 0.00 0.40 -0.75 4.52 4.04 1dcmB1 MET 25 HB2 -0.78 0.12 0.16 -0.04 2.15 1.61 1dcmB1 MET 25 HB3 -0.33 0.06 0.04 -0.04 2.03 1.77 1dcmB1 MET 25 HG2 -0.12 -0.00 0.10 -0.04 2.63 2.56 1dcmB1 MET 25 HG3 -0.15 -0.03 0.07 -0.04 2.56 2.40 1dcmB1 MET 25 HE3 -0.67 0.00 -0.04 -0.04 2.10 1.36 1dcmB1 ASN 26 H -0.08 0.21 -0.79 -0.55 8.53 7.33 1dcmB1 ASN 26 HA -0.11 0.10 0.74 -0.75 4.76 4.74 1dcmB1 ASN 26 HB2 0.00 0.16 0.09 -0.04 2.88 3.09 1dcmB1 ASN 26 HB3 -0.12 -0.04 0.12 -0.04 2.79 2.71 1dcmB1 ASN 26 HD21 -0.03 -0.11 -0.04 -0.04 7.03 6.81 1dcmB1 ASN 26 HD22 -0.03 0.13 -0.05 -0.04 7.74 7.74 1dcmB1 GLY 27 H -0.10 0.56 -0.30 -0.55 8.43 8.04 1dcmB1 GLY 27 HA2 -0.11 -0.00 0.32 -0.51 4.01 3.71 1dcmB1 GLY 27 HA3 -0.21 0.03 0.51 -0.51 4.01 3.83 1dcmB1 PHE 28 H 0.00 0.37 -0.05 -0.55 8.34 8.10 1dcmB1 PHE 28 HA -0.15 0.15 0.58 -0.75 4.62 4.45 1dcmB1 PHE 28 HB2 -0.10 0.07 -0.24 -0.04 3.15 2.85 1dcmB1 PHE 28 HB3 -0.14 -0.06 -0.17 -0.04 3.06 2.65 1dcmB1 PHE 28 HD2 -0.16 0.06 -0.01 -0.04 7.28 7.12 1dcmB1 PHE 28 HE2 0.00 -0.05 -0.07 -0.04 7.38 7.23 1dcmB1 PHE 28 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 1dcmB1 ALA 29 H -0.01 0.20 0.11 -0.55 8.40 8.15 1dcmB1 ALA 29 HA -0.02 0.11 0.78 -0.75 4.34 4.45 1dcmB1 ALA 29 HB3 -0.07 0.07 0.24 -0.04 1.41 1.61 1dcmB1 VAL 30 H -0.02 0.18 0.09 -0.55 8.24 7.93 1dcmB1 VAL 30 HA -0.12 0.22 0.97 -0.75 4.13 4.44 1dcmB1 VAL 30 HB -0.03 -0.02 -0.08 -0.04 2.12 1.95 1dcmB1 VAL 30 HG13 -0.07 -0.06 -0.08 -0.04 0.97 0.71 1dcmB1 VAL 30 HG23 -0.02 0.07 -0.24 -0.04 0.95 0.71 1dcmB1 LYS 31 H -0.10 0.20 0.13 -0.55 8.42 8.10 1dcmB1 LYS 31 HA -0.09 0.03 0.61 -0.75 4.32 4.12 1dcmB1 LYS 31 HB2 0.02 0.11 -0.04 -0.04 1.87 1.92 1dcmB1 LYS 31 HB3 0.08 0.10 0.10 -0.04 1.79 2.02 1dcmB1 LYS 31 HG2 0.14 -0.04 -0.15 -0.04 1.46 1.37 1dcmB1 LYS 31 HG3 -0.32 0.03 -0.08 -0.04 1.46 1.04 1dcmB1 LYS 31 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 1dcmB1 LYS 31 HD3 0.28 0.03 -0.07 -0.04 1.68 1.87 1dcmB1 LYS 31 HE2 -0.83 -0.01 -0.05 -0.04 2.99 2.06 1dcmB1 LYS 31 HE3 -0.35 0.01 -0.00 -0.04 2.99 2.61 1dcmB1 MET 32 H -0.17 0.16 0.10 -0.55 8.47 8.01 1dcmB1 MET 32 HA -0.15 0.12 0.79 -0.75 4.52 4.52 1dcmB1 MET 32 HB2 -0.11 0.03 0.02 -0.04 2.15 2.06 1dcmB1 MET 32 HB3 -0.08 -0.03 -0.11 -0.04 2.03 1.78 1dcmB1 MET 32 HG2 -0.05 -0.02 -0.17 -0.04 2.63 2.35 1dcmB1 MET 32 HG3 -0.05 0.05 -0.09 -0.04 2.56 2.43 1dcmB1 MET 32 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.97 1dcmB1 HIS 33 H -0.04 0.22 0.11 -0.55 8.41 8.16 1dcmB1 HIS 33 HA -0.01 0.14 0.92 -0.75 4.63 4.94 1dcmB1 HIS 33 HB2 -0.01 0.08 0.17 -0.04 3.26 3.45 1dcmB1 HIS 33 HB3 0.09 -0.07 -0.02 -0.04 3.20 3.16 1dcmB1 HIS 33 HD2 -0.14 0.14 -0.18 -0.04 6.97 6.75 1dcmB1 HIS 33 HE1 -0.64 0.03 -0.11 -0.04 7.75 6.99 1dcmB1 GLN 34 H 0.07 0.22 0.11 -0.55 8.47 8.32 1dcmB1 GLN 34 HA 0.03 0.06 0.33 -0.75 4.36 4.02 1dcmB1 GLN 34 HB2 0.03 0.01 0.11 -0.04 2.15 2.26 1dcmB1 GLN 34 HB3 0.02 0.03 0.11 -0.04 2.02 2.15 1dcmB1 GLN 34 HG2 0.07 -0.09 0.07 -0.04 2.40 2.41 1dcmB1 GLN 34 HG3 0.04 -0.02 -0.12 -0.04 2.39 2.25 1dcmB1 GLN 34 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 1dcmB1 GLN 34 HE22 0.05 -0.02 0.00 -0.04 7.69 7.68 1dcmB1 SER 35 H 0.12 0.19 -0.36 -0.55 8.46 7.86 1dcmB1 SER 35 HA 0.06 0.18 0.44 -0.75 4.49 4.41 1dcmB1 SER 35 HB2 0.05 -0.12 0.11 -0.04 3.95 3.94 1dcmB1 SER 35 HB3 0.04 0.26 -0.07 -0.04 3.93 4.12 1dcmB1 ALA 36 H 0.06 0.18 0.12 -0.55 8.40 8.21 1dcmB1 ALA 36 HA 0.12 0.18 0.35 -0.75 4.34 4.23 1dcmB1 ALA 36 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1dcmB1 GLU 37 H 0.05 0.07 -0.03 -0.55 8.60 8.13 1dcmB1 GLU 37 HA 0.03 0.12 0.28 -0.75 4.29 3.96 1dcmB1 GLU 37 HB2 0.03 0.00 -0.04 -0.04 2.09 2.04 1dcmB1 GLU 37 HB3 0.02 0.11 0.02 -0.04 1.99 2.10 1dcmB1 GLU 37 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1dcmB1 GLU 37 HG3 0.03 -0.11 0.07 -0.04 2.34 2.29 1dcmB1 ALA 38 H 0.07 0.01 -0.66 -0.55 8.40 7.27 1dcmB1 ALA 38 HA 0.05 0.13 0.48 -0.75 4.34 4.24 1dcmB1 ALA 38 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 1dcmB1 PHE 39 H 0.15 0.33 -0.13 -0.55 8.34 8.14 1dcmB1 PHE 39 HA -0.27 0.05 0.43 -0.75 4.62 4.08 1dcmB1 PHE 39 HB2 -0.20 -0.04 0.08 -0.04 3.15 2.95 1dcmB1 PHE 39 HB3 -0.09 0.06 0.21 -0.04 3.06 3.20 1dcmB1 PHE 39 HD2 -0.68 -0.04 -0.10 -0.04 7.28 6.42 1dcmB1 PHE 39 HE2 -0.22 0.04 -0.15 -0.04 7.38 7.01 1dcmB1 PHE 39 HZ -0.08 0.09 -0.15 -0.04 7.32 7.13 1dcmB1 LEU 40 H 0.01 0.55 0.03 -0.55 8.37 8.42 1dcmB1 LEU 40 HA -0.25 0.07 0.26 -0.75 4.35 3.68 1dcmB1 LEU 40 HB2 -0.02 -0.09 0.02 -0.04 1.64 1.51 1dcmB1 LEU 40 HB3 -0.06 0.06 -0.10 -0.04 1.64 1.50 1dcmB1 LEU 40 HG 0.00 -0.03 -0.06 -0.04 1.64 1.52 1dcmB1 LEU 40 HD13 -0.00 -0.03 -0.07 -0.04 0.93 0.78 1dcmB1 LEU 40 HD23 -0.07 0.02 -0.10 -0.04 0.89 0.70 1dcmB1 ALA 41 H -0.05 0.19 -0.66 -0.55 8.40 7.33 1dcmB1 ALA 41 HA -0.05 -0.01 0.30 -0.75 4.34 3.81 1dcmB1 ALA 41 HB3 0.01 0.06 0.12 -0.04 1.41 1.57 1dcmB1 PHE 42 H 0.00 0.36 0.00 -0.55 8.34 8.15 1dcmB1 PHE 42 HA -0.11 -0.02 0.36 -0.75 4.62 4.10 1dcmB1 PHE 42 HB2 -0.02 -0.06 0.12 -0.04 3.15 3.15 1dcmB1 PHE 42 HB3 -0.23 0.03 0.15 -0.04 3.06 2.96 1dcmB1 PHE 42 HD2 -0.06 0.00 -0.08 -0.04 7.28 7.11 1dcmB1 PHE 42 HE2 -0.01 0.00 -0.08 -0.04 7.38 7.26 1dcmB1 PHE 42 HZ 0.13 0.02 -0.09 -0.04 7.32 7.34 1dcmB1 ALA 43 H -0.49 0.60 -0.32 -0.55 8.40 7.64 1dcmB1 ALA 43 HA -0.66 -0.08 0.28 -0.75 4.34 3.12 1dcmB1 ALA 43 HB3 -0.53 0.02 -0.05 -0.04 1.41 0.81 1dcmB1 PRO 44 HA -0.15 0.08 0.47 -0.51 4.44 4.33 1dcmB1 PRO 44 HB2 -0.13 0.00 -0.01 -0.04 2.28 2.10 1dcmB1 PRO 44 HB3 -0.10 -0.02 0.11 -0.04 2.02 1.96 1dcmB1 PRO 44 HG2 -0.11 -0.02 0.07 -0.04 2.03 1.93 1dcmB1 PRO 44 HG3 -0.12 0.00 0.05 -0.04 2.03 1.92 1dcmB1 PRO 44 HD2 -0.20 0.41 -0.00 -0.04 3.68 3.84 1dcmB1 PRO 44 HD3 -0.23 0.19 0.11 -0.04 3.65 3.68 1dcmB1 ASP 45 H -0.43 0.37 -0.46 -0.55 8.40 7.33 1dcmB1 ASP 45 HA -0.18 0.10 0.72 -0.75 4.63 4.52 1dcmB1 ASP 45 HB2 -0.70 0.21 0.12 -0.04 2.71 2.30 1dcmB1 ASP 45 HB3 -0.31 -0.08 -0.02 -0.04 2.70 2.25 1dcmB1 VAL 46 H -0.49 0.22 -0.05 -0.55 8.24 7.36 1dcmB1 VAL 46 HA -0.12 -0.08 0.24 -0.75 4.13 3.42 1dcmB1 VAL 46 HB -0.09 0.12 0.03 -0.04 2.12 2.13 1dcmB1 VAL 46 HG13 0.24 -0.03 -0.17 -0.04 0.97 0.97 1dcmB1 VAL 46 HG23 -0.35 -0.01 -0.03 -0.04 0.95 0.53 1dcmB1 ARG 47 H 0.09 0.12 -0.03 -0.55 8.46 8.09 1dcmB1 ASN 48 H 0.07 0.17 0.11 -0.55 8.53 8.33 1dcmB1 ASN 48 HA 0.08 0.02 0.40 -0.75 4.76 4.50 1dcmB1 ASN 48 HB2 0.10 0.30 0.57 -0.04 2.88 3.81 1dcmB1 ASN 48 HB3 0.12 0.03 0.34 -0.04 2.79 3.25 1dcmB1 ASN 48 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 1dcmB1 ASN 48 HD22 0.06 0.09 -0.04 -0.04 7.74 7.80 1dcmB1 GLY 49 H 0.13 0.23 0.15 -0.55 8.43 8.40 1dcmB1 GLY 49 HA2 0.19 -0.02 0.95 -0.51 4.01 4.63 1dcmB1 GLY 49 HA3 0.27 0.00 0.19 -0.51 4.01 3.97 1dcmB1 VAL 50 H 0.15 0.62 0.37 -0.55 8.24 8.83 1dcmB1 VAL 50 HA 0.05 0.20 0.57 -0.75 4.13 4.20 1dcmB1 VAL 50 HB 0.08 -0.07 0.05 -0.04 2.12 2.14 1dcmB1 VAL 50 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 1dcmB1 VAL 50 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1dcmB1 LEU 51 H 0.02 0.66 0.29 -0.55 8.37 8.79 1dcmB1 LEU 51 HA 0.00 0.13 1.20 -0.75 4.35 4.93 1dcmB1 LEU 51 HB2 0.06 0.02 -0.10 -0.04 1.64 1.58 1dcmB1 LEU 51 HB3 0.04 0.12 0.08 -0.04 1.64 1.84 1dcmB1 LEU 51 HG -0.07 -0.08 -0.61 -0.04 1.64 0.84 1dcmB1 LEU 51 HD13 -0.52 0.05 -0.08 -0.04 0.93 0.34 1dcmB1 LEU 51 HD23 0.07 -0.02 -0.16 -0.04 0.89 0.74 1dcmB1 VAL 52 H -0.08 0.59 0.30 -0.55 8.24 8.50 1dcmB1 VAL 52 HA -0.08 0.23 0.94 -0.75 4.13 4.47 1dcmB1 VAL 52 HB -0.09 -0.06 0.04 -0.04 2.12 1.97 1dcmB1 VAL 52 HG13 -0.12 -0.03 -0.12 -0.04 0.97 0.66 1dcmB1 VAL 52 HG23 -0.14 -0.00 -0.16 -0.04 0.95 0.61 1dcmB1 THR 53 H -0.05 0.26 0.16 -0.55 8.28 8.09 1dcmB1 THR 53 HA -0.04 0.19 0.98 -0.75 4.39 4.76 1dcmB1 THR 53 HB -0.02 0.01 0.06 -0.04 4.32 4.34 1dcmB1 THR 53 HG23 0.01 0.02 -0.23 -0.04 1.22 0.97 1dcmB1 ASP 54 H 0.00 0.38 0.25 -0.55 8.40 8.48 1dcmB1 ASP 54 HA 0.03 0.08 0.59 -0.75 4.63 4.57 1dcmB1 ASP 54 HB2 0.04 -0.03 0.15 -0.04 2.71 2.83 1dcmB1 ASP 54 HB3 0.03 -0.06 0.17 -0.04 2.70 2.79 1dcmB1 LEU 55 H 0.04 0.39 0.26 -0.55 8.37 8.51 1dcmB1 LEU 55 HA 0.03 0.03 0.57 -0.75 4.35 4.22 1dcmB1 LEU 55 HB2 0.04 0.09 0.31 -0.04 1.64 2.04 1dcmB1 LEU 55 HB3 0.03 -0.09 0.17 -0.04 1.64 1.71 1dcmB1 LEU 55 HG 0.04 0.12 -0.16 -0.04 1.64 1.60 1dcmB1 LEU 55 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 1dcmB1 LEU 55 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.79 1dcmB1 ARG 56 H 0.03 0.07 0.12 -0.55 8.46 8.13 1dcmB1 ARG 56 HA 0.02 0.00 0.38 -0.75 4.34 3.99 1dcmB1 ARG 56 HB2 0.03 -0.00 0.12 -0.04 1.90 2.01 1dcmB1 ARG 56 HB3 0.02 0.09 0.05 -0.04 1.80 1.92 1dcmB1 ARG 56 HG2 0.03 0.03 0.09 -0.04 1.67 1.78 1dcmB1 ARG 56 HG3 0.03 -0.13 0.19 -0.04 1.67 1.73 1dcmB1 ARG 56 HD2 0.04 -0.04 0.07 -0.04 3.22 3.24 1dcmB1 ARG 56 HD3 0.04 -0.00 0.06 -0.04 3.22 3.27 1dcmB1 MET 57 H 0.02 0.20 0.23 -0.55 8.47 8.37 1dcmB1 MET 57 HA 0.02 0.10 0.66 -0.75 4.52 4.55 1dcmB1 MET 57 HB2 0.02 0.17 -0.04 -0.04 2.15 2.26 1dcmB1 MET 57 HB3 0.02 -0.10 0.07 -0.04 2.03 1.97 1dcmB1 MET 57 HG2 0.03 0.03 -0.34 -0.04 2.63 2.30 1dcmB1 MET 57 HG3 0.02 0.39 -0.32 -0.04 2.56 2.61 1dcmB1 MET 57 HE3 0.02 -0.01 -0.08 -0.04 2.10 2.00 1dcmB1 PRO 58 HA 0.01 0.14 0.54 -0.51 4.44 4.62 1dcmB1 PRO 58 HB2 0.01 0.08 0.05 -0.04 2.28 2.38 1dcmB1 PRO 58 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1dcmB1 PRO 58 HG2 0.02 -0.26 0.21 -0.04 2.03 1.96 1dcmB1 PRO 58 HG3 0.02 0.11 0.13 -0.04 2.03 2.24 1dcmB1 PRO 58 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1dcmB1 PRO 58 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 1dcmB1 ASP 59 H 0.02 0.05 0.05 -0.55 8.40 7.97 1dcmB1 ASP 59 HA 0.01 0.16 0.51 -0.75 4.63 4.56 1dcmB1 ASP 59 HB2 0.02 -0.15 0.22 -0.04 2.71 2.76 1dcmB1 ASP 59 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 1dcmB1 MET 60 H 0.02 0.03 0.05 -0.55 8.47 8.02 1dcmB1 MET 60 HA 0.02 0.21 0.82 -0.75 4.52 4.82 1dcmB1 MET 60 HB2 0.02 0.00 -0.03 -0.04 2.15 2.10 1dcmB1 MET 60 HB3 0.03 -0.14 0.06 -0.04 2.03 1.94 1dcmB1 MET 60 HG2 0.03 0.09 -0.22 -0.04 2.63 2.49 1dcmB1 MET 60 HG3 0.02 0.05 -0.05 -0.04 2.56 2.54 1dcmB1 MET 60 HE3 0.01 0.02 -0.06 -0.04 2.10 2.03 1dcmB1 SER 61 H 0.02 0.15 0.10 -0.55 8.46 8.18 1dcmB1 SER 61 HA 0.02 0.22 0.59 -0.75 4.49 4.57 1dcmB1 SER 61 HB2 0.02 0.15 0.07 -0.04 3.95 4.15 1dcmB1 SER 61 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 1dcmB1 GLY 62 H 0.02 0.39 0.19 -0.55 8.43 8.49 1dcmB1 GLY 62 HA2 0.03 0.12 0.29 -0.51 4.01 3.93 1dcmB1 GLY 62 HA3 0.02 0.11 0.30 -0.51 4.01 3.93 1dcmB1 VAL 63 H 0.02 0.02 -0.14 -0.55 8.24 7.59 1dcmB1 VAL 63 HA 0.02 0.19 0.40 -0.75 4.13 3.98 1dcmB1 VAL 63 HB 0.01 -0.14 0.07 -0.04 2.12 2.03 1dcmB1 VAL 63 HG13 0.01 0.06 -0.11 -0.04 0.97 0.88 1dcmB1 VAL 63 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 1dcmB1 GLU 64 H 0.02 -0.01 -0.22 -0.55 8.60 7.85 1dcmB1 GLU 64 HA 0.01 0.05 0.28 -0.75 4.29 3.88 1dcmB1 GLU 64 HB2 0.02 -0.00 0.09 -0.04 2.09 2.15 1dcmB1 GLU 64 HB3 0.01 0.05 0.02 -0.04 1.99 2.04 1dcmB1 GLU 64 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 1dcmB1 GLU 64 HG3 0.01 -0.10 0.05 -0.04 2.34 2.26 1dcmB1 LEU 65 H 0.03 0.58 -0.27 -0.55 8.37 8.17 1dcmB1 LEU 65 HA 0.04 -0.02 0.38 -0.75 4.35 4.00 1dcmB1 LEU 65 HB2 0.06 -0.12 -0.06 -0.04 1.64 1.47 1dcmB1 LEU 65 HB3 0.05 0.12 0.02 -0.04 1.64 1.79 1dcmB1 LEU 65 HG 0.11 0.12 -0.33 -0.04 1.64 1.51 1dcmB1 LEU 65 HD13 0.17 -0.03 -0.04 -0.04 0.93 0.98 1dcmB1 LEU 65 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1dcmB1 LEU 66 H 0.03 0.41 -0.34 -0.55 8.37 7.92 1dcmB1 LEU 66 HA 0.04 0.09 0.49 -0.75 4.35 4.21 1dcmB1 LEU 66 HB2 0.02 0.11 0.24 -0.04 1.64 1.97 1dcmB1 LEU 66 HB3 0.02 0.11 -0.01 -0.04 1.64 1.72 1dcmB1 LEU 66 HG 0.03 0.13 0.04 -0.04 1.64 1.80 1dcmB1 LEU 66 HD13 0.02 -0.06 -0.08 -0.04 0.93 0.76 1dcmB1 LEU 66 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 1dcmB1 ARG 67 H 0.02 0.39 0.01 -0.55 8.46 8.32 1dcmB1 ARG 67 HA 0.01 0.14 0.50 -0.75 4.34 4.23 1dcmB1 ARG 67 HB2 0.01 -0.00 0.16 -0.04 1.90 2.02 1dcmB1 ARG 67 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1dcmB1 ARG 67 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 1dcmB1 ARG 67 HG3 0.01 0.07 -0.04 -0.04 1.67 1.67 1dcmB1 ARG 67 HD2 0.01 -0.12 -0.11 -0.04 3.22 2.96 1dcmB1 ARG 67 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1dcmB1 ASN 68 H 0.01 0.63 -0.11 -0.55 8.53 8.52 1dcmB1 ASN 68 HA -0.00 -0.03 0.29 -0.75 4.76 4.27 1dcmB1 ASN 68 HB2 0.01 0.11 0.11 -0.04 2.88 3.08 1dcmB1 ASN 68 HB3 -0.01 -0.00 -0.04 -0.04 2.79 2.70 1dcmB1 ASN 68 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.92 1dcmB1 ASN 68 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1dcmB1 LEU 69 H 0.01 0.26 -0.75 -0.55 8.37 7.35 1dcmB1 LEU 69 HA -0.02 0.05 0.59 -0.75 4.35 4.22 1dcmB1 LEU 69 HB2 0.03 0.20 0.11 -0.04 1.64 1.94 1dcmB1 LEU 69 HB3 0.02 0.00 0.03 -0.04 1.64 1.65 1dcmB1 LEU 69 HG 0.04 0.08 0.00 -0.04 1.64 1.72 1dcmB1 LEU 69 HD13 0.12 -0.05 -0.08 -0.04 0.93 0.89 1dcmB1 LEU 69 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 1dcmB1 GLY 70 H 0.01 0.33 -0.22 -0.55 8.43 8.00 1dcmB1 GLY 70 HA2 0.00 0.06 0.51 -0.51 4.01 4.07 1dcmB1 GLY 70 HA3 0.00 0.04 0.43 -0.51 4.01 3.98 1dcmB1 ASP 71 H -0.00 0.44 0.03 -0.55 8.40 8.32 1dcmB1 ASP 71 HA -0.01 -0.01 0.27 -0.75 4.63 4.14 1dcmB1 ASP 71 HB2 -0.01 0.12 0.01 -0.04 2.71 2.79 1dcmB1 ASP 71 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.63 1dcmB1 LEU 72 H -0.02 0.20 -0.76 -0.55 8.37 7.25 1dcmB1 LEU 72 HA -0.02 0.08 0.64 -0.75 4.35 4.29 1dcmB1 LEU 72 HB2 -0.04 0.07 0.02 -0.04 1.64 1.65 1dcmB1 LEU 72 HB3 -0.04 -0.03 0.12 -0.04 1.64 1.64 1dcmB1 LEU 72 HG -0.03 0.21 0.04 -0.04 1.64 1.82 1dcmB1 LEU 72 HD13 -0.06 -0.03 -0.00 -0.04 0.93 0.80 1dcmB1 LEU 72 HD23 -0.03 -0.03 -0.12 -0.04 0.89 0.68 1dcmB1 LYS 73 H -0.01 0.86 -0.23 -0.55 8.42 8.48 1dcmB1 LYS 73 HA -0.01 0.05 0.35 -0.75 4.32 3.96 1dcmB1 ILE 74 H -0.01 0.38 -0.13 -0.55 8.25 7.94 1dcmB1 ILE 74 HA -0.02 0.11 0.60 -0.75 4.18 4.12 1dcmB1 ILE 74 HB -0.02 -0.06 -0.02 -0.04 1.89 1.75 1dcmB1 ILE 74 HG12 -0.06 0.05 -0.11 -0.04 1.49 1.33 1dcmB1 ILE 74 HG13 -0.04 -0.01 -0.29 -0.04 1.21 0.84 1dcmB1 ILE 74 HG23 -0.05 0.00 -0.18 -0.04 0.93 0.67 1dcmB1 ILE 74 HD13 -0.08 -0.04 -0.05 -0.04 0.88 0.67 1dcmB1 ASN 75 H -0.00 0.17 0.11 -0.55 8.53 8.27 1dcmB1 ASN 75 HA 0.02 0.13 0.70 -0.75 4.76 4.85 1dcmB1 ILE 76 H 0.03 0.31 0.00 -0.55 8.25 8.05 1dcmB1 ILE 76 HA 0.06 0.23 0.86 -0.75 4.18 4.57 1dcmB1 ILE 76 HB 0.09 -0.05 0.00 -0.04 1.89 1.89 1dcmB1 ILE 76 HG12 0.09 0.10 -0.00 -0.04 1.49 1.64 1dcmB1 ILE 76 HG13 0.04 -0.09 -0.57 -0.04 1.21 0.55 1dcmB1 ILE 76 HG23 0.17 0.09 -0.11 -0.04 0.93 1.04 1dcmB1 ILE 76 HD13 0.10 -0.01 -0.12 -0.04 0.88 0.81 1dcmB1 PRO 77 HA -0.06 0.02 0.43 -0.51 4.44 4.32 1dcmB1 PRO 77 HB2 -0.07 -0.12 0.07 -0.04 2.28 2.11 1dcmB1 PRO 77 HB3 -0.20 -0.00 0.16 -0.04 2.02 1.94 1dcmB1 PRO 77 HG2 -0.03 0.06 0.00 -0.04 2.03 2.03 1dcmB1 PRO 77 HG3 0.02 0.04 -0.00 -0.04 2.03 2.05 1dcmB1 PRO 77 HD2 0.03 0.15 0.11 -0.04 3.68 3.92 1dcmB1 PRO 77 HD3 0.03 0.21 -0.09 -0.04 3.65 3.76 1dcmB1 SER 78 H -0.06 0.04 0.29 -0.55 8.46 8.19 1dcmB1 SER 78 HA -0.03 0.25 1.38 -0.75 4.49 5.34 1dcmB1 SER 78 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 1dcmB1 SER 78 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 1dcmB1 ILE 79 H -0.06 0.47 0.32 -0.55 8.25 8.43 1dcmB1 ILE 79 HA -0.05 0.15 0.65 -0.75 4.18 4.17 1dcmB1 ILE 79 HB -0.11 -0.08 0.06 -0.04 1.89 1.72 1dcmB1 ILE 79 HG12 -0.09 0.04 -0.06 -0.04 1.49 1.34 1dcmB1 ILE 79 HG13 -0.11 -0.04 -0.25 -0.04 1.21 0.77 1dcmB1 ILE 79 HG23 -0.13 -0.03 -0.24 -0.04 0.93 0.49 1dcmB1 ILE 79 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.57 1dcmB1 VAL 80 H -0.01 0.56 0.39 -0.55 8.24 8.63 1dcmB1 VAL 80 HA -0.01 0.24 0.91 -0.75 4.13 4.51 1dcmB1 VAL 80 HB 0.05 0.07 0.12 -0.04 2.12 2.32 1dcmB1 VAL 80 HG13 0.05 -0.05 -0.28 -0.04 0.97 0.65 1dcmB1 VAL 80 HG23 0.02 0.03 -0.16 -0.04 0.95 0.79 1dcmB1 ILE 81 H -0.01 0.68 0.19 -0.55 8.25 8.56 1dcmB1 ILE 81 HA -0.05 0.18 0.93 -0.75 4.18 4.49 1dcmB1 ILE 81 HB 0.01 -0.06 0.03 -0.04 1.89 1.83 1dcmB1 ILE 81 HG12 -0.29 0.01 -0.04 -0.04 1.49 1.13 1dcmB1 ILE 81 HG13 -0.20 0.02 -0.18 -0.04 1.21 0.80 1dcmB1 ILE 81 HG23 0.15 -0.00 -0.14 -0.04 0.93 0.90 1dcmB1 ILE 81 HD13 -0.10 -0.02 -0.14 -0.04 0.88 0.58 1dcmB1 THR 82 H 0.07 0.45 0.16 -0.55 8.28 8.41 1dcmB1 THR 82 HA 0.07 0.06 0.87 -0.75 4.39 4.63 1dcmB1 THR 82 HB 0.09 -0.05 0.18 -0.04 4.32 4.50 1dcmB1 THR 82 HG23 0.16 0.01 -0.10 -0.04 1.22 1.24 1dcmB1 GLY 83 H 0.07 0.09 0.21 -0.55 8.43 8.25 1dcmB1 GLY 83 HA2 0.09 0.12 0.71 -0.51 4.01 4.43 1dcmB1 GLY 83 HA3 0.07 0.07 0.34 -0.51 4.01 3.98 1dcmB1 HIS 84 H 0.17 0.12 0.16 -0.55 8.41 8.31 1dcmB1 HIS 84 HA 0.05 0.06 0.49 -0.75 4.63 4.47 1dcmB1 HIS 84 HB2 0.02 0.02 0.13 -0.04 3.26 3.40 1dcmB1 HIS 84 HB3 0.02 -0.03 0.12 -0.04 3.20 3.27 1dcmB1 HIS 84 HD2 0.02 -0.02 -0.15 -0.04 6.97 6.78 1dcmB1 HIS 84 HE1 0.02 0.01 0.04 -0.04 7.75 7.77 1dcmB1 GLY 85 H -0.26 0.13 0.21 -0.55 8.43 7.96 1dcmB1 GLY 85 HA2 -0.08 0.01 0.34 -0.51 4.01 3.77 1dcmB1 GLY 85 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1dcmB1 ASP 86 H 0.02 0.29 -0.18 -0.55 8.40 7.98 1dcmB1 ASP 86 HA 0.02 0.16 0.83 -0.75 4.63 4.89 1dcmB1 ASP 86 HB2 0.05 0.12 -0.15 -0.04 2.71 2.68 1dcmB1 ASP 86 HB3 0.04 -0.11 0.24 -0.04 2.70 2.83 1dcmB1 VAL 87 H -0.00 0.28 0.00 -0.55 8.24 7.97 1dcmB1 VAL 87 HA -0.03 0.13 0.64 -0.75 4.13 4.11 1dcmB1 VAL 87 HB -0.02 0.06 0.12 -0.04 2.12 2.24 1dcmB1 VAL 87 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 1dcmB1 VAL 87 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 1dcmB1 PRO 88 HA -0.02 0.11 0.41 -0.51 4.44 4.43 1dcmB1 PRO 88 HB2 -0.00 -0.01 0.03 -0.04 2.28 2.26 1dcmB1 PRO 88 HB3 -0.01 0.10 0.07 -0.04 2.02 2.15 1dcmB1 PRO 88 HG2 -0.00 0.10 0.09 -0.04 2.03 2.17 1dcmB1 PRO 88 HG3 -0.01 0.10 0.10 -0.04 2.03 2.17 1dcmB1 PRO 88 HD2 -0.00 0.06 0.10 -0.04 3.68 3.79 1dcmB1 PRO 88 HD3 -0.01 0.11 0.23 -0.04 3.65 3.93 1dcmB1 MET 89 H -0.00 0.10 -0.34 -0.55 8.47 7.69 1dcmB1 MET 89 HA 0.00 0.09 0.40 -0.75 4.52 4.26 1dcmB1 MET 89 HB2 0.02 0.04 0.04 -0.04 2.15 2.21 1dcmB1 MET 89 HB3 0.02 -0.02 0.00 -0.04 2.03 1.99 1dcmB1 MET 89 HG2 0.01 -0.04 -0.01 -0.04 2.63 2.55 1dcmB1 MET 89 HG3 0.02 0.02 0.01 -0.04 2.56 2.57 1dcmB1 MET 89 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 1dcmB1 ALA 90 H -0.00 0.27 -0.14 -0.55 8.40 7.99 1dcmB1 ALA 90 HA 0.02 0.00 0.28 -0.75 4.34 3.89 1dcmB1 ALA 90 HB3 -0.10 0.04 0.11 -0.04 1.41 1.42 1dcmB1 VAL 91 H -0.07 0.46 -0.23 -0.55 8.24 7.85 1dcmB1 VAL 91 HA -0.10 0.05 0.39 -0.75 4.13 3.71 1dcmB1 VAL 91 HB -0.05 0.07 0.17 -0.04 2.12 2.28 1dcmB1 VAL 91 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.77 1dcmB1 VAL 91 HG23 -0.09 0.02 0.01 -0.04 0.95 0.85 1dcmB1 GLU 92 H -0.02 0.66 0.01 -0.55 8.60 8.69 1dcmB1 GLU 92 HA -0.01 0.01 0.31 -0.75 4.29 3.85 1dcmB1 GLU 92 HB2 -0.01 0.17 0.19 -0.04 2.09 2.39 1dcmB1 GLU 92 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 1dcmB1 GLU 92 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1dcmB1 GLU 92 HG3 -0.00 0.02 0.07 -0.04 2.34 2.38 1dcmB1 ALA 93 H -0.01 0.37 -0.72 -0.55 8.40 7.49 1dcmB1 ALA 93 HA 0.01 0.07 0.62 -0.75 4.34 4.28 1dcmB1 ALA 93 HB3 0.02 0.03 -0.01 -0.04 1.41 1.41 1dcmB1 MET 94 H -0.02 0.47 0.09 -0.55 8.47 8.46 1dcmB1 MET 94 HA 0.01 0.26 0.60 -0.75 4.52 4.62 1dcmB1 MET 94 HB2 -0.04 0.03 0.15 -0.04 2.15 2.25 1dcmB1 MET 94 HB3 -0.02 0.03 0.06 -0.04 2.03 2.06 1dcmB1 MET 94 HG2 -0.07 0.14 0.10 -0.04 2.63 2.76 1dcmB1 MET 94 HG3 -0.09 -0.07 0.01 -0.04 2.56 2.37 1dcmB1 MET 94 HE3 0.03 0.05 -0.01 -0.04 2.10 2.13 1dcmB1 LYS 95 H -0.01 0.37 -0.10 -0.55 8.42 8.13 1dcmB1 LYS 95 HA -0.01 0.09 0.44 -0.75 4.32 4.09 1dcmB1 LYS 95 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 1dcmB1 LYS 95 HB3 -0.01 0.07 0.00 -0.04 1.79 1.82 1dcmB1 LYS 95 HG2 -0.00 0.03 0.03 -0.04 1.46 1.47 1dcmB1 LYS 95 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 1dcmB1 LYS 95 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1dcmB1 LYS 95 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 1dcmB1 LYS 95 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1dcmB1 LYS 95 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 1dcmB1 ALA 96 H 0.00 0.07 -0.69 -0.55 8.40 7.23 1dcmB1 ALA 96 HA 0.01 0.15 0.70 -0.75 4.34 4.44 1dcmB1 ALA 96 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 1dcmB1 GLY 97 H 0.01 0.28 -0.44 -0.55 8.43 7.73 1dcmB1 GLY 97 HA2 0.02 0.01 0.21 -0.51 4.01 3.74 1dcmB1 GLY 97 HA3 0.02 0.20 0.79 -0.51 4.01 4.51 1dcmB1 ALA 98 H 0.01 0.50 0.16 -0.55 8.40 8.53 1dcmB1 ALA 98 HA 0.00 0.07 0.63 -0.75 4.34 4.29 1dcmB1 ALA 98 HB3 0.02 -0.04 -0.08 -0.04 1.41 1.27 1dcmB1 VAL 99 H -0.04 0.13 0.31 -0.55 8.24 8.09 1dcmB1 VAL 99 HA -0.00 0.10 0.43 -0.75 4.13 3.91 1dcmB1 VAL 99 HB -0.12 -0.07 0.07 -0.04 2.12 1.96 1dcmB1 VAL 99 HG13 -0.20 -0.01 -0.13 -0.04 0.97 0.59 1dcmB1 VAL 99 HG23 -0.25 -0.03 0.17 -0.04 0.95 0.79 1dcmB1 ASP 100 H -0.01 0.27 0.03 -0.55 8.40 8.14 1dcmB1 ASP 100 HA 0.13 0.14 0.74 -0.75 4.63 4.89 1dcmB1 ASP 100 HB2 -0.02 0.03 -0.34 -0.04 2.71 2.33 1dcmB1 ASP 100 HB3 -0.05 -0.06 -0.09 -0.04 2.70 2.46 1dcmB1 PHE 101 H 0.33 0.24 0.21 -0.55 8.34 8.57 1dcmB1 PHE 101 HA -0.04 0.28 0.99 -0.75 4.62 5.10 1dcmB1 PHE 101 HB2 -0.02 -0.06 0.05 -0.04 3.15 3.08 1dcmB1 PHE 101 HB3 -0.02 0.07 -0.05 -0.04 3.06 3.02 1dcmB1 PHE 101 HD2 -0.01 -0.03 -0.01 -0.04 7.28 7.19 1dcmB1 PHE 101 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 1dcmB1 PHE 101 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 1dcmB1 ILE 102 H -0.08 0.42 0.26 -0.55 8.25 8.30 1dcmB1 ILE 102 HA -0.58 0.17 0.89 -0.75 4.18 3.91 1dcmB1 ILE 102 HB -0.29 -0.07 0.08 -0.04 1.89 1.56 1dcmB1 ILE 102 HG12 -0.29 0.10 -0.13 -0.04 1.49 1.14 1dcmB1 ILE 102 HG13 -0.26 -0.07 -0.76 -0.04 1.21 0.08 1dcmB1 ILE 102 HG23 -0.21 0.04 -0.10 -0.04 0.93 0.62 1dcmB1 ILE 102 HD13 -0.31 -0.03 -0.16 -0.04 0.88 0.35 1dcmB1 GLU 103 H -0.24 0.16 0.05 -0.55 8.60 8.02 1dcmB1 GLU 103 HA 0.09 0.02 0.39 -0.75 4.29 4.03 1dcmB1 GLU 103 HB2 0.13 -0.01 0.06 -0.04 2.09 2.23 1dcmB1 GLU 103 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 1dcmB1 GLU 103 HG2 0.03 0.24 -0.04 -0.04 2.34 2.53 1dcmB1 GLU 103 HG3 0.04 0.02 -0.03 -0.04 2.34 2.33 1dcmB1 LYS 104 H 0.12 0.10 -0.03 -0.55 8.42 8.05 1dcmB1 LYS 104 HA 0.20 0.05 0.75 -0.75 4.32 4.56 1dcmB1 LYS 104 HB2 0.13 -0.05 0.22 -0.04 1.87 2.12 1dcmB1 LYS 104 HB3 0.06 0.01 0.10 -0.04 1.79 1.92 1dcmB1 LYS 104 HG2 0.24 -0.12 0.06 -0.04 1.46 1.61 1dcmB1 LYS 104 HG3 0.28 0.17 -0.04 -0.04 1.46 1.83 1dcmB1 LYS 104 HD2 0.06 -0.02 0.03 -0.04 1.69 1.71 1dcmB1 LYS 104 HD3 0.20 -0.03 -0.02 -0.04 1.68 1.79 1dcmB1 LYS 104 HE2 0.11 0.33 -0.15 -0.04 2.99 3.24 1dcmB1 LYS 104 HE3 0.09 -0.11 0.07 -0.04 2.99 2.99 1dcmB1 PRO 105 HA -0.11 -0.06 0.45 -0.51 4.44 4.21 1dcmB1 PRO 105 HB2 -0.14 0.12 0.04 -0.04 2.28 2.27 1dcmB1 PRO 105 HB3 -0.09 -0.02 0.11 -0.04 2.02 1.98 1dcmB1 PRO 105 HG2 -0.00 0.07 0.17 -0.04 2.03 2.23 1dcmB1 PRO 105 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 1dcmB1 PRO 105 HD2 0.15 0.13 0.49 -0.04 3.68 4.41 1dcmB1 PRO 105 HD3 0.02 0.04 0.00 -0.04 3.65 3.67 1dcmB1 PHE 106 H -0.57 0.01 0.11 -0.55 8.34 7.35 1dcmB1 PHE 106 HA -0.01 0.23 0.63 -0.75 4.62 4.71 1dcmB1 PHE 106 HB2 -0.03 -0.21 0.14 -0.04 3.15 3.01 1dcmB1 PHE 106 HB3 -0.04 0.24 0.03 -0.04 3.06 3.24 1dcmB1 PHE 106 HD2 -0.02 0.01 -0.16 -0.04 7.28 7.07 1dcmB1 PHE 106 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.26 1dcmB1 PHE 106 HZ -0.01 0.00 -0.05 -0.04 7.32 7.22 1dcmB1 GLU 107 H 0.30 0.22 0.10 -0.55 8.60 8.68 1dcmB1 GLU 107 HA 0.04 0.11 0.54 -0.75 4.29 4.23 1dcmB1 GLU 107 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 1dcmB1 GLU 107 HB3 0.02 0.22 -0.06 -0.04 1.99 2.13 1dcmB1 GLU 107 HG2 0.06 -0.20 0.04 -0.04 2.34 2.19 1dcmB1 GLU 107 HG3 0.03 0.10 -0.04 -0.04 2.34 2.38 1dcmB1 ASP 108 H 0.09 0.24 0.09 -0.55 8.40 8.27 1dcmB1 ASP 108 HA 0.12 0.05 0.36 -0.75 4.63 4.40 1dcmB1 ASP 108 HB2 0.04 -0.05 0.10 -0.04 2.71 2.75 1dcmB1 ASP 108 HB3 0.04 0.12 0.02 -0.04 2.70 2.84 1dcmB1 THR 109 H 0.04 0.12 -0.15 -0.55 8.28 7.74 1dcmB1 THR 109 HA 0.03 0.07 0.29 -0.75 4.39 4.04 1dcmB1 THR 109 HB 0.02 0.06 -0.09 -0.04 4.32 4.27 1dcmB1 THR 109 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1dcmB1 VAL 110 H 0.05 0.57 -0.07 -0.55 8.24 8.23 1dcmB1 VAL 110 HA -0.01 0.13 0.62 -0.75 4.13 4.12 1dcmB1 VAL 110 HB 0.05 -0.05 0.18 -0.04 2.12 2.26 1dcmB1 VAL 110 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.79 1dcmB1 VAL 110 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1dcmB1 ILE 111 H 0.00 0.27 -0.08 -0.55 8.25 7.88 1dcmB1 ILE 111 HA -0.18 0.10 0.44 -0.75 4.18 3.79 1dcmB1 ILE 111 HB -0.33 -0.08 -0.01 -0.04 1.89 1.42 1dcmB1 ILE 111 HG12 -0.22 0.04 -0.15 -0.04 1.49 1.12 1dcmB1 ILE 111 HG13 -0.31 0.01 -0.03 -0.04 1.21 0.84 1dcmB1 ILE 111 HG23 0.01 0.08 -0.04 -0.04 0.93 0.94 1dcmB1 ILE 111 HD13 -0.71 -0.01 -0.10 -0.04 0.88 0.03 1dcmB1 ILE 112 H 0.03 0.67 0.02 -0.55 8.25 8.42 1dcmB1 ILE 112 HA 0.13 0.05 0.29 -0.75 4.18 3.90 1dcmB1 ILE 112 HB 0.09 0.03 -0.06 -0.04 1.89 1.91 1dcmB1 ILE 112 HG12 0.28 0.02 -0.04 -0.04 1.49 1.71 1dcmB1 ILE 112 HG13 0.10 0.11 0.05 -0.04 1.21 1.42 1dcmB1 ILE 112 HG23 0.26 0.02 -0.07 -0.04 0.93 1.09 1dcmB1 ILE 112 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.70 1dcmB1 GLU 113 H 0.02 0.25 -0.52 -0.55 8.60 7.80 1dcmB1 GLU 113 HA 0.05 0.11 0.63 -0.75 4.29 4.32 1dcmB1 GLU 113 HB2 -0.00 0.08 0.14 -0.04 2.09 2.26 1dcmB1 GLU 113 HB3 0.01 -0.04 0.06 -0.04 1.99 1.99 1dcmB1 GLU 113 HG2 0.02 0.12 0.14 -0.04 2.34 2.57 1dcmB1 GLU 113 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 1dcmB1 ALA 114 H -0.04 0.35 -0.17 -0.55 8.40 7.99 1dcmB1 ALA 114 HA -0.04 0.05 0.37 -0.75 4.34 3.96 1dcmB1 ALA 114 HB3 -0.11 0.01 0.06 -0.04 1.41 1.32 1dcmB1 ILE 115 H -0.04 0.34 -0.42 -0.55 8.25 7.59 1dcmB1 ILE 115 HA -0.08 0.05 0.45 -0.75 4.18 3.85 1dcmB1 ILE 115 HB -0.07 0.07 0.04 -0.04 1.89 1.89 1dcmB1 ILE 115 HG12 -0.18 -0.02 -0.12 -0.04 1.49 1.13 1dcmB1 ILE 115 HG13 -0.16 0.04 -0.10 -0.04 1.21 0.95 1dcmB1 ILE 115 HG23 -0.16 0.01 -0.29 -0.04 0.93 0.45 1dcmB1 ILE 115 HD13 -0.41 -0.03 -0.17 -0.04 0.88 0.23 1dcmB1 GLU 116 H 0.08 0.35 -0.22 -0.55 8.60 8.26 1dcmB1 GLU 116 HA 0.14 0.06 0.40 -0.75 4.29 4.13 1dcmB1 GLU 116 HB2 0.07 0.08 0.20 -0.04 2.09 2.40 1dcmB1 GLU 116 HB3 0.07 -0.02 0.00 -0.04 1.99 2.01 1dcmB1 GLU 116 HG2 0.21 -0.01 0.03 -0.04 2.34 2.53 1dcmB1 GLU 116 HG3 0.25 0.16 0.12 -0.04 2.34 2.83 1dcmB1 ARG 117 H 0.01 0.44 -0.28 -0.55 8.46 8.07 1dcmB1 ARG 117 HA 0.02 0.04 0.30 -0.75 4.34 3.95 1dcmB1 ARG 117 HB2 -0.02 0.05 0.07 -0.04 1.90 1.96 1dcmB1 ARG 117 HB3 0.00 0.00 -0.09 -0.04 1.80 1.68 1dcmB1 ARG 117 HG2 0.02 -0.02 0.01 -0.04 1.67 1.64 1dcmB1 ARG 117 HG3 0.01 0.10 0.00 -0.04 1.67 1.75 1dcmB1 ARG 117 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 1dcmB1 ARG 117 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 1dcmB1 ALA 118 H -0.07 0.30 -0.38 -0.55 8.40 7.70 1dcmB1 ALA 118 HA -0.32 0.05 0.41 -0.75 4.34 3.72 1dcmB1 ALA 118 HB3 -0.15 -0.00 0.03 -0.04 1.41 1.25 1dcmB1 SER 119 H -0.10 0.39 -0.50 -0.55 8.46 7.70 1dcmB1 SER 119 HA -0.32 0.04 0.48 -0.75 4.49 3.94 1dcmB1 SER 119 HB2 -1.23 -0.04 0.07 -0.04 3.95 2.70 1dcmB1 SER 119 HB3 -0.41 0.04 0.05 -0.04 3.93 3.56 1dcmB1 GLU 120 H -0.00 0.40 -0.48 -0.55 8.60 7.97 1dcmB1 GLU 120 HA -0.01 0.11 0.62 -0.75 4.29 4.25 1dcmB1 GLU 120 HB2 0.08 0.23 0.13 -0.04 2.09 2.50 1dcmB1 GLU 120 HB3 0.03 -0.06 0.10 -0.04 1.99 2.02 1dcmB1 GLU 120 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1dcmB1 GLU 120 HG3 -0.00 0.10 -0.06 -0.04 2.34 2.33 1dcmB1 HIS 121 H 0.15 0.28 -0.41 -0.55 8.41 7.89 1dcmB1 HIS 121 HA -0.02 0.10 0.61 -0.75 4.63 4.57 1dcmB1 HIS 121 HB2 -0.03 0.11 0.07 -0.04 3.26 3.37 1dcmB1 HIS 121 HB3 -0.02 -0.01 0.12 -0.04 3.20 3.25 1dcmB1 HIS 121 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 1dcmB1 HIS 121 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.60 1dcmB1 LEU 122 H 0.00 0.14 -0.53 -0.55 8.37 7.43 1dcmB1 LEU 122 HA 0.01 0.11 0.58 -0.75 4.35 4.29 1dcmB1 LEU 122 HB2 -0.06 0.16 0.16 -0.04 1.64 1.86 1dcmB1 LEU 122 HB3 -0.01 -0.05 0.18 -0.04 1.64 1.71 1dcmB1 LEU 122 HG -0.10 -0.01 0.01 -0.04 1.64 1.50 1dcmB1 LEU 122 HD13 -0.21 0.01 0.00 -0.04 0.93 0.70 1dcmB1 LEU 122 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 1dcmB1 VAL 123 H -0.01 0.31 0.02 -0.55 8.24 8.01 1dcmB1 VAL 123 HA -0.00 0.17 0.29 -0.75 4.13 3.83 1dcmB1 VAL 123 HB 0.00 -0.03 0.05 -0.04 2.12 2.10 1dcmB1 VAL 123 HG13 -0.00 0.05 -0.10 -0.04 0.97 0.87 1dcmB1 VAL 123 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85