============================================================================= 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. TRP 13 1.040 1.156 2.569 -9.654 -99.200 -91.000 TRP6 13 1.020 0.423 1.729 -7.578 -99.200 -91.000 PHE 27 1.000 7.380 6.144 -3.878 -99.200 -91.000 PHE 29 1.000 0.273 2.034 -0.846 -99.200 -91.000 PHE 37 1.000 0.750 7.006 7.092 -99.200 -91.000 HIS 46 0.900 0.397 -4.336 -4.080 -99.200 -91.000 PHE 54 1.000 1.175 7.782 -6.382 -99.200 -91.000 TYR 55 0.840 0.535 11.063 1.535 -99.200 -91.000 PHE 66 1.000 -5.000 6.709 4.948 -99.200 -91.000 HIS 82 0.900 -8.796 -15.656 5.439 -99.200 -91.000 HIS 89 0.900 11.392 -20.984 12.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1adnA12 MET 1 HA 0.00 0.02 0.21 -0.75 4.52 3.99 1adnA12 MET 1 HB2 0.00 -0.14 -0.03 -0.04 2.15 1.94 1adnA12 MET 1 HB3 0.00 -0.02 0.09 -0.04 2.03 2.05 1adnA12 MET 1 HG2 0.00 0.04 0.05 -0.04 2.63 2.67 1adnA12 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.53 1adnA12 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1adnA12 LYS 2 H -0.00 0.14 0.03 -0.55 8.42 8.04 1adnA12 LYS 2 HA -0.00 0.21 0.72 -0.75 4.32 4.49 1adnA12 LYS 2 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.86 1adnA12 LYS 2 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.89 1adnA12 LYS 2 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 1adnA12 LYS 2 HG3 -0.00 0.12 -0.24 -0.04 1.46 1.30 1adnA12 LYS 2 HD2 -0.00 0.02 -0.09 -0.04 1.69 1.58 1adnA12 LYS 2 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1adnA12 LYS 2 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.93 1adnA12 LYS 2 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1adnA12 LYS 3 H -0.00 0.05 -0.12 -0.55 8.42 7.80 1adnA12 LYS 3 HA -0.00 0.16 0.72 -0.75 4.32 4.44 1adnA12 LYS 3 HB2 0.00 -0.02 0.08 -0.04 1.87 1.90 1adnA12 LYS 3 HB3 0.00 -0.03 0.07 -0.04 1.79 1.78 1adnA12 LYS 3 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1adnA12 LYS 3 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1adnA12 LYS 3 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 1adnA12 LYS 3 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1adnA12 LYS 3 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1adnA12 LYS 3 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1adnA12 ALA 4 H 0.00 0.07 -0.02 -0.55 8.40 7.90 1adnA12 ALA 4 HA 0.00 0.06 0.50 -0.75 4.34 4.14 1adnA12 ALA 4 HB3 0.00 0.01 0.06 -0.04 1.41 1.43 1adnA12 THR 5 H -0.00 0.16 0.17 -0.55 8.28 8.07 1adnA12 THR 5 HA -0.00 0.16 0.66 -0.75 4.39 4.45 1adnA12 THR 5 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 1adnA12 THR 5 HG23 -0.00 0.02 -0.15 -0.04 1.22 1.04 1adnA12 CYS 6 H -0.01 0.11 0.14 -0.55 8.50 8.20 1adnA12 CYS 6 HA -0.01 0.06 0.76 -0.75 4.58 4.63 1adnA12 CYS 6 HB2 -0.01 0.06 0.08 -0.04 2.97 3.06 1adnA12 CYS 6 HB3 -0.01 -0.00 0.11 -0.04 2.97 3.02 1adnA12 LEU 7 H -0.02 0.10 0.09 -0.55 8.37 7.99 1adnA12 LEU 7 HA 0.00 0.16 0.55 -0.75 4.35 4.31 1adnA12 LEU 7 HB2 -0.01 -0.11 0.11 -0.04 1.64 1.59 1adnA12 LEU 7 HB3 0.01 -0.17 0.18 -0.04 1.64 1.61 1adnA12 LEU 7 HG -0.01 0.12 0.04 -0.04 1.64 1.75 1adnA12 LEU 7 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1adnA12 LEU 7 HD23 0.00 0.03 -0.16 -0.04 0.89 0.72 1adnA12 THR 8 H 0.01 -0.12 0.08 -0.55 8.28 7.70 1adnA12 THR 8 HA -0.01 0.20 0.42 -0.75 4.39 4.25 1adnA12 THR 8 HB 0.02 -0.09 -0.02 -0.04 4.32 4.20 1adnA12 THR 8 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.18 1adnA12 ASP 9 H 0.06 0.18 0.17 -0.55 8.40 8.27 1adnA12 ASP 9 HA 0.19 0.17 0.43 -0.75 4.63 4.65 1adnA12 ASP 9 HB2 0.15 0.05 0.02 -0.04 2.71 2.89 1adnA12 ASP 9 HB3 0.19 0.09 0.11 -0.04 2.70 3.05 1adnA12 ASP 10 H 0.05 -0.05 -0.05 -0.55 8.40 7.80 1adnA12 ASP 10 HA 0.11 0.15 0.51 -0.75 4.63 4.64 1adnA12 ASP 10 HB2 0.03 -0.13 0.14 -0.04 2.71 2.71 1adnA12 ASP 10 HB3 0.03 0.11 -0.01 -0.04 2.70 2.78 1adnA12 GLN 11 H -0.02 -0.01 -0.09 -0.55 8.47 7.81 1adnA12 GLN 11 HA -0.07 0.07 0.24 -0.75 4.36 3.85 1adnA12 GLN 11 HB2 -0.11 0.09 -0.01 -0.04 2.15 2.08 1adnA12 GLN 11 HB3 -0.05 -0.05 0.05 -0.04 2.02 1.92 1adnA12 GLN 11 HG2 -0.05 -0.18 -0.22 -0.04 2.40 1.91 1adnA12 GLN 11 HG3 -0.10 0.08 -0.04 -0.04 2.39 2.29 1adnA12 GLN 11 HE21 -0.10 0.04 -0.07 -0.04 6.97 6.80 1adnA12 GLN 11 HE22 -0.08 -0.05 -0.06 -0.04 7.69 7.45 1adnA12 ARG 12 H -0.07 0.27 -0.48 -0.55 8.46 7.62 1adnA12 ARG 12 HA -0.52 0.08 0.30 -0.75 4.34 3.44 1adnA12 ARG 12 HB2 0.03 -0.05 0.16 -0.04 1.90 2.00 1adnA12 ARG 12 HB3 -0.22 0.00 0.06 -0.04 1.80 1.60 1adnA12 ARG 12 HG2 -0.17 -0.03 0.02 -0.04 1.67 1.45 1adnA12 ARG 12 HG3 0.06 -0.02 -0.06 -0.04 1.67 1.62 1adnA12 ARG 12 HD2 0.37 -0.06 -0.04 -0.04 3.22 3.45 1adnA12 ARG 12 HD3 0.30 0.05 -0.04 -0.04 3.22 3.48 1adnA12 TRP 13 H 0.08 0.43 0.08 -0.55 7.97 8.02 1adnA12 TRP 13 HA -0.30 0.05 0.26 -0.75 4.62 3.87 1adnA12 TRP 13 HB2 -0.06 0.01 0.10 -0.04 3.23 3.24 1adnA12 TRP 13 HB3 0.03 0.08 0.16 -0.04 3.23 3.46 1adnA12 TRP 13 HD1 0.01 0.01 -0.15 -0.04 7.22 7.04 1adnA12 TRP 13 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.09 1adnA12 TRP 13 HE3 -0.10 0.01 -0.00 -0.04 7.59 7.46 1adnA12 TRP 13 HZ2 -0.18 0.02 -0.04 -0.04 7.44 7.20 1adnA12 TRP 13 HZ3 -0.43 0.02 -0.09 -0.04 7.13 6.59 1adnA12 TRP 13 HH2 -0.34 0.18 -0.10 -0.04 7.19 6.89 1adnA12 GLN 14 H 0.01 0.68 -0.05 -0.55 8.47 8.56 1adnA12 GLN 14 HA -0.23 -0.04 0.50 -0.75 4.36 3.84 1adnA12 GLN 14 HB2 -0.00 -0.07 0.02 -0.04 2.15 2.06 1adnA12 GLN 14 HB3 -0.07 0.05 -0.07 -0.04 2.02 1.90 1adnA12 GLN 14 HG2 -0.08 0.03 -0.17 -0.04 2.40 2.14 1adnA12 GLN 14 HG3 -0.07 -0.03 0.02 -0.04 2.39 2.28 1adnA12 GLN 14 HE21 -0.02 -0.01 -0.07 -0.04 6.97 6.83 1adnA12 GLN 14 HE22 -0.04 -0.01 -0.13 -0.04 7.69 7.48 1adnA12 SER 15 H -0.16 0.55 -0.36 -0.55 8.46 7.94 1adnA12 SER 15 HA -0.11 -0.10 0.43 -0.75 4.49 3.96 1adnA12 SER 15 HB2 -0.16 0.44 0.33 -0.04 3.95 4.53 1adnA12 SER 15 HB3 0.20 -0.03 -0.05 -0.04 3.93 4.01 1adnA12 VAL 16 H -0.36 0.14 -0.07 -0.55 8.24 7.40 1adnA12 VAL 16 HA -0.34 0.10 0.48 -0.75 4.13 3.62 1adnA12 VAL 16 HB -2.50 0.08 0.10 -0.04 2.12 -0.24 1adnA12 VAL 16 HG13 -0.58 -0.04 -0.10 -0.04 0.97 0.21 1adnA12 VAL 16 HG23 -0.17 -0.04 0.05 -0.04 0.95 0.74 1adnA12 LEU 17 H -0.98 0.39 0.01 -0.55 8.37 7.25 1adnA12 LEU 17 HA -0.42 -0.02 0.39 -0.75 4.35 3.55 1adnA12 LEU 17 HB2 -0.26 0.11 0.16 -0.04 1.64 1.62 1adnA12 LEU 17 HB3 -0.16 -0.05 0.03 -0.04 1.64 1.42 1adnA12 LEU 17 HG -0.64 0.06 0.05 -0.04 1.64 1.06 1adnA12 LEU 17 HD13 0.08 -0.02 0.01 -0.04 0.93 0.95 1adnA12 LEU 17 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.88 1adnA12 ALA 18 H -0.23 0.58 -0.16 -0.55 8.40 8.05 1adnA12 ALA 18 HA -0.09 0.03 0.38 -0.75 4.34 3.91 1adnA12 ALA 18 HB3 -0.09 -0.04 0.09 -0.04 1.41 1.33 1adnA12 ARG 19 H -0.14 0.39 -0.66 -0.55 8.46 7.49 1adnA12 ARG 19 HA -0.05 0.12 0.30 -0.75 4.34 3.96 1adnA12 ARG 19 HB2 -0.01 -0.05 0.17 -0.04 1.90 1.97 1adnA12 ARG 19 HB3 -0.03 0.16 0.19 -0.04 1.80 2.08 1adnA12 ARG 19 HG2 -0.02 -0.06 0.09 -0.04 1.67 1.64 1adnA12 ARG 19 HG3 -0.00 -0.08 0.05 -0.04 1.67 1.60 1adnA12 ARG 19 HD2 -0.01 -0.08 -0.03 -0.04 3.22 3.06 1adnA12 ARG 19 HD3 -0.05 0.24 -0.14 -0.04 3.22 3.23 1adnA12 ASP 20 H -0.03 0.10 -0.21 -0.55 8.40 7.71 1adnA12 ASP 20 HA -0.01 0.19 0.70 -0.75 4.63 4.75 1adnA12 ASP 20 HB2 -0.03 0.13 0.08 -0.04 2.71 2.85 1adnA12 ASP 20 HB3 -0.02 -0.18 0.09 -0.04 2.70 2.55 1adnA12 PRO 21 HA 0.01 0.09 0.36 -0.51 4.44 4.39 1adnA12 PRO 21 HB2 0.00 -0.01 0.01 -0.04 2.28 2.24 1adnA12 PRO 21 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1adnA12 PRO 21 HG2 -0.00 0.01 0.11 -0.04 2.03 2.10 1adnA12 PRO 21 HG3 -0.00 0.09 0.12 -0.04 2.03 2.20 1adnA12 PRO 21 HD2 -0.01 0.02 0.23 -0.04 3.68 3.88 1adnA12 PRO 21 HD3 -0.01 0.29 0.33 -0.04 3.65 4.21 1adnA12 ASN 22 H 0.00 0.08 -0.40 -0.55 8.53 7.67 1adnA12 ASN 22 HA 0.01 0.08 0.31 -0.75 4.76 4.41 1adnA12 ASN 22 HB2 -0.01 0.01 0.04 -0.04 2.88 2.88 1adnA12 ASN 22 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 1adnA12 ASN 22 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 1adnA12 ASN 22 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.66 1adnA12 ALA 23 H 0.03 0.25 -0.07 -0.55 8.40 8.06 1adnA12 ALA 23 HA 0.04 0.13 0.65 -0.75 4.34 4.41 1adnA12 ALA 23 HB3 -0.10 0.01 0.01 -0.04 1.41 1.29 1adnA12 ASP 24 H 0.08 0.18 -0.34 -0.55 8.40 7.77 1adnA12 ASP 24 HA 0.13 0.12 0.27 -0.75 4.63 4.39 1adnA12 ASP 24 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 1adnA12 ASP 24 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 1adnA12 GLY 25 H 0.07 0.16 -0.05 -0.55 8.43 8.07 1adnA12 GLY 25 HA2 0.07 0.07 0.25 -0.51 4.01 3.89 1adnA12 GLY 25 HA3 0.06 -0.02 0.28 -0.51 4.01 3.82 1adnA12 GLU 26 H 0.18 0.14 -1.00 -0.55 8.60 7.37 1adnA12 GLU 26 HA 0.11 0.02 0.58 -0.75 4.29 4.25 1adnA12 GLU 26 HB2 0.07 -0.02 0.05 -0.04 2.09 2.16 1adnA12 GLU 26 HB3 0.09 0.12 0.04 -0.04 1.99 2.21 1adnA12 GLU 26 HG2 0.05 -0.02 0.14 -0.04 2.34 2.47 1adnA12 GLU 26 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1adnA12 PHE 27 H 0.35 0.53 -0.04 -0.55 8.34 8.63 1adnA12 PHE 27 HA 0.12 -0.01 0.43 -0.75 4.62 4.40 1adnA12 PHE 27 HB2 0.11 0.15 0.26 -0.04 3.15 3.63 1adnA12 PHE 27 HB3 0.06 0.01 -0.21 -0.04 3.06 2.88 1adnA12 PHE 27 HD2 0.02 0.11 0.04 -0.04 7.28 7.40 1adnA12 PHE 27 HE2 -0.18 -0.12 -0.19 -0.04 7.38 6.85 1adnA12 PHE 27 HZ -0.17 0.01 -0.03 -0.04 7.32 7.09 1adnA12 VAL 28 H 0.26 0.23 -0.06 -0.55 8.24 8.12 1adnA12 VAL 28 HA 0.03 0.29 0.78 -0.75 4.13 4.47 1adnA12 VAL 28 HB 0.57 -0.00 -0.17 -0.04 2.12 2.48 1adnA12 VAL 28 HG13 0.29 0.01 -0.29 -0.04 0.97 0.94 1adnA12 VAL 28 HG23 0.24 -0.04 -0.57 -0.04 0.95 0.54 1adnA12 PHE 29 H 0.14 0.59 0.30 -0.55 8.34 8.82 1adnA12 PHE 29 HA 0.30 0.20 0.75 -0.75 4.62 5.11 1adnA12 PHE 29 HB2 0.40 -0.04 0.01 -0.04 3.15 3.48 1adnA12 PHE 29 HB3 0.03 0.07 -0.10 -0.04 3.06 3.02 1adnA12 PHE 29 HD2 0.16 0.02 -0.24 -0.04 7.28 7.19 1adnA12 PHE 29 HE2 0.16 -0.07 -0.17 -0.04 7.38 7.26 1adnA12 PHE 29 HZ 0.17 -0.03 -0.10 -0.04 7.32 7.32 1adnA12 ALA 30 H 0.37 0.27 0.27 -0.55 8.40 8.76 1adnA12 ALA 30 HA 0.42 0.26 1.10 -0.75 4.34 5.37 1adnA12 ALA 30 HB3 0.38 -0.01 0.03 -0.04 1.41 1.76 1adnA12 VAL 31 H 0.36 0.40 0.19 -0.55 8.24 8.64 1adnA12 VAL 31 HA 0.22 0.15 0.57 -0.75 4.13 4.32 1adnA12 VAL 31 HB 0.53 0.05 -0.00 -0.04 2.12 2.66 1adnA12 VAL 31 HG13 0.30 -0.02 0.18 -0.04 0.97 1.39 1adnA12 VAL 31 HG23 0.18 -0.02 -0.07 -0.04 0.95 0.99 1adnA12 ARG 32 H 0.08 0.60 0.16 -0.55 8.46 8.74 1adnA12 ARG 32 HA 0.26 -0.05 0.50 -0.75 4.34 4.30 1adnA12 ARG 32 HB2 -0.05 0.01 0.07 -0.04 1.90 1.89 1adnA12 ARG 32 HB3 -0.17 0.00 0.03 -0.04 1.80 1.62 1adnA12 ARG 32 HG2 -0.07 0.03 0.10 -0.04 1.67 1.69 1adnA12 ARG 32 HG3 -0.01 0.09 0.25 -0.04 1.67 1.96 1adnA12 ARG 32 HD2 -0.01 -0.03 0.15 -0.04 3.22 3.29 1adnA12 ARG 32 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.20 1adnA12 THR 33 H 0.17 0.04 0.21 -0.55 8.28 8.15 1adnA12 THR 33 HA 0.06 0.20 0.67 -0.75 4.39 4.57 1adnA12 THR 33 HB 0.09 -0.09 0.04 -0.04 4.32 4.32 1adnA12 THR 33 HG23 0.05 0.01 -0.12 -0.04 1.22 1.12 1adnA12 THR 34 H 0.11 0.07 0.20 -0.55 8.28 8.11 1adnA12 THR 34 HA 0.06 0.21 0.82 -0.75 4.39 4.72 1adnA12 THR 34 HB 0.05 -0.01 0.00 -0.04 4.32 4.32 1adnA12 THR 34 HG23 0.02 0.02 0.03 -0.04 1.22 1.25 1adnA12 GLY 35 H 0.19 -0.09 0.19 -0.55 8.43 8.17 1adnA12 GLY 35 HA2 0.57 -0.02 0.24 -0.51 4.01 4.30 1adnA12 GLY 35 HA3 0.16 0.18 0.42 -0.51 4.01 4.26 1adnA12 ILE 36 H 0.10 0.27 0.17 -0.55 8.25 8.24 1adnA12 ILE 36 HA -0.62 0.21 0.79 -0.75 4.18 3.82 1adnA12 ILE 36 HB -0.24 0.11 0.01 -0.04 1.89 1.72 1adnA12 ILE 36 HG12 0.04 -0.06 0.00 -0.04 1.49 1.43 1adnA12 ILE 36 HG13 -0.05 -0.10 0.03 -0.04 1.21 1.05 1adnA12 ILE 36 HG23 -0.09 0.01 -0.32 -0.04 0.93 0.50 1adnA12 ILE 36 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 1adnA12 PHE 37 H -0.48 0.76 0.20 -0.55 8.34 8.27 1adnA12 PHE 37 HA -0.07 0.27 1.04 -0.75 4.62 5.11 1adnA12 PHE 37 HB2 0.27 -0.01 -0.04 -0.04 3.15 3.32 1adnA12 PHE 37 HB3 0.71 -0.08 -0.06 -0.04 3.06 3.58 1adnA12 PHE 37 HD2 -0.11 -0.05 -0.43 -0.04 7.28 6.65 1adnA12 PHE 37 HE2 -0.06 0.07 -0.25 -0.04 7.38 7.10 1adnA12 PHE 37 HZ -0.06 0.04 -0.10 -0.04 7.32 7.16 1adnA12 CYS 38 H -0.79 0.48 0.27 -0.55 8.50 7.92 1adnA12 CYS 38 HA -0.32 0.26 1.02 -0.75 4.58 4.79 1adnA12 CYS 38 HB2 -0.33 -0.10 -0.16 -0.04 2.97 2.34 1adnA12 CYS 38 HB3 -0.37 -0.10 -0.13 -0.04 2.97 2.33 1adnA12 ARG 39 H -0.08 0.43 0.25 -0.55 8.46 8.51 1adnA12 ARG 39 HA -0.01 0.20 0.78 -0.75 4.34 4.55 1adnA12 ARG 39 HB2 0.01 0.08 -0.04 -0.04 1.90 1.91 1adnA12 ARG 39 HB3 -0.01 -0.07 0.16 -0.04 1.80 1.84 1adnA12 ARG 39 HG2 0.02 0.02 -0.13 -0.04 1.67 1.53 1adnA12 ARG 39 HG3 0.01 -0.12 -0.05 -0.04 1.67 1.47 1adnA12 ARG 39 HD2 -0.02 -0.11 0.09 -0.04 3.22 3.14 1adnA12 ARG 39 HD3 -0.04 0.04 0.27 -0.04 3.22 3.45 1adnA12 PRO 40 HA 0.25 -0.08 0.17 -0.51 4.44 4.27 1adnA12 PRO 40 HB2 -0.05 0.03 0.01 -0.04 2.28 2.23 1adnA12 PRO 40 HB3 -0.18 -0.07 0.06 -0.04 2.02 1.79 1adnA12 PRO 40 HG2 -1.26 0.12 -0.02 -0.04 2.03 0.82 1adnA12 PRO 40 HG3 -0.48 -0.08 -0.06 -0.04 2.03 1.37 1adnA12 PRO 40 HD2 -0.27 0.41 0.36 -0.04 3.68 4.15 1adnA12 PRO 40 HD3 0.03 0.04 0.21 -0.04 3.65 3.89 1adnA12 SER 41 H 0.34 0.12 -0.19 -0.55 8.46 8.19 1adnA12 SER 41 HA 0.08 -0.03 0.32 -0.75 4.49 4.10 1adnA12 SER 41 HB2 0.03 0.16 -0.12 -0.04 3.95 3.97 1adnA12 SER 41 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1adnA12 CYS 42 H -0.35 0.23 0.08 -0.55 8.50 7.92 1adnA12 CYS 42 HA -0.04 0.19 0.59 -0.75 4.58 4.57 1adnA12 CYS 42 HB2 0.06 -0.08 0.01 -0.04 2.97 2.91 1adnA12 CYS 42 HB3 0.00 -0.03 0.04 -0.04 2.97 2.94 1adnA12 ARG 43 H -0.06 0.17 0.09 -0.55 8.46 8.11 1adnA12 ARG 43 HA -0.09 0.10 0.34 -0.75 4.34 3.93 1adnA12 ARG 43 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.82 1adnA12 ARG 43 HB3 -0.03 0.01 0.09 -0.04 1.80 1.83 1adnA12 ARG 43 HG2 -0.04 0.04 -0.01 -0.04 1.67 1.62 1adnA12 ARG 43 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.64 1adnA12 ARG 43 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1adnA12 ARG 43 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1adnA12 ALA 44 H -0.03 -0.02 -0.31 -0.55 8.40 7.50 1adnA12 ALA 44 HA 0.01 0.08 0.46 -0.75 4.34 4.14 1adnA12 ALA 44 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.38 1adnA12 ARG 45 H 0.05 0.09 0.04 -0.55 8.46 8.08 1adnA12 ARG 45 HA 0.07 0.04 0.44 -0.75 4.34 4.13 1adnA12 ARG 45 HB2 0.07 -0.04 0.09 -0.04 1.90 1.98 1adnA12 ARG 45 HB3 0.07 0.03 0.03 -0.04 1.80 1.88 1adnA12 ARG 45 HG2 0.05 -0.04 0.09 -0.04 1.67 1.74 1adnA12 ARG 45 HG3 0.05 0.01 0.03 -0.04 1.67 1.73 1adnA12 ARG 45 HD2 0.05 0.04 0.03 -0.04 3.22 3.29 1adnA12 ARG 45 HD3 0.04 -0.01 0.02 -0.04 3.22 3.24 1adnA12 HIS 46 H 0.17 0.12 0.20 -0.55 8.41 8.35 1adnA12 HIS 46 HA 0.10 0.05 0.23 -0.75 4.63 4.25 1adnA12 HIS 46 HB2 0.05 0.02 0.16 -0.04 3.26 3.46 1adnA12 HIS 46 HB3 0.08 -0.09 0.05 -0.04 3.20 3.20 1adnA12 HIS 46 HD2 0.08 0.00 -0.11 -0.04 6.97 6.90 1adnA12 HIS 46 HE1 -0.07 0.12 0.00 -0.04 7.75 7.75 1adnA12 ALA 47 H 0.32 0.07 0.06 -0.55 8.40 8.31 1adnA12 ALA 47 HA 0.22 -0.04 0.45 -0.75 4.34 4.22 1adnA12 ALA 47 HB3 0.50 -0.01 0.05 -0.04 1.41 1.91 1adnA12 LEU 48 H 0.10 0.07 0.17 -0.55 8.37 8.17 1adnA12 LEU 48 HA 0.00 0.10 0.51 -0.75 4.35 4.20 1adnA12 LEU 48 HB2 -0.04 -0.21 0.05 -0.04 1.64 1.40 1adnA12 LEU 48 HB3 0.01 0.11 0.13 -0.04 1.64 1.85 1adnA12 LEU 48 HG 0.06 -0.07 0.08 -0.04 1.64 1.67 1adnA12 LEU 48 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.78 1adnA12 LEU 48 HD23 0.05 0.04 0.01 -0.04 0.89 0.94 1adnA12 ARG 49 H -0.32 0.19 0.16 -0.55 8.46 7.94 1adnA12 ARG 49 HA -0.58 0.10 0.53 -0.75 4.34 3.64 1adnA12 ARG 49 HB2 -3.07 0.04 0.09 -0.04 1.90 -1.07 1adnA12 ARG 49 HB3 -1.08 0.01 0.13 -0.04 1.80 0.82 1adnA12 ARG 49 HG2 -0.51 0.00 -0.25 -0.04 1.67 0.87 1adnA12 ARG 49 HG3 -0.70 0.00 0.06 -0.04 1.67 1.00 1adnA12 ARG 49 HD2 -1.99 -0.01 -0.00 -0.04 3.22 1.17 1adnA12 ARG 49 HD3 -0.71 0.02 -0.02 -0.04 3.22 2.47 1adnA12 GLU 50 H -0.15 0.02 -0.41 -0.55 8.60 7.52 1adnA12 GLU 50 HA -0.16 0.13 0.28 -0.75 4.29 3.79 1adnA12 GLU 50 HB2 -0.08 0.04 0.09 -0.04 2.09 2.10 1adnA12 GLU 50 HB3 -0.10 -0.04 0.04 -0.04 1.99 1.85 1adnA12 GLU 50 HG2 -0.05 -0.06 -0.10 -0.04 2.34 2.09 1adnA12 GLU 50 HG3 -0.04 0.05 -0.16 -0.04 2.34 2.15 1adnA12 ASN 51 H -0.08 0.17 -0.37 -0.55 8.53 7.71 1adnA12 ASN 51 HA -0.06 0.18 0.67 -0.75 4.76 4.79 1adnA12 ASN 51 HB2 -0.00 0.10 0.08 -0.04 2.88 3.01 1adnA12 ASN 51 HB3 -0.01 -0.04 -0.16 -0.04 2.79 2.53 1adnA12 ASN 51 HD21 0.12 -0.16 -0.66 -0.04 7.03 6.29 1adnA12 ASN 51 HD22 0.06 0.23 -0.40 -0.04 7.74 7.58 1adnA12 VAL 52 H -0.14 0.29 -0.25 -0.55 8.24 7.59 1adnA12 VAL 52 HA 0.10 0.19 0.39 -0.75 4.13 4.06 1adnA12 VAL 52 HB -0.08 -0.03 0.09 -0.04 2.12 2.05 1adnA12 VAL 52 HG13 -0.06 0.04 -0.10 -0.04 0.97 0.80 1adnA12 VAL 52 HG23 0.44 -0.05 -0.23 -0.04 0.95 1.07 1adnA12 SER 53 H 0.10 0.12 0.28 -0.55 8.46 8.42 1adnA12 SER 53 HA -0.43 0.16 0.89 -0.75 4.49 4.36 1adnA12 SER 53 HB2 -0.18 0.08 -0.09 -0.04 3.95 3.73 1adnA12 SER 53 HB3 -0.16 -0.03 0.09 -0.04 3.93 3.79 1adnA12 PHE 54 H -0.39 0.18 0.16 -0.55 8.34 7.74 1adnA12 PHE 54 HA -0.06 0.27 0.84 -0.75 4.62 4.92 1adnA12 PHE 54 HB2 0.08 -0.06 0.06 -0.04 3.15 3.19 1adnA12 PHE 54 HB3 0.25 0.17 0.06 -0.04 3.06 3.50 1adnA12 PHE 54 HD2 0.17 -0.01 -0.13 -0.04 7.28 7.27 1adnA12 PHE 54 HE2 0.19 -0.01 -0.02 -0.04 7.38 7.51 1adnA12 PHE 54 HZ 0.07 0.00 0.02 -0.04 7.32 7.37 1adnA12 TYR 55 H 0.25 0.45 0.17 -0.55 8.29 8.61 1adnA12 TYR 55 HA 0.15 0.16 0.74 -0.75 4.56 4.86 1adnA12 TYR 55 HB2 0.11 -0.04 -0.02 -0.04 3.06 3.06 1adnA12 TYR 55 HB3 0.07 -0.06 0.15 -0.04 2.98 3.09 1adnA12 TYR 55 HD2 0.08 -0.02 -0.20 -0.04 7.15 6.97 1adnA12 TYR 55 HE2 0.05 0.04 -0.20 -0.04 6.85 6.69 1adnA12 ALA 56 H 0.22 0.11 0.18 -0.55 8.40 8.37 1adnA12 ALA 56 HA 0.25 0.27 0.96 -0.75 4.34 5.08 1adnA12 ALA 56 HB3 0.12 0.01 0.14 -0.04 1.41 1.64 1adnA12 ASN 57 H 0.16 0.07 0.10 -0.55 8.53 8.31 1adnA12 ASN 57 HA 0.12 0.32 0.56 -0.75 4.76 5.00 1adnA12 ASN 57 HB2 0.08 0.21 -0.17 -0.04 2.88 2.96 1adnA12 ASN 57 HB3 0.06 -0.12 0.02 -0.04 2.79 2.71 1adnA12 ASN 57 HD21 0.06 0.06 0.06 -0.04 7.03 7.16 1adnA12 ASN 57 HD22 0.08 0.23 0.15 -0.04 7.74 8.15 1adnA12 ALA 58 H 0.10 0.31 0.06 -0.55 8.40 8.34 1adnA12 ALA 58 HA 0.16 0.04 0.46 -0.75 4.34 4.24 1adnA12 ALA 58 HB3 0.25 0.06 0.01 -0.04 1.41 1.69 1adnA12 SER 59 H 0.03 0.10 -0.23 -0.55 8.46 7.81 1adnA12 SER 59 HA -0.02 0.14 0.49 -0.75 4.49 4.35 1adnA12 SER 59 HB2 0.02 0.01 0.06 -0.04 3.95 3.99 1adnA12 SER 59 HB3 0.00 0.02 -0.06 -0.04 3.93 3.84 1adnA12 GLU 60 H -0.06 0.19 -0.27 -0.55 8.60 7.92 1adnA12 GLU 60 HA -0.10 0.14 0.52 -0.75 4.29 4.09 1adnA12 GLU 60 HB2 0.02 0.02 0.08 -0.04 2.09 2.16 1adnA12 GLU 60 HB3 -0.02 0.06 0.21 -0.04 1.99 2.20 1adnA12 GLU 60 HG2 0.26 -0.07 -0.02 -0.04 2.34 2.47 1adnA12 GLU 60 HG3 -0.21 0.05 -0.48 -0.04 2.34 1.66 1adnA12 ALA 61 H -0.61 0.29 0.03 -0.55 8.40 7.56 1adnA12 ALA 61 HA -1.06 0.08 0.37 -0.75 4.34 2.98 1adnA12 ALA 61 HB3 -1.27 0.01 -0.04 -0.04 1.41 0.07 1adnA12 LEU 62 H -0.41 0.47 -0.44 -0.55 8.37 7.44 1adnA12 LEU 62 HA -0.26 0.06 0.67 -0.75 4.35 4.06 1adnA12 LEU 62 HB2 0.00 0.17 0.11 -0.04 1.64 1.89 1adnA12 LEU 62 HB3 -0.06 0.00 0.06 -0.04 1.64 1.60 1adnA12 LEU 62 HG 0.09 -0.04 -0.01 -0.04 1.64 1.65 1adnA12 LEU 62 HD13 0.00 -0.00 -0.11 -0.04 0.93 0.78 1adnA12 LEU 62 HD23 0.08 0.00 0.05 -0.04 0.89 0.98 1adnA12 ALA 63 H -0.14 0.55 -0.05 -0.55 8.40 8.21 1adnA12 ALA 63 HA -0.06 -0.00 0.45 -0.75 4.34 3.97 1adnA12 ALA 63 HB3 -0.07 -0.02 0.18 -0.04 1.41 1.47 1adnA12 ALA 64 H -0.25 0.19 -0.55 -0.55 8.40 7.24 1adnA12 ALA 64 HA -0.08 0.01 0.47 -0.75 4.34 3.98 1adnA12 ALA 64 HB3 -0.21 0.04 0.01 -0.04 1.41 1.21 1adnA12 GLY 65 H -0.15 0.04 -0.13 -0.55 8.43 7.64 1adnA12 GLY 65 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 1adnA12 GLY 65 HA3 -0.00 0.06 0.64 -0.51 4.01 4.19 1adnA12 PHE 66 H -0.06 0.24 0.21 -0.55 8.34 8.18 1adnA12 PHE 66 HA 0.04 0.15 0.48 -0.75 4.62 4.53 1adnA12 PHE 66 HB2 -0.15 0.03 -0.03 -0.04 3.15 2.95 1adnA12 PHE 66 HB3 -0.13 -0.03 -0.08 -0.04 3.06 2.78 1adnA12 PHE 66 HD2 0.15 0.07 -0.10 -0.04 7.28 7.36 1adnA12 PHE 66 HE2 0.09 0.07 -0.25 -0.04 7.38 7.25 1adnA12 PHE 66 HZ 0.08 -0.09 -0.20 -0.04 7.32 7.07 1adnA12 ARG 67 H -0.99 0.05 -0.05 -0.55 8.46 6.92 1adnA12 ARG 67 HA -0.03 0.23 0.78 -0.75 4.34 4.58 1adnA12 ARG 67 HB2 -0.30 0.08 0.12 -0.04 1.90 1.76 1adnA12 ARG 67 HB3 -0.42 -0.13 0.29 -0.04 1.80 1.50 1adnA12 ARG 67 HG2 -0.10 -0.01 0.04 -0.04 1.67 1.57 1adnA12 ARG 67 HG3 -0.16 0.03 0.02 -0.04 1.67 1.52 1adnA12 ARG 67 HD2 -0.15 0.00 -0.13 -0.04 3.22 2.90 1adnA12 ARG 67 HD3 -0.14 0.10 0.01 -0.04 3.22 3.15 1adnA12 PRO 68 HA -1.80 0.03 0.35 -0.51 4.44 2.51 1adnA12 PRO 68 HB2 -0.17 -0.05 0.05 -0.04 2.28 2.07 1adnA12 PRO 68 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 1adnA12 PRO 68 HG2 -0.09 0.01 0.15 -0.04 2.03 2.06 1adnA12 PRO 68 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 1adnA12 PRO 68 HD2 0.01 0.10 0.30 -0.04 3.68 4.05 1adnA12 PRO 68 HD3 0.29 0.23 0.17 -0.04 3.65 4.30 1adnA12 CYS 69 H -0.92 0.59 0.33 -0.55 8.50 7.96 1adnA12 CYS 69 HA -0.25 -0.06 0.79 -0.75 4.58 4.31 1adnA12 CYS 69 HB2 -0.39 0.10 -0.13 -0.04 2.97 2.51 1adnA12 CYS 69 HB3 -0.33 -0.10 0.00 -0.04 2.97 2.50 1adnA12 LYS 70 H -0.15 0.08 0.04 -0.55 8.42 7.84 1adnA12 LYS 70 HA -0.09 0.12 0.68 -0.75 4.32 4.27 1adnA12 LYS 70 HB2 -0.05 0.03 0.09 -0.04 1.87 1.90 1adnA12 LYS 70 HB3 -0.07 0.02 0.04 -0.04 1.79 1.74 1adnA12 LYS 70 HG2 -0.08 -0.11 0.21 -0.04 1.46 1.44 1adnA12 LYS 70 HG3 -0.05 0.02 0.10 -0.04 1.46 1.49 1adnA12 LYS 70 HD2 -0.09 -0.01 -0.04 -0.04 1.69 1.51 1adnA12 LYS 70 HD3 -0.12 0.17 0.01 -0.04 1.68 1.69 1adnA12 LYS 70 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 1adnA12 LYS 70 HE3 -0.05 0.03 0.02 -0.04 2.99 2.95 1adnA12 ARG 71 H -0.05 0.05 0.11 -0.55 8.46 8.02 1adnA12 ARG 71 HA -0.03 0.12 0.53 -0.75 4.34 4.21 1adnA12 ARG 71 HB2 -0.03 -0.03 0.16 -0.04 1.90 1.96 1adnA12 ARG 71 HB3 -0.04 -0.14 0.12 -0.04 1.80 1.71 1adnA12 ARG 71 HG2 -0.02 0.04 -0.05 -0.04 1.67 1.59 1adnA12 ARG 71 HG3 -0.02 0.04 0.05 -0.04 1.67 1.70 1adnA12 ARG 71 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 1adnA12 ARG 71 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 1adnA12 CYS 72 H -0.05 0.02 -0.08 -0.55 8.50 7.85 1adnA12 CYS 72 HA -0.08 0.05 0.09 -0.75 4.58 3.88 1adnA12 CYS 72 HB2 -0.04 -0.00 -0.21 -0.04 2.97 2.68 1adnA12 CYS 72 HB3 -0.04 -0.06 0.17 -0.04 2.97 3.00 1adnA12 GLN 73 H -0.10 -0.03 0.11 -0.55 8.47 7.90 1adnA12 GLN 73 HA -0.06 -0.00 0.33 -0.75 4.36 3.87 1adnA12 GLN 73 HB2 -0.10 -0.12 0.20 -0.04 2.15 2.10 1adnA12 GLN 73 HB3 -0.13 0.02 0.12 -0.04 2.02 1.99 1adnA12 GLN 73 HG2 -0.09 0.01 -0.01 -0.04 2.40 2.27 1adnA12 GLN 73 HG3 -0.06 0.28 -0.11 -0.04 2.39 2.46 1adnA12 GLN 73 HE21 -0.04 -0.06 0.04 -0.04 6.97 6.86 1adnA12 GLN 73 HE22 -0.07 0.04 0.07 -0.04 7.69 7.69 1adnA12 PRO 74 HA -0.03 0.07 0.49 -0.51 4.44 4.45 1adnA12 PRO 74 HB2 -0.02 -0.07 0.07 -0.04 2.28 2.21 1adnA12 PRO 74 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.98 1adnA12 PRO 74 HG2 -0.03 0.18 -0.17 -0.04 2.03 1.98 1adnA12 PRO 74 HG3 -0.02 -0.01 -0.00 -0.04 2.03 1.95 1adnA12 PRO 74 HD2 -0.04 0.04 0.15 -0.04 3.68 3.79 1adnA12 PRO 74 HD3 -0.03 0.03 0.10 -0.04 3.65 3.71 1adnA12 ASP 75 H -0.02 0.04 0.06 -0.55 8.40 7.94 1adnA12 ASP 75 HA -0.03 0.14 0.57 -0.75 4.63 4.56 1adnA12 ASP 75 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.80 1adnA12 ASP 75 HB3 -0.02 -0.26 0.24 -0.04 2.70 2.62 1adnA12 LYS 76 H -0.02 -0.00 0.08 -0.55 8.42 7.92 1adnA12 LYS 76 HA -0.02 0.21 0.80 -0.75 4.32 4.56 1adnA12 LYS 76 HB2 -0.01 0.03 0.05 -0.04 1.87 1.89 1adnA12 LYS 76 HB3 -0.01 -0.13 0.24 -0.04 1.79 1.85 1adnA12 LYS 76 HG2 -0.01 -0.10 0.03 -0.04 1.46 1.33 1adnA12 LYS 76 HG3 -0.01 0.07 -0.00 -0.04 1.46 1.48 1adnA12 LYS 76 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 1adnA12 LYS 76 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 1adnA12 LYS 76 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1adnA12 LYS 76 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1adnA12 ALA 77 H -0.01 0.03 0.12 -0.55 8.40 7.99 1adnA12 ALA 77 HA -0.01 0.08 0.47 -0.75 4.34 4.13 1adnA12 ALA 77 HB3 -0.01 -0.03 0.14 -0.04 1.41 1.47 1adnA12 ASN 78 H -0.01 0.08 0.05 -0.55 8.53 8.10 1adnA12 ASN 78 HA -0.01 0.24 0.78 -0.75 4.76 5.01 1adnA12 ASN 78 HB2 -0.01 0.02 0.14 -0.04 2.88 2.99 1adnA12 ASN 78 HB3 -0.01 0.03 0.01 -0.04 2.79 2.78 1adnA12 ASN 78 HD21 -0.00 0.00 -0.00 -0.04 7.03 6.99 1adnA12 ASN 78 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.71 1adnA12 PRO 79 HA -0.00 0.10 0.59 -0.51 4.44 4.62 1adnA12 PRO 79 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.21 1adnA12 PRO 79 HB3 -0.01 0.03 0.03 -0.04 2.02 2.04 1adnA12 PRO 79 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 1adnA12 PRO 79 HG3 -0.01 0.01 0.04 -0.04 2.03 2.03 1adnA12 PRO 79 HD2 -0.01 0.27 -0.44 -0.04 3.68 3.46 1adnA12 PRO 79 HD3 -0.01 -0.19 -0.30 -0.04 3.65 3.11 1adnA12 ARG 80 H 0.01 0.20 0.02 -0.55 8.46 8.13 1adnA12 ARG 80 HA 0.02 0.19 0.66 -0.75 4.34 4.45 1adnA12 ARG 80 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 1adnA12 ARG 80 HB3 0.04 -0.05 0.13 -0.04 1.80 1.87 1adnA12 ARG 80 HG2 0.06 -0.01 -0.00 -0.04 1.67 1.68 1adnA12 ARG 80 HG3 0.05 0.05 -0.00 -0.04 1.67 1.72 1adnA12 ARG 80 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1adnA12 ARG 80 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 1adnA12 GLN 81 H -0.03 0.27 -0.55 -0.55 8.47 7.62 1adnA12 GLN 81 HA -0.02 -0.05 0.29 -0.75 4.36 3.83 1adnA12 GLN 81 HB2 -0.10 0.03 0.10 -0.04 2.15 2.14 1adnA12 GLN 81 HB3 -0.08 0.03 -0.00 -0.04 2.02 1.93 1adnA12 GLN 81 HG2 -0.03 -0.05 -0.03 -0.04 2.40 2.25 1adnA12 GLN 81 HG3 -0.04 0.02 0.02 -0.04 2.39 2.35 1adnA12 GLN 81 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1adnA12 GLN 81 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1adnA12 HIS 82 H 0.06 0.03 0.05 -0.55 8.41 8.01 1adnA12 HIS 82 HA 0.00 0.02 0.38 -0.75 4.63 4.28 1adnA12 HIS 82 HB2 0.00 0.13 -0.43 -0.04 3.26 2.93 1adnA12 HIS 82 HB3 0.00 -0.02 0.10 -0.04 3.20 3.23 1adnA12 HIS 82 HD2 0.00 -0.05 0.07 -0.04 6.97 6.95 1adnA12 HIS 82 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 1adnA12 ARG 83 H 0.11 0.28 0.06 -0.55 8.46 8.35 1adnA12 ARG 83 HA 0.04 0.01 0.56 -0.75 4.34 4.20 1adnA12 ARG 83 HB2 0.04 0.14 0.10 -0.04 1.90 2.13 1adnA12 ARG 83 HB3 0.02 -0.04 -0.18 -0.04 1.80 1.55 1adnA12 ARG 83 HG2 0.00 -0.02 -0.16 -0.04 1.67 1.45 1adnA12 ARG 83 HG3 0.01 0.01 -0.12 -0.04 1.67 1.53 1adnA12 ARG 83 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1adnA12 ARG 83 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1adnA12 LEU 84 H 0.02 0.25 0.17 -0.55 8.37 8.26 1adnA12 LEU 84 HA 0.01 0.18 0.90 -0.75 4.35 4.69 1adnA12 LEU 84 HB2 0.02 0.02 -0.06 -0.04 1.64 1.58 1adnA12 LEU 84 HB3 0.02 0.07 -0.02 -0.04 1.64 1.67 1adnA12 LEU 84 HG 0.02 -0.09 0.01 -0.04 1.64 1.54 1adnA12 LEU 84 HD13 0.01 0.01 -0.06 -0.04 0.93 0.84 1adnA12 LEU 84 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 1adnA12 ASP 85 H 0.01 0.31 0.18 -0.55 8.40 8.35 1adnA12 ASP 85 HA 0.01 0.08 0.45 -0.75 4.63 4.42 1adnA12 ASP 85 HB2 0.01 0.03 -0.20 -0.04 2.71 2.51 1adnA12 ASP 85 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 1adnA12 LYS 86 H 0.01 0.22 0.06 -0.55 8.42 8.15 1adnA12 LYS 86 HA 0.02 0.18 0.92 -0.75 4.32 4.68 1adnA12 LYS 86 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 1adnA12 LYS 86 HB3 0.01 0.04 0.04 -0.04 1.79 1.84 1adnA12 LYS 86 HG2 0.03 0.10 -0.01 -0.04 1.46 1.54 1adnA12 LYS 86 HG3 0.02 -0.03 -0.19 -0.04 1.46 1.22 1adnA12 LYS 86 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 1adnA12 LYS 86 HD3 0.01 -0.03 -0.05 -0.04 1.68 1.57 1adnA12 LYS 86 HE2 0.01 0.03 -0.07 -0.04 2.99 2.92 1adnA12 LYS 86 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1adnA12 ILE 87 H 0.02 0.09 0.15 -0.55 8.25 7.95 1adnA12 ILE 87 HA 0.01 0.19 0.84 -0.75 4.18 4.47 1adnA12 ILE 87 HB 0.01 -0.01 0.02 -0.04 1.89 1.87 1adnA12 ILE 87 HG12 0.01 0.05 -0.19 -0.04 1.49 1.31 1adnA12 ILE 87 HG13 0.01 -0.07 -0.20 -0.04 1.21 0.91 1adnA12 ILE 87 HG23 0.01 0.01 0.04 -0.04 0.93 0.94 1adnA12 ILE 87 HD13 0.01 0.01 -0.04 -0.04 0.88 0.81 1adnA12 THR 88 H 0.02 0.06 0.18 -0.55 8.28 8.00 1adnA12 THR 88 HA 0.04 0.22 0.88 -0.75 4.39 4.77 1adnA12 THR 88 HB 0.03 -0.02 0.19 -0.04 4.32 4.48 1adnA12 THR 88 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1adnA12 HIS 89 H 0.12 0.07 0.17 -0.55 8.41 8.22 1adnA12 HIS 89 HA -0.00 0.17 0.55 -0.75 4.63 4.59 1adnA12 HIS 89 HB2 -0.00 0.02 0.00 -0.04 3.26 3.25 1adnA12 HIS 89 HB3 -0.00 -0.03 0.08 -0.04 3.20 3.20 1adnA12 HIS 89 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1adnA12 HIS 89 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 1adnA12 ALA 90 H -0.01 -0.05 0.05 -0.55 8.40 7.85 1adnA12 ALA 90 HA -0.17 0.09 0.60 -0.75 4.34 4.11 1adnA12 ALA 90 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 1adnA12 CYS 91 H -0.09 0.22 0.06 -0.55 8.50 8.14 1adnA12 CYS 91 HA -0.03 0.05 0.59 -0.75 4.58 4.44 1adnA12 CYS 91 HB2 -0.02 0.10 -0.13 -0.04 2.97 2.87 1adnA12 CYS 91 HB3 -0.04 0.04 0.07 -0.04 2.97 3.00 1adnA12 ARG 92 H -0.02 0.15 -0.04 -0.55 8.46 7.99 1adnA12 ARG 92 HA -0.03 0.09 0.18 -0.75 4.34 3.83 1adnA12 ARG 92 HB2 -0.02 -0.01 0.04 -0.04 1.90 1.88 1adnA12 ARG 92 HB3 -0.02 0.00 0.07 -0.04 1.80 1.82 1adnA12 ARG 92 HG2 -0.02 0.04 0.05 -0.04 1.67 1.70 1adnA12 ARG 92 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 1adnA12 ARG 92 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1adnA12 ARG 92 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.18