============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 12 0.840 33.535 1.735 23.209 -99.200 -91.000 PHE 23 1.000 35.732 17.080 12.763 -99.200 -91.000 TYR 30 0.840 30.740 14.694 11.853 -99.200 -91.000 TYR 33 0.840 25.490 9.953 20.711 -99.200 -91.000 HIS 44 0.900 17.256 15.225 24.406 -99.200 -91.000 HIS 46 0.900 18.386 16.797 20.376 -99.200 -91.000 TYR 53 0.840 20.739 8.435 16.906 -99.200 -91.000 TYR 54 0.840 27.789 5.693 8.867 -99.200 -91.000 PHE 78 1.000 16.021 13.417 9.054 -99.200 -91.000 HIS 85 0.900 16.364 12.124 19.047 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dctA1 MET 1 HA -0.04 -0.09 0.19 -0.75 4.52 3.82 2dctA1 MET 1 HB2 -0.03 -0.02 0.01 -0.04 2.15 2.08 2dctA1 MET 1 HB3 -0.01 -0.02 -0.00 -0.04 2.03 1.96 2dctA1 MET 1 HG2 -0.04 0.07 -0.51 -0.04 2.63 2.11 2dctA1 MET 1 HG3 -0.06 -0.02 -0.07 -0.04 2.56 2.37 2dctA1 MET 1 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.00 2dctA1 GLU 2 H -0.07 0.10 0.06 -0.55 8.60 8.14 2dctA1 GLU 2 HA 0.07 0.15 0.74 -0.75 4.29 4.50 2dctA1 GLU 2 HB2 -0.14 -0.05 0.18 -0.04 2.09 2.04 2dctA1 GLU 2 HB3 0.30 0.03 0.01 -0.04 1.99 2.29 2dctA1 GLU 2 HG2 0.06 0.06 -0.02 -0.04 2.34 2.40 2dctA1 GLU 2 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2dctA1 ILE 3 H 0.10 0.35 0.14 -0.55 8.25 8.28 2dctA1 ILE 3 HA 0.18 0.11 0.80 -0.75 4.18 4.52 2dctA1 ILE 3 HB 0.03 0.02 -0.20 -0.04 1.89 1.70 2dctA1 ILE 3 HG12 0.06 -0.03 -0.23 -0.04 1.49 1.25 2dctA1 ILE 3 HG13 0.07 -0.00 0.03 -0.04 1.21 1.27 2dctA1 ILE 3 HG23 0.04 0.02 -0.01 -0.04 0.93 0.94 2dctA1 ILE 3 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 2dctA1 LYS 4 H 0.19 0.23 0.10 -0.55 8.42 8.38 2dctA1 LYS 4 HA 0.03 0.21 0.89 -0.75 4.32 4.70 2dctA1 LYS 4 HB2 -0.16 -0.04 -0.11 -0.04 1.87 1.52 2dctA1 LYS 4 HB3 -0.07 0.05 -0.11 -0.04 1.79 1.62 2dctA1 LYS 4 HG2 0.01 0.11 -0.21 -0.04 1.46 1.32 2dctA1 LYS 4 HG3 0.04 -0.10 -0.43 -0.04 1.46 0.94 2dctA1 LYS 4 HD2 -0.41 0.01 -0.03 -0.04 1.69 1.22 2dctA1 LYS 4 HD3 -0.11 -0.01 -0.04 -0.04 1.68 1.48 2dctA1 LYS 4 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.84 2dctA1 LYS 4 HE3 -0.04 -0.07 -0.01 -0.04 2.99 2.83 2dctA1 ASP 5 H 0.01 0.25 0.06 -0.55 8.40 8.17 2dctA1 ASP 5 HA 0.03 0.11 0.65 -0.75 4.63 4.67 2dctA1 ASP 5 HB2 0.02 0.07 0.07 -0.04 2.71 2.84 2dctA1 ASP 5 HB3 0.02 0.02 0.19 -0.04 2.70 2.89 2dctA1 LEU 6 H 0.04 0.25 0.07 -0.55 8.37 8.19 2dctA1 LEU 6 HA -0.01 0.11 0.20 -0.75 4.35 3.90 2dctA1 LEU 6 HB2 0.06 -0.05 0.08 -0.04 1.64 1.68 2dctA1 LEU 6 HB3 0.03 0.04 -0.07 -0.04 1.64 1.60 2dctA1 LEU 6 HG 0.09 0.04 0.07 -0.04 1.64 1.80 2dctA1 LEU 6 HD13 0.13 0.01 -0.04 -0.04 0.93 0.99 2dctA1 LEU 6 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 2dctA1 LYS 7 H 0.03 0.10 -0.11 -0.55 8.42 7.88 2dctA1 LYS 7 HA 0.03 0.07 0.36 -0.75 4.32 4.03 2dctA1 LYS 7 HB2 0.03 -0.05 0.05 -0.04 1.87 1.86 2dctA1 LYS 7 HB3 0.04 0.07 -0.07 -0.04 1.79 1.78 2dctA1 LYS 7 HG2 0.04 0.04 -0.01 -0.04 1.46 1.48 2dctA1 LYS 7 HG3 0.04 0.02 -0.02 -0.04 1.46 1.47 2dctA1 LYS 7 HD2 0.04 -0.03 -0.10 -0.04 1.69 1.55 2dctA1 LYS 7 HD3 0.05 -0.06 0.02 -0.04 1.68 1.65 2dctA1 LYS 7 HE2 0.03 0.01 -0.17 -0.04 2.99 2.82 2dctA1 LYS 7 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.96 2dctA1 ARG 8 H 0.02 0.10 -0.34 -0.55 8.46 7.69 2dctA1 ARG 8 HA 0.02 0.07 0.36 -0.75 4.34 4.05 2dctA1 ARG 8 HB2 0.01 0.12 0.07 -0.04 1.90 2.05 2dctA1 ARG 8 HB3 0.01 0.02 0.10 -0.04 1.80 1.89 2dctA1 ARG 8 HG2 0.02 0.01 -0.00 -0.04 1.67 1.66 2dctA1 ARG 8 HG3 0.02 -0.10 0.01 -0.04 1.67 1.55 2dctA1 ARG 8 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 2dctA1 ARG 8 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 2dctA1 LEU 9 H -0.01 0.41 -0.60 -0.55 8.37 7.63 2dctA1 LEU 9 HA -0.02 0.10 0.60 -0.75 4.35 4.28 2dctA1 LEU 9 HB2 -0.04 0.14 0.04 -0.04 1.64 1.74 2dctA1 LEU 9 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 2dctA1 LEU 9 HG -0.03 0.05 -0.14 -0.04 1.64 1.47 2dctA1 LEU 9 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 2dctA1 LEU 9 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 2dctA1 ALA 10 H -0.01 0.35 -0.16 -0.55 8.40 8.03 2dctA1 ALA 10 HA -0.14 -0.05 0.34 -0.75 4.34 3.74 2dctA1 ALA 10 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.34 2dctA1 ARG 11 H -0.28 0.25 0.22 -0.55 8.46 8.10 2dctA1 ARG 11 HA 0.00 0.11 0.66 -0.75 4.34 4.36 2dctA1 ARG 11 HB2 -0.08 -0.04 0.03 -0.04 1.90 1.77 2dctA1 ARG 11 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 2dctA1 ARG 11 HG2 -0.04 0.25 -0.45 -0.04 1.67 1.39 2dctA1 ARG 11 HG3 -0.02 -0.06 -0.06 -0.04 1.67 1.49 2dctA1 ARG 11 HD2 0.01 -0.09 0.03 -0.04 3.22 3.13 2dctA1 ARG 11 HD3 0.02 0.18 0.12 -0.04 3.22 3.50 2dctA1 TYR 12 H 0.17 0.20 0.10 -0.55 8.29 8.22 2dctA1 TYR 12 HA -0.00 0.18 1.06 -0.75 4.56 5.04 2dctA1 TYR 12 HB2 -0.00 -0.00 0.01 -0.04 3.06 3.03 2dctA1 TYR 12 HB3 -0.00 0.04 -0.13 -0.04 2.98 2.85 2dctA1 TYR 12 HD2 0.00 0.00 -0.31 -0.04 7.15 6.80 2dctA1 TYR 12 HE2 0.01 0.07 -0.20 -0.04 6.85 6.68 2dctA1 ASN 13 H 0.05 0.23 0.18 -0.55 8.53 8.45 2dctA1 ASN 13 HA 0.03 0.15 0.79 -0.75 4.76 4.99 2dctA1 ASN 13 HB2 -0.01 -0.02 0.04 -0.04 2.88 2.85 2dctA1 ASN 13 HB3 0.00 0.53 0.21 -0.04 2.79 3.49 2dctA1 ASN 13 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 2dctA1 ASN 13 HD22 -0.02 0.06 -0.01 -0.04 7.74 7.73 2dctA1 PRO 14 HA 0.03 0.11 0.44 -0.51 4.44 4.51 2dctA1 PRO 14 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 2dctA1 PRO 14 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 2dctA1 PRO 14 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 2dctA1 PRO 14 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2dctA1 PRO 14 HD2 0.02 0.06 0.27 -0.04 3.68 3.99 2dctA1 PRO 14 HD3 0.03 0.23 0.20 -0.04 3.65 4.07 2dctA1 GLU 15 H 0.01 0.05 -0.19 -0.55 8.60 7.92 2dctA1 GLU 15 HA 0.00 0.15 0.59 -0.75 4.29 4.28 2dctA1 GLU 15 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 2dctA1 GLU 15 HB3 -0.00 0.01 0.04 -0.04 1.99 2.00 2dctA1 GLU 15 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 2dctA1 GLU 15 HG3 -0.00 0.00 0.01 -0.04 2.34 2.32 2dctA1 LYS 16 H 0.00 0.21 -0.16 -0.55 8.42 7.91 2dctA1 LYS 16 HA -0.01 0.08 0.45 -0.75 4.32 4.09 2dctA1 LYS 16 HB2 -0.03 -0.04 0.17 -0.04 1.87 1.94 2dctA1 LYS 16 HB3 -0.01 0.14 -0.12 -0.04 1.79 1.76 2dctA1 LYS 16 HG2 -0.02 -0.15 -0.15 -0.04 1.46 1.11 2dctA1 LYS 16 HG3 -0.03 0.22 -0.23 -0.04 1.46 1.38 2dctA1 LYS 16 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 2dctA1 LYS 16 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 2dctA1 LYS 16 HE2 -0.05 0.09 0.01 -0.04 2.99 2.99 2dctA1 LYS 16 HE3 -0.03 -0.00 0.05 -0.04 2.99 2.96 2dctA1 MET 17 H -0.03 0.09 0.20 -0.55 8.47 8.18 2dctA1 MET 17 HA -0.00 0.06 0.53 -0.75 4.52 4.36 2dctA1 MET 17 HB2 -0.03 -0.11 0.04 -0.04 2.15 2.01 2dctA1 MET 17 HB3 -0.10 0.04 0.06 -0.04 2.03 1.98 2dctA1 MET 17 HG2 -0.18 0.10 -0.45 -0.04 2.63 2.06 2dctA1 MET 17 HG3 -0.03 0.02 -0.29 -0.04 2.56 2.21 2dctA1 MET 17 HE3 -0.57 0.01 -0.15 -0.04 2.10 1.34 2dctA1 ALA 18 H -0.06 0.55 0.45 -0.55 8.40 8.80 2dctA1 ALA 18 HA -0.07 0.13 0.85 -0.75 4.34 4.49 2dctA1 ALA 18 HB3 -0.10 -0.02 0.19 -0.04 1.41 1.43 2dctA1 LYS 19 H -0.09 0.24 0.18 -0.55 8.42 8.20 2dctA1 LYS 19 HA -0.07 0.19 0.94 -0.75 4.32 4.63 2dctA1 LYS 19 HB2 -0.25 0.00 -0.01 -0.04 1.87 1.56 2dctA1 LYS 19 HB3 -0.08 -0.00 0.18 -0.04 1.79 1.85 2dctA1 LYS 19 HG2 0.05 -0.01 -0.20 -0.04 1.46 1.25 2dctA1 LYS 19 HG3 0.10 -0.00 -0.06 -0.04 1.46 1.46 2dctA1 LYS 19 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 2dctA1 LYS 19 HD3 0.08 -0.02 -0.07 -0.04 1.68 1.63 2dctA1 LYS 19 HE2 -0.28 -0.01 -0.08 -0.04 2.99 2.57 2dctA1 LYS 19 HE3 -0.24 0.02 -0.05 -0.04 2.99 2.68 2dctA1 ILE 20 H 0.05 0.83 0.26 -0.55 8.25 8.84 2dctA1 ILE 20 HA -0.01 0.23 0.98 -0.75 4.18 4.63 2dctA1 ILE 20 HB -0.03 -0.10 0.13 -0.04 1.89 1.85 2dctA1 ILE 20 HG12 -0.05 0.05 -0.12 -0.04 1.49 1.33 2dctA1 ILE 20 HG13 -0.07 -0.13 -0.44 -0.04 1.21 0.53 2dctA1 ILE 20 HG23 -0.04 0.07 -0.12 -0.04 0.93 0.80 2dctA1 ILE 20 HD13 -0.12 0.12 0.05 -0.04 0.88 0.89 2dctA1 PRO 21 HA 0.04 -0.05 0.54 -0.51 4.44 4.46 2dctA1 PRO 21 HB2 0.02 0.03 0.00 -0.04 2.28 2.28 2dctA1 PRO 21 HB3 0.04 0.05 0.03 -0.04 2.02 2.10 2dctA1 PRO 21 HG2 0.02 0.04 0.04 -0.04 2.03 2.09 2dctA1 PRO 21 HG3 0.04 -0.00 -0.01 -0.04 2.03 2.01 2dctA1 PRO 21 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2dctA1 PRO 21 HD3 0.01 0.32 -0.01 -0.04 3.65 3.93 2dctA1 VAL 22 H 0.03 0.60 0.59 -0.55 8.24 8.91 2dctA1 VAL 22 HA -0.19 0.11 0.62 -0.75 4.13 3.92 2dctA1 VAL 22 HB 0.11 0.07 0.14 -0.04 2.12 2.40 2dctA1 VAL 22 HG13 -0.90 -0.03 -0.16 -0.04 0.97 -0.16 2dctA1 VAL 22 HG23 -0.02 -0.03 -0.09 -0.04 0.95 0.77 2dctA1 PHE 23 H 0.10 0.31 0.27 -0.55 8.34 8.47 2dctA1 PHE 23 HA 0.00 0.22 0.83 -0.75 4.62 4.92 2dctA1 PHE 23 HB2 -0.06 -0.05 -0.02 -0.04 3.15 2.98 2dctA1 PHE 23 HB3 -0.05 0.01 -0.07 -0.04 3.06 2.91 2dctA1 PHE 23 HD2 -0.30 -0.01 -0.04 -0.04 7.28 6.89 2dctA1 PHE 23 HE2 -0.20 -0.05 -0.22 -0.04 7.38 6.88 2dctA1 PHE 23 HZ -0.07 -0.10 -0.06 -0.04 7.32 7.05 2dctA1 GLN 24 H 0.17 0.22 0.05 -0.55 8.47 8.36 2dctA1 GLN 24 HA 0.08 0.17 0.83 -0.75 4.36 4.69 2dctA1 GLN 24 HB2 0.06 -0.02 0.19 -0.04 2.15 2.34 2dctA1 GLN 24 HB3 0.04 0.02 0.04 -0.04 2.02 2.09 2dctA1 GLN 24 HG2 0.05 0.00 -0.15 -0.04 2.40 2.27 2dctA1 GLN 24 HG3 0.04 0.01 -0.02 -0.04 2.39 2.37 2dctA1 GLN 24 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.90 2dctA1 GLN 24 HE22 0.04 0.03 -0.23 -0.04 7.69 7.49 2dctA1 SER 25 H 0.08 0.39 0.11 -0.55 8.46 8.49 2dctA1 SER 25 HA 0.01 0.15 0.89 -0.75 4.49 4.79 2dctA1 SER 25 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 2dctA1 SER 25 HB3 0.06 0.27 0.11 -0.04 3.93 4.33 2dctA1 GLU 26 H -0.00 0.18 0.16 -0.55 8.60 8.40 2dctA1 GLU 26 HA 0.01 0.16 0.52 -0.75 4.29 4.23 2dctA1 GLU 26 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 2dctA1 GLU 26 HB3 0.00 0.04 0.12 -0.04 1.99 2.11 2dctA1 GLU 26 HG2 0.00 0.04 0.00 -0.04 2.34 2.34 2dctA1 GLU 26 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 2dctA1 ARG 27 H 0.00 -0.05 -0.26 -0.55 8.46 7.61 2dctA1 ARG 27 HA 0.00 0.20 0.78 -0.75 4.34 4.57 2dctA1 ARG 27 HB2 -0.01 -0.01 -0.00 -0.04 1.90 1.84 2dctA1 ARG 27 HB3 -0.00 0.03 0.08 -0.04 1.80 1.86 2dctA1 ARG 27 HG2 -0.01 -0.12 -0.03 -0.04 1.67 1.47 2dctA1 ARG 27 HG3 -0.02 0.03 -0.00 -0.04 1.67 1.64 2dctA1 ARG 27 HD2 -0.01 0.02 0.02 -0.04 3.22 3.22 2dctA1 ARG 27 HD3 -0.00 0.07 -0.16 -0.04 3.22 3.09 2dctA1 MET 28 H 0.03 0.25 -0.13 -0.55 8.47 8.07 2dctA1 MET 28 HA 0.01 0.17 0.59 -0.75 4.52 4.53 2dctA1 MET 28 HB2 0.05 0.14 0.01 -0.04 2.15 2.31 2dctA1 MET 28 HB3 0.03 0.05 -0.30 -0.04 2.03 1.77 2dctA1 MET 28 HG2 0.04 -0.19 -0.20 -0.04 2.63 2.24 2dctA1 MET 28 HG3 0.13 -0.01 -0.52 -0.04 2.56 2.11 2dctA1 MET 28 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.93 2dctA1 LEU 29 H 0.02 0.75 0.38 -0.55 8.37 8.97 2dctA1 LEU 29 HA 0.07 0.15 0.85 -0.75 4.35 4.67 2dctA1 LEU 29 HB2 -0.00 -0.06 0.19 -0.04 1.64 1.72 2dctA1 LEU 29 HB3 0.05 -0.01 0.04 -0.04 1.64 1.67 2dctA1 LEU 29 HG -0.01 0.01 -0.02 -0.04 1.64 1.58 2dctA1 LEU 29 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 2dctA1 LEU 29 HD23 0.03 0.03 -0.01 -0.04 0.89 0.90 2dctA1 TYR 30 H 0.18 0.31 0.06 -0.55 8.29 8.28 2dctA1 TYR 30 HA 0.02 0.20 0.78 -0.75 4.56 4.80 2dctA1 TYR 30 HB2 0.11 0.01 -0.15 -0.04 3.06 2.99 2dctA1 TYR 30 HB3 0.17 -0.13 0.25 -0.04 2.98 3.23 2dctA1 TYR 30 HD2 0.03 -0.04 -0.07 -0.04 7.15 7.04 2dctA1 TYR 30 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 2dctA1 ASP 31 H -0.12 0.86 0.23 -0.55 8.40 8.82 2dctA1 ASP 31 HA 0.03 0.07 1.21 -0.75 4.63 5.19 2dctA1 ASP 31 HB2 0.08 0.02 -0.09 -0.04 2.71 2.67 2dctA1 ASP 31 HB3 0.18 0.07 -0.15 -0.04 2.70 2.76 2dctA1 LEU 32 H 0.05 0.72 0.29 -0.55 8.37 8.88 2dctA1 LEU 32 HA -0.01 0.39 1.10 -0.75 4.35 5.08 2dctA1 LEU 32 HB2 -0.01 0.06 0.15 -0.04 1.64 1.80 2dctA1 LEU 32 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 2dctA1 LEU 32 HG -0.02 -0.03 -0.12 -0.04 1.64 1.42 2dctA1 LEU 32 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2dctA1 LEU 32 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.74 2dctA1 TYR 33 H 0.12 0.54 0.31 -0.55 8.29 8.71 2dctA1 TYR 33 HA -0.02 0.31 1.02 -0.75 4.56 5.11 2dctA1 TYR 33 HB2 0.05 -0.10 0.11 -0.04 3.06 3.08 2dctA1 TYR 33 HB3 0.03 0.01 -0.11 -0.04 2.98 2.87 2dctA1 TYR 33 HD2 0.08 0.02 -0.44 -0.04 7.15 6.76 2dctA1 TYR 33 HE2 0.14 -0.00 -0.15 -0.04 6.85 6.80 2dctA1 ALA 34 H -0.05 0.78 0.27 -0.55 8.40 8.85 2dctA1 ALA 34 HA -0.07 0.22 1.00 -0.75 4.34 4.74 2dctA1 ALA 34 HB3 -0.79 -0.03 0.13 -0.04 1.41 0.68 2dctA1 LEU 35 H 0.18 0.77 0.25 -0.55 8.37 9.02 2dctA1 LEU 35 HA 0.10 0.10 1.08 -0.75 4.35 4.87 2dctA1 LEU 35 HB2 0.08 -0.04 0.04 -0.04 1.64 1.68 2dctA1 LEU 35 HB3 0.05 0.12 -0.12 -0.04 1.64 1.66 2dctA1 LEU 35 HG 0.05 -0.00 -0.35 -0.04 1.64 1.29 2dctA1 LEU 35 HD13 0.13 -0.00 -0.37 -0.04 0.93 0.65 2dctA1 LEU 35 HD23 0.04 0.00 -0.35 -0.04 0.89 0.54 2dctA1 LEU 36 H 0.13 0.14 0.10 -0.55 8.37 8.19 2dctA1 LEU 36 HA -0.02 0.06 0.53 -0.75 4.35 4.16 2dctA1 LEU 36 HB2 0.05 0.04 -0.00 -0.04 1.64 1.68 2dctA1 LEU 36 HB3 -0.01 0.10 0.04 -0.04 1.64 1.72 2dctA1 LEU 36 HG 0.25 -0.09 -0.13 -0.04 1.64 1.63 2dctA1 LEU 36 HD13 0.05 0.05 -0.24 -0.04 0.93 0.75 2dctA1 LEU 36 HD23 -0.24 -0.00 -0.08 -0.04 0.89 0.53 2dctA1 PRO 37 HA -0.01 0.09 0.37 -0.51 4.44 4.38 2dctA1 PRO 37 HB2 -0.02 -0.05 -0.00 -0.04 2.28 2.17 2dctA1 PRO 37 HB3 -0.02 0.26 0.10 -0.04 2.02 2.32 2dctA1 PRO 37 HG2 -0.04 0.12 -0.22 -0.04 2.03 1.86 2dctA1 PRO 37 HG3 -0.03 0.03 -0.63 -0.04 2.03 1.36 2dctA1 PRO 37 HD2 -0.04 0.08 0.07 -0.04 3.68 3.74 2dctA1 PRO 37 HD3 -0.07 0.04 -0.07 -0.04 3.65 3.51 2dctA1 GLY 38 H -0.00 0.63 0.33 -0.55 8.43 8.83 2dctA1 GLY 38 HA2 -0.01 -0.04 0.40 -0.51 4.01 3.85 2dctA1 GLY 38 HA3 -0.00 0.05 0.48 -0.51 4.01 4.02 2dctA1 GLN 39 H 0.01 0.50 -0.38 -0.55 8.47 8.05 2dctA1 GLN 39 HA 0.00 0.16 0.73 -0.75 4.36 4.50 2dctA1 GLN 39 HB2 0.03 -0.01 0.08 -0.04 2.15 2.21 2dctA1 GLN 39 HB3 0.01 -0.17 0.14 -0.04 2.02 1.97 2dctA1 GLN 39 HG2 0.01 0.07 -0.18 -0.04 2.40 2.26 2dctA1 GLN 39 HG3 0.02 0.19 -0.23 -0.04 2.39 2.33 2dctA1 GLN 39 HE21 0.03 0.84 -0.09 -0.04 6.97 7.71 2dctA1 GLN 39 HE22 0.02 0.11 -0.42 -0.04 7.69 7.35 2dctA1 ALA 40 H -0.01 0.23 0.28 -0.55 8.40 8.35 2dctA1 ALA 40 HA 0.00 0.05 0.55 -0.75 4.34 4.19 2dctA1 ALA 40 HB3 -0.01 0.06 -0.07 -0.04 1.41 1.35 2dctA1 GLN 41 H 0.02 0.58 0.28 -0.55 8.47 8.80 2dctA1 GLN 41 HA -0.05 0.10 0.81 -0.75 4.36 4.47 2dctA1 GLN 41 HB2 0.08 -0.03 0.05 -0.04 2.15 2.21 2dctA1 GLN 41 HB3 0.15 -0.18 0.24 -0.04 2.02 2.19 2dctA1 GLN 41 HG2 0.03 0.22 -0.10 -0.04 2.40 2.51 2dctA1 GLN 41 HG3 0.04 -0.04 -0.02 -0.04 2.39 2.33 2dctA1 GLN 41 HE21 0.11 -0.00 -0.13 -0.04 6.97 6.90 2dctA1 GLN 41 HE22 0.03 0.51 -0.04 -0.04 7.69 8.15 2dctA1 LYS 42 H -0.02 0.13 0.04 -0.55 8.42 8.01 2dctA1 LYS 42 HA -0.01 -0.02 0.33 -0.75 4.32 3.87 2dctA1 LYS 42 HB2 0.00 0.01 0.05 -0.04 1.87 1.88 2dctA1 LYS 42 HB3 -0.00 0.04 0.07 -0.04 1.79 1.85 2dctA1 LYS 42 HG2 -0.01 0.00 0.03 -0.04 1.46 1.44 2dctA1 LYS 42 HG3 -0.02 0.00 0.08 -0.04 1.46 1.48 2dctA1 LYS 42 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 2dctA1 LYS 42 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 2dctA1 LYS 42 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 2dctA1 LYS 42 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2dctA1 VAL 43 H -0.02 0.01 0.13 -0.55 8.24 7.81 2dctA1 VAL 43 HA -0.06 0.24 0.36 -0.75 4.13 3.92 2dctA1 VAL 43 HB -0.04 -0.06 0.06 -0.04 2.12 2.04 2dctA1 VAL 43 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 2dctA1 VAL 43 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 2dctA1 HIS 44 H -0.29 0.64 0.49 -0.55 8.41 8.71 2dctA1 HIS 44 HA -0.18 0.10 0.77 -0.75 4.63 4.57 2dctA1 HIS 44 HB2 -0.17 0.14 -0.18 -0.04 3.26 3.02 2dctA1 HIS 44 HB3 -0.45 -0.01 -0.02 -0.04 3.20 2.68 2dctA1 HIS 44 HD2 -0.07 0.04 0.02 -0.04 6.97 6.92 2dctA1 HIS 44 HE1 0.07 -0.06 -0.01 -0.04 7.75 7.71 2dctA1 VAL 45 H -0.97 0.25 0.14 -0.55 8.24 7.10 2dctA1 VAL 45 HA -0.08 0.30 0.77 -0.75 4.13 4.37 2dctA1 VAL 45 HB -0.21 -0.05 0.04 -0.04 2.12 1.86 2dctA1 VAL 45 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.58 2dctA1 VAL 45 HG23 -0.10 0.01 -0.28 -0.04 0.95 0.54 2dctA1 HIS 46 H 0.20 0.36 0.00 -0.55 8.41 8.43 2dctA1 HIS 46 HA 0.12 0.14 0.87 -0.75 4.63 5.01 2dctA1 HIS 46 HB2 0.12 0.22 0.18 -0.04 3.26 3.75 2dctA1 HIS 46 HB3 0.09 -0.10 0.06 -0.04 3.20 3.20 2dctA1 HIS 46 HD2 0.26 -0.01 0.01 -0.04 6.97 7.18 2dctA1 HIS 46 HE1 0.14 0.00 -0.13 -0.04 7.75 7.72 2dctA1 GLU 47 H 0.09 0.24 0.03 -0.55 8.60 8.41 2dctA1 GLU 47 HA 0.04 0.07 0.40 -0.75 4.29 4.05 2dctA1 GLU 47 HB2 0.04 -0.01 0.08 -0.04 2.09 2.15 2dctA1 GLU 47 HB3 0.03 0.05 0.04 -0.04 1.99 2.06 2dctA1 GLU 47 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2dctA1 GLU 47 HG3 0.00 0.02 -0.01 -0.04 2.34 2.32 2dctA1 GLY 48 H 0.09 0.00 -0.28 -0.55 8.43 7.70 2dctA1 GLY 48 HA2 0.03 0.26 0.94 -0.51 4.01 4.73 2dctA1 GLY 48 HA3 0.03 -0.01 0.26 -0.51 4.01 3.79 2dctA1 SER 49 H 0.09 0.23 -0.15 -0.55 8.46 8.08 2dctA1 SER 49 HA 0.00 0.34 1.01 -0.75 4.49 5.09 2dctA1 SER 49 HB2 -0.14 -0.18 -0.10 -0.04 3.95 3.48 2dctA1 SER 49 HB3 -0.12 0.09 -0.24 -0.04 3.93 3.62 2dctA1 ASP 50 H 0.02 0.80 0.41 -0.55 8.40 9.08 2dctA1 ASP 50 HA -0.02 0.17 0.90 -0.75 4.63 4.92 2dctA1 ASP 50 HB2 0.12 0.04 0.17 -0.04 2.71 3.00 2dctA1 ASP 50 HB3 0.39 0.01 -0.02 -0.04 2.70 3.03 2dctA1 LYS 51 H -0.11 0.67 0.32 -0.55 8.42 8.75 2dctA1 LYS 51 HA -0.12 0.43 1.19 -0.75 4.32 5.07 2dctA1 LYS 51 HB2 -0.15 -0.02 -0.19 -0.04 1.87 1.47 2dctA1 LYS 51 HB3 -0.49 -0.01 0.07 -0.04 1.79 1.32 2dctA1 LYS 51 HG2 -0.80 -0.06 -0.24 -0.04 1.46 0.31 2dctA1 LYS 51 HG3 -0.29 0.08 -0.13 -0.04 1.46 1.08 2dctA1 LYS 51 HD2 0.19 -0.01 -0.15 -0.04 1.69 1.68 2dctA1 LYS 51 HD3 -0.11 0.01 -0.16 -0.04 1.68 1.38 2dctA1 LYS 51 HE2 -0.28 -0.04 -0.19 -0.04 2.99 2.43 2dctA1 LYS 51 HE3 -0.06 -0.01 -0.22 -0.04 2.99 2.66 2dctA1 VAL 52 H -0.17 0.69 0.38 -0.55 8.24 8.59 2dctA1 VAL 52 HA 0.04 0.30 1.14 -0.75 4.13 4.87 2dctA1 VAL 52 HB -0.04 -0.07 0.11 -0.04 2.12 2.07 2dctA1 VAL 52 HG13 0.05 0.01 -0.20 -0.04 0.97 0.78 2dctA1 VAL 52 HG23 0.10 -0.02 -0.20 -0.04 0.95 0.79 2dctA1 TYR 53 H 0.15 0.66 0.35 -0.55 8.29 8.91 2dctA1 TYR 53 HA -0.08 0.17 0.92 -0.75 4.56 4.82 2dctA1 TYR 53 HB2 0.01 -0.05 0.09 -0.04 3.06 3.08 2dctA1 TYR 53 HB3 -0.03 -0.01 -0.08 -0.04 2.98 2.82 2dctA1 TYR 53 HD2 -0.07 0.01 -0.13 -0.04 7.15 6.92 2dctA1 TYR 53 HE2 0.13 0.03 -0.15 -0.04 6.85 6.82 2dctA1 TYR 54 H 0.12 0.49 0.29 -0.55 8.29 8.63 2dctA1 TYR 54 HA 0.03 0.30 0.99 -0.75 4.56 5.13 2dctA1 TYR 54 HB2 -0.02 -0.00 -0.10 -0.04 3.06 2.90 2dctA1 TYR 54 HB3 -0.05 0.01 0.15 -0.04 2.98 3.05 2dctA1 TYR 54 HD2 -0.01 -0.05 -0.27 -0.04 7.15 6.78 2dctA1 TYR 54 HE2 0.01 0.05 -0.17 -0.04 6.85 6.70 2dctA1 ALA 55 H -0.33 0.75 0.19 -0.55 8.40 8.46 2dctA1 ALA 55 HA -0.18 0.07 0.70 -0.75 4.34 4.17 2dctA1 ALA 55 HB3 -0.15 0.08 -0.18 -0.04 1.41 1.11 2dctA1 LEU 56 H -0.17 0.50 0.48 -0.55 8.37 8.63 2dctA1 LEU 56 HA -0.19 0.04 0.60 -0.75 4.35 4.04 2dctA1 LEU 56 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 2dctA1 LEU 56 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 2dctA1 LEU 56 HG 0.05 0.02 -0.04 -0.04 1.64 1.62 2dctA1 LEU 56 HD13 0.04 -0.02 -0.23 -0.04 0.93 0.68 2dctA1 LEU 56 HD23 0.28 -0.01 -0.04 -0.04 0.89 1.08 2dctA1 GLU 57 H -0.05 0.49 0.30 -0.55 8.60 8.79 2dctA1 GLU 57 HA -0.03 0.16 0.84 -0.75 4.29 4.51 2dctA1 GLU 57 HB2 0.04 -0.08 -0.02 -0.04 2.09 1.98 2dctA1 GLU 57 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 2dctA1 GLU 57 HG2 0.01 0.12 -0.11 -0.04 2.34 2.33 2dctA1 GLU 57 HG3 0.02 -0.11 -0.35 -0.04 2.34 1.86 2dctA1 GLY 58 H -0.02 0.09 0.15 -0.55 8.43 8.10 2dctA1 GLY 58 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.86 2dctA1 GLY 58 HA3 -0.01 0.27 0.55 -0.51 4.01 4.32 2dctA1 GLU 59 H -0.01 0.25 0.21 -0.55 8.60 8.50 2dctA1 GLU 59 HA -0.04 0.42 0.93 -0.75 4.29 4.84 2dctA1 GLU 59 HB2 -0.02 0.01 -0.13 -0.04 2.09 1.91 2dctA1 GLU 59 HB3 -0.02 -0.01 -0.16 -0.04 1.99 1.76 2dctA1 GLU 59 HG2 -0.02 -0.08 0.03 -0.04 2.34 2.23 2dctA1 GLU 59 HG3 -0.02 -0.04 -0.16 -0.04 2.34 2.08 2dctA1 VAL 60 H -0.04 0.53 0.28 -0.55 8.24 8.47 2dctA1 VAL 60 HA -0.03 0.14 0.92 -0.75 4.13 4.41 2dctA1 VAL 60 HB -0.06 -0.02 -0.15 -0.04 2.12 1.85 2dctA1 VAL 60 HG13 -0.01 -0.01 -0.36 -0.04 0.97 0.55 2dctA1 VAL 60 HG23 -0.10 0.00 -0.20 -0.04 0.95 0.61 2dctA1 VAL 61 H -0.04 0.73 0.37 -0.55 8.24 8.75 2dctA1 VAL 61 HA -0.03 0.15 0.83 -0.75 4.13 4.33 2dctA1 VAL 61 HB -0.03 -0.03 0.20 -0.04 2.12 2.23 2dctA1 VAL 61 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 2dctA1 VAL 61 HG23 -0.02 -0.02 -0.04 -0.04 0.95 0.84 2dctA1 VAL 62 H -0.04 0.69 0.36 -0.55 8.24 8.70 2dctA1 VAL 62 HA -0.14 0.23 1.10 -0.75 4.13 4.56 2dctA1 VAL 62 HB -0.16 -0.06 -0.03 -0.04 2.12 1.83 2dctA1 VAL 62 HG13 -0.00 0.03 -0.03 -0.04 0.97 0.92 2dctA1 VAL 62 HG23 -0.09 0.02 -0.19 -0.04 0.95 0.65 2dctA1 ARG 63 H -0.03 0.73 0.36 -0.55 8.46 8.97 2dctA1 ARG 63 HA 0.01 0.30 1.17 -0.75 4.34 5.07 2dctA1 ARG 63 HB2 -0.00 -0.06 -0.09 -0.04 1.90 1.71 2dctA1 ARG 63 HB3 0.02 -0.13 0.06 -0.04 1.80 1.71 2dctA1 ARG 63 HG2 0.03 0.11 -0.36 -0.04 1.67 1.41 2dctA1 ARG 63 HG3 0.01 0.03 -0.18 -0.04 1.67 1.48 2dctA1 ARG 63 HD2 -0.00 -0.07 -0.15 -0.04 3.22 2.96 2dctA1 ARG 63 HD3 0.00 -0.12 -0.24 -0.04 3.22 2.82 2dctA1 VAL 64 H 0.04 0.73 0.16 -0.55 8.24 8.62 2dctA1 VAL 64 HA 0.11 0.24 0.87 -0.75 4.13 4.60 2dctA1 VAL 64 HB 0.04 -0.08 0.10 -0.04 2.12 2.13 2dctA1 VAL 64 HG13 -0.03 0.05 0.04 -0.04 0.97 0.99 2dctA1 VAL 64 HG23 0.12 -0.02 -0.33 -0.04 0.95 0.68 2dctA1 GLY 65 H 0.05 0.77 0.18 -0.55 8.43 8.88 2dctA1 GLY 65 HA2 0.01 0.04 0.42 -0.51 4.01 3.98 2dctA1 GLY 65 HA3 0.01 -0.04 0.49 -0.51 4.01 3.96 2dctA1 GLU 66 H 0.00 0.11 0.25 -0.55 8.60 8.42 2dctA1 GLU 66 HA 0.00 0.13 0.54 -0.75 4.29 4.21 2dctA1 GLU 66 HB2 0.00 0.00 0.11 -0.04 2.09 2.16 2dctA1 GLU 66 HB3 0.00 -0.01 0.18 -0.04 1.99 2.13 2dctA1 GLU 66 HG2 0.00 0.03 0.02 -0.04 2.34 2.34 2dctA1 GLU 66 HG3 0.00 -0.05 0.06 -0.04 2.34 2.32 2dctA1 GLU 67 H 0.01 0.49 -0.31 -0.55 8.60 8.24 2dctA1 GLU 67 HA 0.01 0.21 1.12 -0.75 4.29 4.87 2dctA1 GLU 67 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 2dctA1 GLU 67 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2dctA1 GLU 67 HG2 0.01 0.05 -0.08 -0.04 2.34 2.28 2dctA1 GLU 67 HG3 0.01 -0.14 -0.30 -0.04 2.34 1.86 2dctA1 GLU 68 H 0.01 0.26 0.23 -0.55 8.60 8.55 2dctA1 GLU 68 HA 0.00 0.42 1.00 -0.75 4.29 4.96 2dctA1 GLU 68 HB2 -0.00 -0.05 0.04 -0.04 2.09 2.03 2dctA1 GLU 68 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.83 2dctA1 GLU 68 HG2 -0.00 0.05 -0.12 -0.04 2.34 2.23 2dctA1 GLU 68 HG3 0.00 0.00 -0.31 -0.04 2.34 1.99 2dctA1 ALA 69 H -0.00 0.65 0.35 -0.55 8.40 8.86 2dctA1 ALA 69 HA 0.00 0.12 0.73 -0.75 4.34 4.44 2dctA1 ALA 69 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 2dctA1 LEU 70 H -0.00 0.17 0.15 -0.55 8.37 8.14 2dctA1 LEU 70 HA -0.02 0.14 0.76 -0.75 4.35 4.48 2dctA1 LEU 70 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.65 2dctA1 LEU 70 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.75 2dctA1 LEU 70 HG -0.01 -0.01 -0.37 -0.04 1.64 1.20 2dctA1 LEU 70 HD13 -0.02 0.04 -0.18 -0.04 0.93 0.74 2dctA1 LEU 70 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2dctA1 LEU 71 H -0.03 0.79 0.37 -0.55 8.37 8.95 2dctA1 LEU 71 HA -0.01 0.11 0.68 -0.75 4.35 4.38 2dctA1 LEU 71 HB2 -0.04 -0.02 0.00 -0.04 1.64 1.55 2dctA1 LEU 71 HB3 -0.06 -0.10 0.20 -0.04 1.64 1.64 2dctA1 LEU 71 HG -0.04 0.10 -0.18 -0.04 1.64 1.48 2dctA1 LEU 71 HD13 0.05 0.01 -0.39 -0.04 0.93 0.56 2dctA1 LEU 71 HD23 -0.01 -0.03 -0.26 -0.04 0.89 0.55 2dctA1 ALA 72 H -0.01 0.21 0.03 -0.55 8.40 8.09 2dctA1 ALA 72 HA -0.03 0.11 0.62 -0.75 4.34 4.28 2dctA1 ALA 72 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 2dctA1 PRO 73 HA -0.15 0.17 0.32 -0.51 4.44 4.26 2dctA1 PRO 73 HB2 -0.03 -0.04 0.05 -0.04 2.28 2.23 2dctA1 PRO 73 HB3 -0.05 0.11 0.00 -0.04 2.02 2.04 2dctA1 PRO 73 HG2 -0.03 -0.07 0.06 -0.04 2.03 1.96 2dctA1 PRO 73 HG3 -0.05 0.15 -0.01 -0.04 2.03 2.08 2dctA1 PRO 73 HD2 -0.02 0.03 0.13 -0.04 3.68 3.77 2dctA1 PRO 73 HD3 -0.03 0.12 0.03 -0.04 3.65 3.73 2dctA1 GLY 74 H -0.32 0.73 0.33 -0.55 8.43 8.62 2dctA1 GLY 74 HA2 0.18 -0.04 0.38 -0.51 4.01 4.02 2dctA1 GLY 74 HA3 0.06 0.07 0.59 -0.51 4.01 4.22 2dctA1 MET 75 H -0.08 0.48 -0.16 -0.55 8.47 8.16 2dctA1 MET 75 HA 0.10 0.15 0.94 -0.75 4.52 4.95 2dctA1 MET 75 HB2 -0.00 0.05 0.09 -0.04 2.15 2.24 2dctA1 MET 75 HB3 0.04 0.01 0.04 -0.04 2.03 2.08 2dctA1 MET 75 HG2 0.03 0.00 -0.06 -0.04 2.63 2.57 2dctA1 MET 75 HG3 0.01 0.14 -0.23 -0.04 2.56 2.44 2dctA1 MET 75 HE3 0.02 0.00 0.04 -0.04 2.10 2.13 2dctA1 ALA 76 H 0.12 0.23 0.24 -0.55 8.40 8.45 2dctA1 ALA 76 HA 0.20 0.35 1.17 -0.75 4.34 5.30 2dctA1 ALA 76 HB3 0.16 -0.01 0.00 -0.04 1.41 1.52 2dctA1 ALA 77 H 0.18 0.72 0.38 -0.55 8.40 9.12 2dctA1 ALA 77 HA 0.14 0.14 0.89 -0.75 4.34 4.75 2dctA1 ALA 77 HB3 0.15 0.00 -0.06 -0.04 1.41 1.46 2dctA1 PHE 78 H 0.23 0.19 0.15 -0.55 8.34 8.35 2dctA1 PHE 78 HA -0.01 0.21 0.99 -0.75 4.62 5.05 2dctA1 PHE 78 HB2 0.01 -0.02 -0.02 -0.04 3.15 3.08 2dctA1 PHE 78 HB3 0.02 -0.01 0.16 -0.04 3.06 3.18 2dctA1 PHE 78 HD2 -0.02 0.06 -0.03 -0.04 7.28 7.24 2dctA1 PHE 78 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 2dctA1 PHE 78 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2dctA1 ALA 79 H -0.07 0.98 0.37 -0.55 8.40 9.14 2dctA1 ALA 79 HA -0.23 0.16 0.92 -0.75 4.34 4.43 2dctA1 ALA 79 HB3 -0.23 0.00 0.09 -0.04 1.41 1.23 2dctA1 PRO 80 HA -0.39 -0.02 0.57 -0.51 4.44 4.08 2dctA1 PRO 80 HB2 -0.16 0.10 0.04 -0.04 2.28 2.22 2dctA1 PRO 80 HB3 -0.54 -0.02 0.09 -0.04 2.02 1.50 2dctA1 PRO 80 HG2 -0.20 0.03 0.03 -0.04 2.03 1.86 2dctA1 PRO 80 HG3 -0.25 0.02 0.05 -0.04 2.03 1.81 2dctA1 PRO 80 HD2 -0.33 0.10 0.22 -0.04 3.68 3.64 2dctA1 PRO 80 HD3 -0.95 0.13 -0.06 -0.04 3.65 2.73 2dctA1 ALA 81 H -0.04 0.00 0.08 -0.55 8.40 7.89 2dctA1 ALA 81 HA 0.04 0.32 0.49 -0.75 4.34 4.43 2dctA1 ALA 81 HB3 0.03 0.00 -0.17 -0.04 1.41 1.23 2dctA1 GLY 82 H 0.07 0.45 0.14 -0.55 8.43 8.55 2dctA1 GLY 82 HA2 0.02 -0.12 0.25 -0.51 4.01 3.66 2dctA1 GLY 82 HA3 0.01 0.12 0.59 -0.51 4.01 4.22 2dctA1 ALA 83 H -0.00 0.60 -0.41 -0.55 8.40 8.04 2dctA1 ALA 83 HA 0.01 0.05 0.57 -0.75 4.34 4.22 2dctA1 ALA 83 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 2dctA1 PRO 84 HA -0.05 0.25 0.56 -0.51 4.44 4.69 2dctA1 PRO 84 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 2dctA1 PRO 84 HB3 -0.04 -0.00 0.06 -0.04 2.02 1.99 2dctA1 PRO 84 HG2 0.01 0.01 0.16 -0.04 2.03 2.17 2dctA1 PRO 84 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2dctA1 PRO 84 HD2 0.01 -0.04 0.33 -0.04 3.68 3.94 2dctA1 PRO 84 HD3 -0.00 0.22 0.27 -0.04 3.65 4.09 2dctA1 HIS 85 H -0.36 0.56 0.48 -0.55 8.41 8.54 2dctA1 HIS 85 HA 0.06 0.31 0.75 -0.75 4.63 4.99 2dctA1 HIS 85 HB2 0.27 -0.02 0.14 -0.04 3.26 3.61 2dctA1 HIS 85 HB3 0.09 -0.00 -0.08 -0.04 3.20 3.16 2dctA1 HIS 85 HD2 0.33 -0.05 -0.23 -0.04 6.97 6.97 2dctA1 HIS 85 HE1 -0.08 -0.26 -0.16 -0.04 7.75 7.20 2dctA1 GLY 86 H 0.13 0.58 0.44 -0.55 8.43 9.02 2dctA1 GLY 86 HA2 0.13 0.11 0.43 -0.51 4.01 4.17 2dctA1 GLY 86 HA3 0.02 0.07 0.30 -0.51 4.01 3.88 2dctA1 VAL 87 H -0.00 0.40 0.29 -0.55 8.24 8.38 2dctA1 VAL 87 HA -0.15 0.35 0.93 -0.75 4.13 4.50 2dctA1 VAL 87 HB -0.15 -0.01 -0.11 -0.04 2.12 1.80 2dctA1 VAL 87 HG13 -0.89 -0.01 -0.22 -0.04 0.97 -0.19 2dctA1 VAL 87 HG23 0.06 -0.03 -0.05 -0.04 0.95 0.89 2dctA1 ARG 88 H -0.06 0.56 0.29 -0.55 8.46 8.70 2dctA1 ARG 88 HA -0.01 0.22 1.01 -0.75 4.34 4.80 2dctA1 ARG 88 HB2 -0.02 -0.07 0.08 -0.04 1.90 1.84 2dctA1 ARG 88 HB3 -0.01 0.08 -0.11 -0.04 1.80 1.72 2dctA1 ARG 88 HG2 -0.01 0.05 -0.18 -0.04 1.67 1.49 2dctA1 ARG 88 HG3 -0.02 -0.06 -0.43 -0.04 1.67 1.12 2dctA1 ARG 88 HD2 -0.01 0.03 -0.11 -0.04 3.22 3.09 2dctA1 ARG 88 HD3 -0.01 -0.01 -0.13 -0.04 3.22 3.03 2dctA1 ASN 89 H -0.00 0.91 0.21 -0.55 8.53 9.11 2dctA1 ASN 89 HA -0.01 0.10 0.91 -0.75 4.76 5.00 2dctA1 ASN 89 HB2 0.02 -0.06 -0.01 -0.04 2.88 2.79 2dctA1 ASN 89 HB3 0.01 0.07 0.18 -0.04 2.79 3.00 2dctA1 ASN 89 HD21 0.01 0.47 0.01 -0.04 7.03 7.48 2dctA1 ASN 89 HD22 0.04 0.16 -0.37 -0.04 7.74 7.53 2dctA1 GLU 90 H -0.01 0.20 0.10 -0.55 8.60 8.35 2dctA1 GLU 90 HA -0.01 0.18 0.74 -0.75 4.29 4.45 2dctA1 GLU 90 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.01 2dctA1 GLU 90 HB3 -0.01 0.02 0.12 -0.04 1.99 2.08 2dctA1 GLU 90 HG2 -0.01 0.05 -0.18 -0.04 2.34 2.15 2dctA1 GLU 90 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.20 2dctA1 SER 91 H -0.01 0.04 -0.19 -0.55 8.46 7.75 2dctA1 SER 91 HA -0.01 0.15 0.64 -0.75 4.49 4.51 2dctA1 SER 91 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.99 2dctA1 SER 91 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 2dctA1 ALA 92 H -0.02 0.11 0.15 -0.55 8.40 8.10 2dctA1 ALA 92 HA -0.02 0.20 0.70 -0.75 4.34 4.46 2dctA1 ALA 92 HB3 -0.02 0.00 0.10 -0.04 1.41 1.46 2dctA1 SER 93 H -0.02 -0.01 -0.20 -0.55 8.46 7.68 2dctA1 SER 93 HA -0.05 0.24 0.94 -0.75 4.49 4.86 2dctA1 SER 93 HB2 -0.02 -0.07 0.05 -0.04 3.95 3.86 2dctA1 SER 93 HB3 -0.03 0.09 0.10 -0.04 3.93 4.05 2dctA1 PRO 94 HA -0.03 0.26 0.55 -0.51 4.44 4.71 2dctA1 PRO 94 HB2 -0.13 -0.04 -0.10 -0.04 2.28 1.96 2dctA1 PRO 94 HB3 -0.50 0.03 -0.01 -0.04 2.02 1.51 2dctA1 PRO 94 HG2 -0.29 0.02 0.03 -0.04 2.03 1.74 2dctA1 PRO 94 HG3 -0.27 0.05 0.04 -0.04 2.03 1.81 2dctA1 PRO 94 HD2 -0.08 0.06 0.16 -0.04 3.68 3.78 2dctA1 PRO 94 HD3 -0.09 0.15 0.23 -0.04 3.65 3.89 2dctA1 ALA 95 H 0.15 0.65 0.34 -0.55 8.40 8.99 2dctA1 ALA 95 HA 0.04 0.18 0.70 -0.75 4.34 4.51 2dctA1 ALA 95 HB3 0.03 0.00 -0.10 -0.04 1.41 1.30 2dctA1 LEU 96 H 0.03 0.69 0.22 -0.55 8.37 8.76 2dctA1 LEU 96 HA 0.06 0.38 1.06 -0.75 4.35 5.09 2dctA1 LEU 96 HB2 0.12 0.03 -0.12 -0.04 1.64 1.62 2dctA1 LEU 96 HB3 0.04 -0.14 0.12 -0.04 1.64 1.62 2dctA1 LEU 96 HG 0.02 -0.01 -0.23 -0.04 1.64 1.37 2dctA1 LEU 96 HD13 -0.04 0.06 -0.08 -0.04 0.93 0.83 2dctA1 LEU 96 HD23 0.03 0.00 -0.11 -0.04 0.89 0.78 2dctA1 LEU 97 H 0.06 0.61 0.35 -0.55 8.37 8.84 2dctA1 LEU 97 HA -0.04 0.21 1.25 -0.75 4.35 5.01 2dctA1 LEU 97 HB2 0.01 -0.07 -0.02 -0.04 1.64 1.52 2dctA1 LEU 97 HB3 0.03 0.02 -0.06 -0.04 1.64 1.59 2dctA1 LEU 97 HG 0.07 0.01 -0.26 -0.04 1.64 1.42 2dctA1 LEU 97 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 2dctA1 LEU 97 HD23 -0.03 0.02 -0.32 -0.04 0.89 0.52 2dctA1 LEU 98 H 0.02 0.80 0.42 -0.55 8.37 9.06 2dctA1 LEU 98 HA -0.11 0.20 0.84 -0.75 4.35 4.52 2dctA1 LEU 98 HB2 0.09 -0.04 0.06 -0.04 1.64 1.70 2dctA1 LEU 98 HB3 0.22 -0.02 0.21 -0.04 1.64 2.01 2dctA1 LEU 98 HG -0.32 -0.01 -0.22 -0.04 1.64 1.05 2dctA1 LEU 98 HD13 -0.67 0.03 -0.06 -0.04 0.93 0.19 2dctA1 LEU 98 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 2dctA1 VAL 99 H -0.27 0.99 0.31 -0.55 8.24 8.72 2dctA1 VAL 99 HA -0.26 0.37 1.19 -0.75 4.13 4.68 2dctA1 VAL 99 HB -0.67 -0.07 -0.05 -0.04 2.12 1.30 2dctA1 VAL 99 HG13 -0.59 0.01 -0.25 -0.04 0.97 0.10 2dctA1 VAL 99 HG23 -0.70 -0.00 -0.33 -0.04 0.95 -0.13 2dctA1 VAL 100 H -0.22 0.68 0.36 -0.55 8.24 8.51 2dctA1 VAL 100 HA -0.12 0.38 1.11 -0.75 4.13 4.75 2dctA1 VAL 100 HB -0.08 -0.05 0.15 -0.04 2.12 2.09 2dctA1 VAL 100 HG13 0.04 0.01 -0.14 -0.04 0.97 0.83 2dctA1 VAL 100 HG23 -0.24 -0.01 -0.12 -0.04 0.95 0.55 2dctA1 THR 101 H -0.03 0.56 0.36 -0.55 8.28 8.63 2dctA1 THR 101 HA -0.08 0.41 1.11 -0.75 4.39 5.07 2dctA1 THR 101 HB -0.07 -0.14 0.13 -0.04 4.32 4.19 2dctA1 THR 101 HG23 -0.27 0.06 -0.16 -0.04 1.22 0.81 2dctA1 ALA 102 H -0.03 0.68 0.31 -0.55 8.40 8.82 2dctA1 ALA 102 HA -0.02 0.06 0.83 -0.75 4.34 4.45 2dctA1 ALA 102 HB3 0.01 -0.01 0.03 -0.04 1.41 1.40 2dctA1 PRO 103 HA -0.01 0.39 0.44 -0.51 4.44 4.75 2dctA1 PRO 103 HB2 -0.01 0.05 0.11 -0.04 2.28 2.40 2dctA1 PRO 103 HB3 -0.00 -0.01 0.17 -0.04 2.02 2.13 2dctA1 PRO 103 HG2 -0.01 0.04 -0.10 -0.04 2.03 1.92 2dctA1 PRO 103 HG3 0.00 -0.01 0.11 -0.04 2.03 2.08 2dctA1 PRO 103 HD2 -0.00 0.34 0.77 -0.04 3.68 4.74 2dctA1 PRO 103 HD3 0.01 0.01 0.15 -0.04 3.65 3.77 2dctA1 ARG 104 H -0.01 0.15 -0.09 -0.55 8.46 7.96 2dctA1 ARG 104 HA -0.04 0.03 0.29 -0.75 4.34 3.87 2dctA1 ARG 104 HB2 -0.00 -0.01 0.03 -0.04 1.90 1.88 2dctA1 ARG 104 HB3 -0.00 0.07 -0.08 -0.04 1.80 1.74 2dctA1 ARG 104 HG2 0.01 -0.02 -0.31 -0.04 1.67 1.32 2dctA1 ARG 104 HG3 0.01 -0.11 -0.38 -0.04 1.67 1.14 2dctA1 ARG 104 HD2 0.02 0.35 0.13 -0.04 3.22 3.68 2dctA1 ARG 104 HD3 0.01 0.03 0.02 -0.04 3.22 3.23 2dctA1 PRO 105 HA -0.03 0.12 0.21 -0.51 4.44 4.24 2dctA1 PRO 105 HB2 0.07 0.01 0.03 -0.04 2.28 2.35 2dctA1 PRO 105 HB3 -0.42 0.01 -0.02 -0.04 2.02 1.55 2dctA1 PRO 105 HG2 -0.02 0.02 0.01 -0.04 2.03 2.00 2dctA1 PRO 105 HG3 -0.21 0.03 -0.01 -0.04 2.03 1.80 2dctA1 PRO 105 HD2 -0.07 0.03 0.11 -0.04 3.68 3.72 2dctA1 PRO 105 HD3 -0.21 0.21 0.07 -0.04 3.65 3.67