============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 8 1.040 35.504 -7.564 18.817 -99.200 -91.000 TRP6 8 1.020 33.191 -7.329 19.238 -99.200 -91.000 TYR 32 0.840 23.553 2.141 17.705 -99.200 -91.000 PHE 39 1.000 28.070 3.363 26.049 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdvA1 MET 7 HA -0.01 -0.02 0.21 -0.75 4.52 3.95 1bdvA1 MET 7 HB2 -0.03 -0.07 0.03 -0.04 2.15 2.04 1bdvA1 MET 7 HB3 -0.03 0.06 -0.07 -0.04 2.03 1.94 1bdvA1 MET 7 HG2 -0.02 0.01 0.02 -0.04 2.63 2.60 1bdvA1 MET 7 HG3 -0.03 -0.02 0.03 -0.04 2.56 2.50 1bdvA1 MET 7 HE3 -0.05 -0.00 -0.00 -0.04 2.10 2.00 1bdvA1 PRO 8 HA -0.01 -0.02 0.42 -0.51 4.44 4.33 1bdvA1 PRO 8 HB2 -0.00 0.05 -0.05 -0.04 2.28 2.23 1bdvA1 PRO 8 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 1bdvA1 PRO 8 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1bdvA1 PRO 8 HG3 -0.00 0.03 0.08 -0.04 2.03 2.09 1bdvA1 PRO 8 HD2 -0.00 0.07 0.12 -0.04 3.68 3.82 1bdvA1 PRO 8 HD3 -0.00 0.13 0.17 -0.04 3.65 3.91 1bdvA1 GLN 9 H -0.01 0.05 0.18 -0.55 8.47 8.14 1bdvA1 GLN 9 HA -0.03 0.14 0.52 -0.75 4.36 4.23 1bdvA1 GLN 9 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.11 1bdvA1 GLN 9 HB3 -0.03 -0.03 -0.08 -0.04 2.02 1.84 1bdvA1 GLN 9 HG2 -0.03 0.03 0.02 -0.04 2.40 2.38 1bdvA1 GLN 9 HG3 -0.02 0.05 0.08 -0.04 2.39 2.46 1bdvA1 GLN 9 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1bdvA1 GLN 9 HE22 -0.02 0.05 0.01 -0.04 7.69 7.68 1bdvA1 VAL 10 H -0.04 0.22 0.14 -0.55 8.24 8.01 1bdvA1 VAL 10 HA -0.02 0.19 0.91 -0.75 4.13 4.46 1bdvA1 VAL 10 HB -0.04 -0.05 0.08 -0.04 2.12 2.07 1bdvA1 VAL 10 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 1bdvA1 VAL 10 HG23 0.01 0.04 -0.21 -0.04 0.95 0.75 1bdvA1 ASN 11 H -0.03 0.20 0.05 -0.55 8.53 8.20 1bdvA1 ASN 11 HA -0.08 0.09 0.70 -0.75 4.76 4.71 1bdvA1 ASN 11 HB2 -0.03 0.00 0.01 -0.04 2.88 2.82 1bdvA1 ASN 11 HB3 -0.02 0.01 0.14 -0.04 2.79 2.88 1bdvA1 ASN 11 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.89 1bdvA1 ASN 11 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 1bdvA1 LEU 12 H -0.19 0.20 0.20 -0.55 8.37 8.03 1bdvA1 LEU 12 HA -0.16 0.17 0.87 -0.75 4.35 4.48 1bdvA1 LEU 12 HB2 -0.57 -0.03 0.11 -0.04 1.64 1.11 1bdvA1 LEU 12 HB3 -1.18 -0.01 -0.07 -0.04 1.64 0.34 1bdvA1 LEU 12 HG -0.26 0.06 -0.15 -0.04 1.64 1.26 1bdvA1 LEU 12 HD13 -0.81 -0.01 -0.04 -0.04 0.93 0.03 1bdvA1 LEU 12 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.68 1bdvA1 ARG 13 H -0.00 0.26 0.07 -0.55 8.46 8.24 1bdvA1 ARG 13 HA -0.01 0.12 0.80 -0.75 4.34 4.50 1bdvA1 ARG 13 HB2 0.08 0.01 0.16 -0.04 1.90 2.11 1bdvA1 ARG 13 HB3 0.05 0.00 0.04 -0.04 1.80 1.85 1bdvA1 ARG 13 HG2 -0.03 0.09 -0.49 -0.04 1.67 1.20 1bdvA1 ARG 13 HG3 0.01 0.06 -0.20 -0.04 1.67 1.50 1bdvA1 ARG 13 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.16 1bdvA1 ARG 13 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1bdvA1 TRP 14 H 0.15 0.22 0.03 -0.55 7.97 7.83 1bdvA1 TRP 14 HA 0.00 0.28 1.01 -0.75 4.62 5.16 1bdvA1 TRP 14 HB2 -0.00 -0.05 -0.05 -0.04 3.23 3.09 1bdvA1 TRP 14 HB3 -0.00 0.04 -0.10 -0.04 3.23 3.13 1bdvA1 TRP 14 HD1 0.00 0.37 -0.48 -0.04 7.22 7.07 1bdvA1 TRP 14 HE1 0.00 0.04 -0.07 -0.04 10.20 10.13 1bdvA1 TRP 14 HE3 -0.00 -0.05 -0.14 -0.04 7.59 7.35 1bdvA1 TRP 14 HZ2 -0.01 0.03 -0.06 -0.04 7.44 7.37 1bdvA1 TRP 14 HZ3 -0.01 0.00 -0.07 -0.04 7.13 7.02 1bdvA1 TRP 14 HH2 -0.01 0.02 -0.06 -0.04 7.19 7.10 1bdvA1 PRO 15 HA 0.06 0.04 0.35 -0.51 4.44 4.39 1bdvA1 PRO 15 HB2 0.02 -0.11 0.08 -0.04 2.28 2.22 1bdvA1 PRO 15 HB3 0.01 0.04 0.02 -0.04 2.02 2.06 1bdvA1 PRO 15 HG2 -0.05 0.09 0.09 -0.04 2.03 2.12 1bdvA1 PRO 15 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 1bdvA1 PRO 15 HD2 -0.04 0.09 0.14 -0.04 3.68 3.83 1bdvA1 PRO 15 HD3 0.05 0.23 0.26 -0.04 3.65 4.14 1bdvA1 ARG 16 H 0.05 0.17 0.21 -0.55 8.46 8.34 1bdvA1 ARG 16 HA 0.07 0.09 0.19 -0.75 4.34 3.94 1bdvA1 ARG 16 HB2 0.04 0.06 0.18 -0.04 1.90 2.13 1bdvA1 ARG 16 HB3 0.03 0.01 0.12 -0.04 1.80 1.92 1bdvA1 ARG 16 HG2 0.03 -0.00 -0.07 -0.04 1.67 1.58 1bdvA1 ARG 16 HG3 0.04 -0.02 0.09 -0.04 1.67 1.73 1bdvA1 ARG 16 HD2 0.02 0.02 0.04 -0.04 3.22 3.26 1bdvA1 ARG 16 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 1bdvA1 GLU 17 H 0.03 0.11 -0.07 -0.55 8.60 8.12 1bdvA1 GLU 17 HA 0.02 0.06 0.39 -0.75 4.29 4.02 1bdvA1 VAL 18 H 0.05 0.33 -0.26 -0.55 8.24 7.80 1bdvA1 VAL 18 HA 0.03 0.08 0.40 -0.75 4.13 3.88 1bdvA1 VAL 18 HB 0.07 0.14 0.05 -0.04 2.12 2.34 1bdvA1 VAL 18 HG13 -0.03 -0.00 -0.14 -0.04 0.97 0.76 1bdvA1 VAL 18 HG23 -0.07 -0.01 -0.01 -0.04 0.95 0.82 1bdvA1 LEU 19 H 0.15 0.37 -0.10 -0.55 8.37 8.24 1bdvA1 LEU 19 HA 0.20 0.03 0.39 -0.75 4.35 4.22 1bdvA1 LEU 19 HB2 0.08 0.04 0.09 -0.04 1.64 1.81 1bdvA1 LEU 19 HB3 0.06 -0.03 -0.04 -0.04 1.64 1.59 1bdvA1 LEU 19 HG 0.26 0.06 -0.14 -0.04 1.64 1.78 1bdvA1 LEU 19 HD13 0.07 -0.03 0.00 -0.04 0.93 0.93 1bdvA1 LEU 19 HD23 0.06 -0.02 -0.04 -0.04 0.89 0.85 1bdvA1 ASP 20 H 0.06 0.64 -0.05 -0.55 8.40 8.50 1bdvA1 ASP 20 HA 0.03 0.01 0.47 -0.75 4.63 4.39 1bdvA1 ASP 20 HB2 0.03 0.12 0.12 -0.04 2.71 2.94 1bdvA1 ASP 20 HB3 0.02 -0.00 0.01 -0.04 2.70 2.69 1bdvA1 LEU 21 H 0.04 0.43 -0.26 -0.55 8.37 8.04 1bdvA1 LEU 21 HA 0.03 -0.00 0.35 -0.75 4.35 3.97 1bdvA1 LEU 21 HB2 0.03 0.19 0.22 -0.04 1.64 2.04 1bdvA1 LEU 21 HB3 0.04 0.07 0.08 -0.04 1.64 1.78 1bdvA1 LEU 21 HG 0.01 -0.00 0.04 -0.04 1.64 1.65 1bdvA1 LEU 21 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 1bdvA1 LEU 21 HD23 0.02 -0.02 0.04 -0.04 0.89 0.89 1bdvA1 VAL 22 H 0.08 0.54 -0.13 -0.55 8.24 8.18 1bdvA1 VAL 22 HA 0.07 -0.00 0.37 -0.75 4.13 3.81 1bdvA1 VAL 22 HB 0.11 0.16 0.25 -0.04 2.12 2.60 1bdvA1 VAL 22 HG13 0.08 -0.04 -0.05 -0.04 0.97 0.92 1bdvA1 VAL 22 HG23 0.24 0.07 0.03 -0.04 0.95 1.25 1bdvA1 ARG 23 H 0.05 0.75 -0.07 -0.55 8.46 8.63 1bdvA1 ARG 23 HA 0.02 -0.07 0.40 -0.75 4.34 3.94 1bdvA1 ARG 23 HB2 0.02 0.09 0.26 -0.04 1.90 2.23 1bdvA1 ARG 23 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 1bdvA1 ARG 23 HG2 0.01 -0.09 0.05 -0.04 1.67 1.60 1bdvA1 ARG 23 HG3 0.02 0.09 0.01 -0.04 1.67 1.75 1bdvA1 ARG 23 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 1bdvA1 ARG 23 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1bdvA1 LYS 24 H 0.02 0.76 -0.00 -0.55 8.42 8.65 1bdvA1 LYS 24 HA 0.01 0.00 0.40 -0.75 4.32 3.98 1bdvA1 LYS 24 HB2 0.02 0.05 0.11 -0.04 1.87 2.00 1bdvA1 LYS 24 HB3 0.02 0.05 0.12 -0.04 1.79 1.93 1bdvA1 LYS 24 HG2 0.01 -0.03 0.08 -0.04 1.46 1.48 1bdvA1 LYS 24 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1bdvA1 LYS 24 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1bdvA1 LYS 24 HD3 0.01 0.00 -0.19 -0.04 1.68 1.47 1bdvA1 LYS 24 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1bdvA1 LYS 24 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 1bdvA1 VAL 25 H 0.02 0.64 -0.10 -0.55 8.24 8.26 1bdvA1 VAL 25 HA 0.02 0.01 0.42 -0.75 4.13 3.82 1bdvA1 VAL 25 HB 0.03 0.07 0.12 -0.04 2.12 2.30 1bdvA1 VAL 25 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.87 1bdvA1 VAL 25 HG23 0.02 0.13 0.07 -0.04 0.95 1.12 1bdvA1 ALA 26 H 0.02 0.63 -0.10 -0.55 8.40 8.41 1bdvA1 ALA 26 HA 0.02 -0.03 0.28 -0.75 4.34 3.86 1bdvA1 ALA 26 HB3 0.02 0.03 -0.07 -0.04 1.41 1.34 1bdvA1 GLU 27 H 0.01 0.53 -0.19 -0.55 8.60 8.41 1bdvA1 GLU 27 HA 0.01 -0.00 0.32 -0.75 4.29 3.86 1bdvA1 GLU 28 H 0.01 0.49 -0.07 -0.55 8.60 8.48 1bdvA1 GLU 28 HA 0.01 0.06 0.52 -0.75 4.29 4.12 1bdvA1 GLU 28 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1bdvA1 GLU 28 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 1bdvA1 GLU 28 HG2 0.01 0.19 0.19 -0.04 2.34 2.70 1bdvA1 GLU 28 HG3 0.01 0.08 0.10 -0.04 2.34 2.49 1bdvA1 ASN 29 H 0.01 0.70 -0.07 -0.55 8.53 8.62 1bdvA1 ASN 29 HA 0.01 0.05 0.47 -0.75 4.76 4.53 1bdvA1 ASN 29 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 1bdvA1 ASN 29 HB3 0.01 -0.07 0.14 -0.04 2.79 2.84 1bdvA1 ASN 29 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1bdvA1 ASN 29 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.61 1bdvA1 GLY 30 H 0.01 0.31 -0.76 -0.55 8.43 7.45 1bdvA1 GLY 30 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1bdvA1 GLY 30 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1bdvA1 ARG 31 H 0.01 0.49 -0.08 -0.55 8.46 8.33 1bdvA1 ARG 31 HA 0.00 0.16 0.86 -0.75 4.34 4.61 1bdvA1 ARG 31 HB2 0.01 -0.21 0.08 -0.04 1.90 1.75 1bdvA1 ARG 31 HB3 0.01 0.08 -0.08 -0.04 1.80 1.77 1bdvA1 ARG 31 HG2 0.02 0.19 -0.30 -0.04 1.67 1.54 1bdvA1 ARG 31 HG3 0.02 -0.04 -0.16 -0.04 1.67 1.46 1bdvA1 ARG 31 HD2 0.04 -0.07 -0.44 -0.04 3.22 2.70 1bdvA1 ARG 31 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 1bdvA1 SER 32 H -0.00 0.09 0.13 -0.55 8.46 8.14 1bdvA1 SER 32 HA -0.00 0.22 0.64 -0.75 4.49 4.59 1bdvA1 SER 32 HB2 -0.02 0.01 0.17 -0.04 3.95 4.08 1bdvA1 SER 32 HB3 -0.01 0.15 0.13 -0.04 3.93 4.15 1bdvA1 VAL 33 H -0.01 0.22 0.18 -0.55 8.24 8.08 1bdvA1 VAL 33 HA 0.01 0.17 0.50 -0.75 4.13 4.06 1bdvA1 VAL 33 HB -0.03 -0.00 0.14 -0.04 2.12 2.18 1bdvA1 VAL 33 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 1bdvA1 VAL 33 HG23 -0.00 0.04 0.02 -0.04 0.95 0.97 1bdvA1 ASN 34 H -0.03 0.10 -0.06 -0.55 8.53 8.00 1bdvA1 ASN 34 HA -0.03 0.10 0.38 -0.75 4.76 4.46 1bdvA1 ASN 34 HB2 -0.05 0.02 0.10 -0.04 2.88 2.92 1bdvA1 ASN 34 HB3 -0.05 -0.01 0.02 -0.04 2.79 2.71 1bdvA1 ASN 34 HD21 -0.12 0.07 -0.05 -0.04 7.03 6.89 1bdvA1 ASN 34 HD22 -0.09 -0.02 -0.12 -0.04 7.74 7.48 1bdvA1 SER 35 H -0.00 0.03 -0.48 -0.55 8.46 7.47 1bdvA1 SER 35 HA 0.04 0.13 0.61 -0.75 4.49 4.52 1bdvA1 SER 35 HB2 0.01 -0.06 0.11 -0.04 3.95 3.96 1bdvA1 SER 35 HB3 0.03 0.08 0.11 -0.04 3.93 4.10 1bdvA1 GLU 36 H 0.04 0.18 -0.36 -0.55 8.60 7.91 1bdvA1 GLU 36 HA 0.05 0.12 0.40 -0.75 4.29 4.11 1bdvA1 GLU 36 HB2 0.03 0.13 0.03 -0.04 2.09 2.24 1bdvA1 GLU 36 HB3 0.04 -0.02 0.24 -0.04 1.99 2.21 1bdvA1 GLU 36 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1bdvA1 GLU 36 HG3 0.05 -0.04 -0.14 -0.04 2.34 2.17 1bdvA1 ILE 37 H 0.06 0.63 0.10 -0.55 8.25 8.48 1bdvA1 ILE 37 HA 0.10 0.03 0.33 -0.75 4.18 3.88 1bdvA1 ILE 37 HB 0.05 0.02 0.11 -0.04 1.89 2.03 1bdvA1 ILE 37 HG12 0.15 -0.02 0.02 -0.04 1.49 1.60 1bdvA1 ILE 37 HG13 0.04 0.09 0.12 -0.04 1.21 1.43 1bdvA1 ILE 37 HG23 0.11 0.00 -0.18 -0.04 0.93 0.82 1bdvA1 ILE 37 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.59 1bdvA1 TYR 38 H 0.18 0.30 -0.12 -0.55 8.29 8.10 1bdvA1 TYR 38 HA 0.01 0.01 0.46 -0.75 4.56 4.29 1bdvA1 TYR 38 HB2 0.00 0.21 0.17 -0.04 3.06 3.41 1bdvA1 TYR 38 HB3 0.01 0.01 0.00 -0.04 2.98 2.96 1bdvA1 TYR 38 HD2 0.02 0.02 -0.04 -0.04 7.15 7.11 1bdvA1 TYR 38 HE2 0.03 0.01 -0.03 -0.04 6.85 6.83 1bdvA1 GLN 39 H 0.15 0.36 -0.44 -0.55 8.47 8.00 1bdvA1 GLN 39 HA -0.03 -0.02 0.34 -0.75 4.36 3.90 1bdvA1 GLN 39 HB2 0.08 0.33 0.23 -0.04 2.15 2.76 1bdvA1 GLN 39 HB3 0.03 0.04 0.06 -0.04 2.02 2.10 1bdvA1 GLN 39 HG2 0.04 0.02 0.01 -0.04 2.40 2.43 1bdvA1 GLN 39 HG3 0.01 -0.06 0.00 -0.04 2.39 2.31 1bdvA1 GLN 39 HE21 0.14 -0.05 0.01 -0.04 6.97 7.02 1bdvA1 GLN 39 HE22 0.10 0.17 0.07 -0.04 7.69 7.99 1bdvA1 ARG 40 H 0.01 0.51 -0.08 -0.55 8.46 8.35 1bdvA1 ARG 40 HA -0.03 0.03 0.52 -0.75 4.34 4.10 1bdvA1 ARG 40 HB2 0.02 0.09 0.15 -0.04 1.90 2.11 1bdvA1 ARG 40 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 1bdvA1 ARG 40 HG2 0.00 -0.03 0.03 -0.04 1.67 1.63 1bdvA1 ARG 40 HG3 0.02 0.15 0.08 -0.04 1.67 1.87 1bdvA1 ARG 40 HD2 0.05 -0.04 -0.08 -0.04 3.22 3.12 1bdvA1 ARG 40 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1bdvA1 VAL 41 H -0.07 0.68 -0.08 -0.55 8.24 8.21 1bdvA1 VAL 41 HA -0.25 0.02 0.45 -0.75 4.13 3.60 1bdvA1 VAL 41 HB -0.15 0.05 0.16 -0.04 2.12 2.14 1bdvA1 VAL 41 HG13 -0.42 -0.01 -0.17 -0.04 0.97 0.33 1bdvA1 VAL 41 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 1bdvA1 MET 42 H -0.25 0.91 0.07 -0.55 8.47 8.66 1bdvA1 MET 42 HA -0.03 -0.01 0.42 -0.75 4.52 4.15 1bdvA1 MET 42 HB2 -0.34 0.27 0.15 -0.04 2.15 2.19 1bdvA1 MET 42 HB3 -0.13 -0.01 -0.03 -0.04 2.03 1.82 1bdvA1 MET 42 HG2 -0.47 -0.01 -0.02 -0.04 2.63 2.09 1bdvA1 MET 42 HG3 -0.11 -0.06 0.02 -0.04 2.56 2.37 1bdvA1 MET 42 HE3 0.25 -0.01 -0.03 -0.04 2.10 2.27 1bdvA1 GLU 43 H -0.10 0.58 -0.30 -0.55 8.60 8.23 1bdvA1 GLU 43 HA -0.02 -0.03 0.35 -0.75 4.29 3.83 1bdvA1 GLU 43 HB2 -0.04 0.33 0.25 -0.04 2.09 2.58 1bdvA1 GLU 43 HB3 -0.04 0.01 0.03 -0.04 1.99 1.95 1bdvA1 GLU 43 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 1bdvA1 GLU 43 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1bdvA1 SER 44 H -0.14 0.45 -0.20 -0.55 8.46 8.02 1bdvA1 SER 44 HA -0.04 0.01 0.42 -0.75 4.49 4.13 1bdvA1 SER 44 HB2 -0.09 -0.06 0.05 -0.04 3.95 3.81 1bdvA1 SER 44 HB3 -0.10 -0.01 0.12 -0.04 3.93 3.90 1bdvA1 PHE 45 H -0.07 0.44 -0.37 -0.55 8.34 7.78 1bdvA1 PHE 45 HA -0.02 0.04 0.53 -0.75 4.62 4.42 1bdvA1 PHE 45 HB2 -0.05 0.22 0.17 -0.04 3.15 3.46 1bdvA1 PHE 45 HB3 -0.03 -0.10 -0.17 -0.04 3.06 2.72 1bdvA1 PHE 45 HD2 -0.04 -0.03 -0.05 -0.04 7.28 7.13 1bdvA1 PHE 45 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 1bdvA1 PHE 45 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.21 1bdvA1 LYS 46 H 0.10 0.57 -0.00 -0.55 8.42 8.53 1bdvA1 LYS 46 HA 0.05 0.05 0.44 -0.75 4.32 4.11 1bdvA1 LYS 46 HB2 0.02 0.10 0.15 -0.04 1.87 2.10 1bdvA1 LYS 46 HB3 0.02 0.01 0.01 -0.04 1.79 1.80 1bdvA1 LYS 46 HG2 0.03 -0.12 -0.08 -0.04 1.46 1.24 1bdvA1 LYS 46 HG3 0.04 0.34 0.02 -0.04 1.46 1.82 1bdvA1 LYS 46 HD2 -0.00 -0.05 -0.18 -0.04 1.69 1.41 1bdvA1 LYS 46 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1bdvA1 LYS 46 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1bdvA1 LYS 46 HE3 0.01 0.06 -0.05 -0.04 2.99 2.98 1bdvA1 LYS 47 H 0.03 0.47 -0.11 -0.55 8.42 8.25 1bdvA1 LYS 47 HA 0.02 0.03 0.35 -0.75 4.32 3.96 1bdvA1 LYS 47 HB2 0.02 0.10 0.07 -0.04 1.87 2.02 1bdvA1 LYS 47 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1bdvA1 LYS 47 HG2 0.00 0.17 0.09 -0.04 1.46 1.67 1bdvA1 LYS 47 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.39 1bdvA1 LYS 47 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1bdvA1 LYS 47 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 1bdvA1 LYS 47 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1bdvA1 LYS 47 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1bdvA1 GLU 48 H 0.07 0.23 -0.49 -0.55 8.60 7.87 1bdvA1 GLU 48 HA 0.03 0.10 0.72 -0.75 4.29 4.38 1bdvA1 GLU 48 HB2 0.11 0.02 0.09 -0.04 2.09 2.27 1bdvA1 GLU 48 HB3 0.05 -0.05 0.12 -0.04 1.99 2.06 1bdvA1 GLU 48 HG2 0.04 -0.04 0.01 -0.04 2.34 2.31 1bdvA1 GLU 48 HG3 0.07 0.29 0.10 -0.04 2.34 2.76 1bdvA1 GLY 49 H 0.04 0.43 -0.38 -0.55 8.43 7.97 1bdvA1 GLY 49 HA2 0.01 0.13 0.41 -0.51 4.01 4.05 1bdvA1 GLY 49 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 1bdvA1 ARG 50 H 0.02 0.49 -0.02 -0.55 8.46 8.40 1bdvA1 ARG 50 HA -0.06 0.13 0.61 -0.75 4.34 4.26 1bdvA1 ARG 50 HB2 -0.24 -0.05 -0.01 -0.04 1.90 1.55 1bdvA1 ARG 50 HB3 -0.21 -0.05 0.12 -0.04 1.80 1.62 1bdvA1 ARG 50 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.55 1bdvA1 ARG 50 HG3 0.03 0.03 -0.16 -0.04 1.67 1.53 1bdvA1 ARG 50 HD2 0.16 0.02 0.01 -0.04 3.22 3.36 1bdvA1 ARG 50 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.09 1bdvA1 ILE 51 H -0.01 0.30 -0.24 -0.55 8.25 7.75 1bdvA1 ILE 51 HA -0.04 0.11 0.57 -0.75 4.18 4.06 1bdvA1 ILE 51 HB 0.03 -0.06 -0.39 -0.04 1.89 1.43 1bdvA1 ILE 51 HG12 -0.03 -0.07 0.07 -0.04 1.49 1.42 1bdvA1 ILE 51 HG13 -0.14 0.29 -0.03 -0.04 1.21 1.29 1bdvA1 ILE 51 HG23 0.03 -0.04 -0.17 -0.04 0.93 0.71 1bdvA1 ILE 51 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 1bdvA1 GLY 52 H -0.00 0.13 0.01 -0.55 8.43 8.01 1bdvA1 GLY 52 HA2 0.00 0.22 0.46 -0.51 4.01 4.19 1bdvA1 GLY 52 HA3 0.00 0.04 0.17 -0.51 4.01 3.71