============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 1 0.840 5.757 4.550 12.407 -99.200 -91.000 PHE 2 1.000 5.659 1.599 4.046 -99.200 -91.000 TYR 5 0.840 -1.527 -4.910 11.794 -99.200 -91.000 TYR 12 0.840 2.848 -12.859 9.642 -99.200 -91.000 TRP 14 1.040 1.186 -3.276 3.514 -99.200 -91.000 TRP6 14 1.020 0.643 -1.063 2.864 -99.200 -91.000 HIS 21 0.900 0.920 5.639 17.206 -99.200 -91.000 TYR 30 0.840 0.902 -9.126 1.492 -99.200 -91.000 HIS 38 0.900 9.460 -9.050 -2.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bidA1 TYR 2 HA -0.03 -0.08 0.22 -0.75 4.56 3.92 3bidA1 TYR 2 HB2 0.07 0.01 0.07 -0.04 3.06 3.17 3bidA1 TYR 2 HB3 0.03 -0.03 0.06 -0.04 2.98 2.99 3bidA1 TYR 2 HD2 0.06 0.12 -0.15 -0.04 7.15 7.14 3bidA1 TYR 2 HE2 0.09 0.02 -0.10 -0.04 6.85 6.82 3bidA1 PHE 3 H 0.34 0.07 0.16 -0.55 8.34 8.35 3bidA1 PHE 3 HA 0.06 0.27 0.94 -0.75 4.62 5.13 3bidA1 PHE 3 HB2 0.03 -0.03 0.10 -0.04 3.15 3.21 3bidA1 PHE 3 HB3 0.05 -0.07 0.00 -0.04 3.06 3.00 3bidA1 PHE 3 HD2 0.01 -0.04 -0.05 -0.04 7.28 7.16 3bidA1 PHE 3 HE2 -0.34 0.01 -0.07 -0.04 7.38 6.93 3bidA1 PHE 3 HZ -0.19 0.03 -0.09 -0.04 7.32 7.03 3bidA1 GLU 4 H 0.38 0.35 0.34 -0.55 8.60 9.12 3bidA1 GLU 4 HA 0.28 0.11 0.84 -0.75 4.29 4.78 3bidA1 GLU 4 HB2 0.18 0.07 -0.22 -0.04 2.09 2.08 3bidA1 GLU 4 HB3 0.19 -0.05 0.07 -0.04 1.99 2.16 3bidA1 GLU 4 HG2 0.21 -0.01 -0.20 -0.04 2.34 2.30 3bidA1 GLU 4 HG3 0.25 0.03 0.01 -0.04 2.34 2.59 3bidA1 ILE 5 H 0.23 0.20 0.15 -0.55 8.25 8.27 3bidA1 ILE 5 HA 0.27 0.32 1.10 -0.75 4.18 5.11 3bidA1 ILE 5 HB 0.14 -0.01 0.13 -0.04 1.89 2.11 3bidA1 ILE 5 HG12 0.16 0.02 -0.15 -0.04 1.49 1.48 3bidA1 ILE 5 HG13 0.15 -0.06 -0.18 -0.04 1.21 1.07 3bidA1 ILE 5 HG23 0.14 -0.00 -0.11 -0.04 0.93 0.91 3bidA1 ILE 5 HD13 -0.02 -0.00 -0.09 -0.04 0.88 0.72 3bidA1 TYR 6 H -0.03 0.60 0.37 -0.55 8.29 8.68 3bidA1 TYR 6 HA 0.10 0.15 0.72 -0.75 4.56 4.78 3bidA1 TYR 6 HB2 0.03 -0.02 0.12 -0.04 3.06 3.15 3bidA1 TYR 6 HB3 0.07 0.06 -0.22 -0.04 2.98 2.84 3bidA1 TYR 6 HD2 0.04 0.09 -0.29 -0.04 7.15 6.95 3bidA1 TYR 6 HE2 -0.01 -0.00 -0.26 -0.04 6.85 6.54 3bidA1 LYS 7 H 0.15 0.22 0.18 -0.55 8.42 8.41 3bidA1 LYS 7 HA -0.29 0.28 1.10 -0.75 4.32 4.65 3bidA1 LYS 7 HB2 -0.46 -0.04 -0.07 -0.04 1.87 1.25 3bidA1 LYS 7 HB3 -0.09 -0.02 0.10 -0.04 1.79 1.73 3bidA1 LYS 7 HG2 -0.13 0.29 -0.27 -0.04 1.46 1.31 3bidA1 LYS 7 HG3 -0.36 -0.01 -0.19 -0.04 1.46 0.87 3bidA1 LYS 7 HD2 -0.11 -0.03 -0.04 -0.04 1.69 1.48 3bidA1 LYS 7 HD3 -0.14 -0.01 -0.04 -0.04 1.68 1.45 3bidA1 LYS 7 HE2 -0.61 0.09 -0.11 -0.04 2.99 2.32 3bidA1 LYS 7 HE3 -0.36 -0.06 -0.06 -0.04 2.99 2.47 3bidA1 ASP 8 H -0.14 0.37 0.16 -0.55 8.40 8.25 3bidA1 ASP 8 HA 0.08 0.23 0.69 -0.75 4.63 4.87 3bidA1 ASP 8 HB2 0.01 -0.13 0.21 -0.04 2.71 2.76 3bidA1 ASP 8 HB3 0.02 0.09 0.03 -0.04 2.70 2.80 3bidA1 ALA 9 H 0.00 0.16 0.16 -0.55 8.40 8.17 3bidA1 ALA 9 HA -0.01 0.20 0.53 -0.75 4.34 4.30 3bidA1 ALA 9 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 3bidA1 LYS 10 H -0.03 0.00 -0.10 -0.55 8.42 7.75 3bidA1 LYS 10 HA -0.02 0.20 0.55 -0.75 4.32 4.29 3bidA1 LYS 10 HB2 -0.03 -0.10 0.03 -0.04 1.87 1.73 3bidA1 LYS 10 HB3 -0.02 0.06 0.11 -0.04 1.79 1.90 3bidA1 LYS 10 HG2 -0.01 0.08 0.01 -0.04 1.46 1.49 3bidA1 LYS 10 HG3 -0.02 -0.08 0.02 -0.04 1.46 1.35 3bidA1 LYS 10 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.61 3bidA1 LYS 10 HD3 -0.02 0.02 0.01 -0.04 1.68 1.66 3bidA1 LYS 10 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 3bidA1 LYS 10 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3bidA1 GLY 11 H -0.06 0.23 -0.61 -0.55 8.43 7.45 3bidA1 GLY 11 HA2 -0.11 0.07 0.22 -0.51 4.01 3.69 3bidA1 GLY 11 HA3 -0.05 0.14 0.50 -0.51 4.01 4.09 3bidA1 GLU 12 H -0.07 -0.10 -0.39 -0.55 8.60 7.48 3bidA1 GLU 12 HA 0.02 0.25 0.66 -0.75 4.29 4.47 3bidA1 GLU 12 HB2 -0.04 -0.09 -0.04 -0.04 2.09 1.87 3bidA1 GLU 12 HB3 0.02 -0.05 0.06 -0.04 1.99 1.97 3bidA1 GLU 12 HG2 0.00 0.09 -0.15 -0.04 2.34 2.24 3bidA1 GLU 12 HG3 -0.03 -0.04 -0.21 -0.04 2.34 2.02 3bidA1 TYR 13 H 0.26 0.71 0.40 -0.55 8.29 9.11 3bidA1 TYR 13 HA -0.07 0.30 0.97 -0.75 4.56 5.00 3bidA1 TYR 13 HB2 0.07 -0.12 0.01 -0.04 3.06 2.99 3bidA1 TYR 13 HB3 0.00 0.03 -0.04 -0.04 2.98 2.94 3bidA1 TYR 13 HD2 0.02 0.07 -0.10 -0.04 7.15 7.10 3bidA1 TYR 13 HE2 0.02 0.06 -0.05 -0.04 6.85 6.84 3bidA1 ARG 14 H -0.21 0.69 0.41 -0.55 8.46 8.80 3bidA1 ARG 14 HA 0.16 0.17 0.78 -0.75 4.34 4.70 3bidA1 ARG 14 HB2 -0.23 -0.03 0.06 -0.04 1.90 1.66 3bidA1 ARG 14 HB3 -0.10 0.05 -0.24 -0.04 1.80 1.46 3bidA1 ARG 14 HG2 -0.53 -0.02 -0.17 -0.04 1.67 0.91 3bidA1 ARG 14 HG3 -1.23 0.04 -0.18 -0.04 1.67 0.25 3bidA1 ARG 14 HD2 -0.11 -0.06 -0.16 -0.04 3.22 2.84 3bidA1 ARG 14 HD3 -0.03 0.06 -0.15 -0.04 3.22 3.06 3bidA1 TRP 15 H -0.30 0.06 0.26 -0.55 7.97 7.44 3bidA1 TRP 15 HA 0.13 0.48 1.27 -0.75 4.62 5.76 3bidA1 TRP 15 HB2 0.17 -0.02 0.10 -0.04 3.23 3.44 3bidA1 TRP 15 HB3 0.02 -0.02 -0.11 -0.04 3.23 3.09 3bidA1 TRP 15 HD1 0.01 -0.01 0.02 -0.04 7.22 7.20 3bidA1 TRP 15 HE1 0.20 0.03 -0.01 -0.04 10.20 10.38 3bidA1 TRP 15 HE3 0.30 -0.01 -0.35 -0.04 7.59 7.49 3bidA1 TRP 15 HZ2 0.10 0.04 -0.12 -0.04 7.44 7.42 3bidA1 TRP 15 HZ3 0.17 -0.02 -0.28 -0.04 7.13 6.96 3bidA1 TRP 15 HH2 0.12 0.04 -0.20 -0.04 7.19 7.11 3bidA1 ARG 16 H 0.63 0.27 0.35 -0.55 8.46 9.15 3bidA1 ARG 16 HA 0.11 0.18 0.62 -0.75 4.34 4.49 3bidA1 ARG 16 HB2 0.03 0.03 0.06 -0.04 1.90 1.98 3bidA1 ARG 16 HB3 0.07 0.06 0.08 -0.04 1.80 1.96 3bidA1 ARG 16 HG2 0.30 0.04 -0.18 -0.04 1.67 1.80 3bidA1 ARG 16 HG3 0.09 -0.01 -0.12 -0.04 1.67 1.59 3bidA1 ARG 16 HD2 -0.13 -0.01 -0.14 -0.04 3.22 2.89 3bidA1 ARG 16 HD3 -0.07 0.01 -0.15 -0.04 3.22 2.97 3bidA1 LEU 17 H 0.16 0.52 0.33 -0.55 8.37 8.83 3bidA1 LEU 17 HA -0.22 0.29 1.01 -0.75 4.35 4.67 3bidA1 LEU 17 HB2 0.14 -0.07 0.17 -0.04 1.64 1.83 3bidA1 LEU 17 HB3 -0.09 -0.07 0.13 -0.04 1.64 1.57 3bidA1 LEU 17 HG -0.77 -0.06 -0.06 -0.04 1.64 0.71 3bidA1 LEU 17 HD13 -0.17 0.00 -0.06 -0.04 0.93 0.66 3bidA1 LEU 17 HD23 -0.84 0.06 -0.12 -0.04 0.89 -0.05 3bidA1 LYS 18 H -0.45 0.65 0.28 -0.55 8.42 8.34 3bidA1 LYS 18 HA -0.16 0.12 0.81 -0.75 4.32 4.33 3bidA1 LYS 18 HB2 -0.97 0.10 0.04 -0.04 1.87 1.00 3bidA1 LYS 18 HB3 -0.23 0.07 -0.02 -0.04 1.79 1.56 3bidA1 LYS 18 HG2 -0.16 -0.04 -0.27 -0.04 1.46 0.95 3bidA1 LYS 18 HG3 -0.19 -0.05 -0.23 -0.04 1.46 0.96 3bidA1 LYS 18 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 3bidA1 LYS 18 HD3 -0.14 -0.01 -0.08 -0.04 1.68 1.40 3bidA1 LYS 18 HE2 -0.29 -0.00 -0.14 -0.04 2.99 2.52 3bidA1 LYS 18 HE3 -0.17 -0.03 -0.12 -0.04 2.99 2.62 3bidA1 ALA 19 H -0.05 0.11 0.13 -0.55 8.40 8.04 3bidA1 ALA 19 HA -0.03 0.27 0.80 -0.75 4.34 4.63 3bidA1 ALA 19 HB3 -0.01 -0.05 0.06 -0.04 1.41 1.37 3bidA1 ALA 20 H 0.03 0.14 0.12 -0.55 8.40 8.13 3bidA1 ALA 20 HA 0.07 0.13 0.41 -0.75 4.34 4.20 3bidA1 ALA 20 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 3bidA1 ASN 21 H 0.03 0.09 -0.02 -0.55 8.53 8.09 3bidA1 ASN 21 HA 0.03 0.13 0.36 -0.75 4.76 4.52 3bidA1 ASN 21 HB2 0.03 0.06 0.13 -0.04 2.88 3.05 3bidA1 ASN 21 HB3 0.02 -0.00 0.09 -0.04 2.79 2.85 3bidA1 ASN 21 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 3bidA1 ASN 21 HD22 0.02 0.04 0.00 -0.04 7.74 7.76 3bidA1 HIS 22 H 0.13 0.89 -0.34 -0.55 8.41 8.55 3bidA1 HIS 22 HA 0.03 0.08 0.23 -0.75 4.63 4.21 3bidA1 HIS 22 HB2 0.02 -0.04 -0.19 -0.04 3.26 3.02 3bidA1 HIS 22 HB3 0.01 -0.02 0.21 -0.04 3.20 3.36 3bidA1 HIS 22 HD2 0.16 0.10 0.04 -0.04 6.97 7.22 3bidA1 HIS 22 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 3bidA1 GLU 23 H 0.04 -0.01 -0.42 -0.55 8.60 7.66 3bidA1 GLU 23 HA -0.00 0.19 0.85 -0.75 4.29 4.58 3bidA1 GLU 23 HB2 0.01 -0.17 -0.11 -0.04 2.09 1.78 3bidA1 GLU 23 HB3 -0.01 0.07 -0.17 -0.04 1.99 1.84 3bidA1 GLU 23 HG2 0.02 0.21 -0.14 -0.04 2.34 2.38 3bidA1 GLU 23 HG3 0.01 -0.07 -0.07 -0.04 2.34 2.17 3bidA1 ILE 24 H -0.04 0.16 0.07 -0.55 8.25 7.90 3bidA1 ILE 24 HA -0.06 0.15 0.52 -0.75 4.18 4.03 3bidA1 ILE 24 HB -0.04 -0.00 0.08 -0.04 1.89 1.88 3bidA1 ILE 24 HG12 -0.09 0.01 -0.12 -0.04 1.49 1.25 3bidA1 ILE 24 HG13 -0.07 -0.00 -0.02 -0.04 1.21 1.07 3bidA1 ILE 24 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 3bidA1 ILE 24 HD13 -0.08 -0.00 -0.04 -0.04 0.88 0.72 3bidA1 ILE 25 H -0.04 0.70 0.41 -0.55 8.25 8.77 3bidA1 ILE 25 HA -0.01 0.10 0.69 -0.75 4.18 4.20 3bidA1 ILE 25 HB -0.03 0.01 0.14 -0.04 1.89 1.97 3bidA1 ILE 25 HG12 -0.02 -0.06 -0.07 -0.04 1.49 1.30 3bidA1 ILE 25 HG13 -0.04 0.12 -0.09 -0.04 1.21 1.15 3bidA1 ILE 25 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3bidA1 ILE 25 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 3bidA1 ALA 26 H 0.03 0.16 0.29 -0.55 8.40 8.34 3bidA1 ALA 26 HA 0.02 0.20 0.84 -0.75 4.34 4.65 3bidA1 ALA 26 HB3 0.25 0.02 -0.02 -0.04 1.41 1.62 3bidA1 GLN 27 H -0.14 0.24 0.17 -0.55 8.47 8.20 3bidA1 GLN 27 HA -0.43 0.17 1.08 -0.75 4.36 4.42 3bidA1 GLN 27 HB2 -0.16 -0.01 0.09 -0.04 2.15 2.03 3bidA1 GLN 27 HB3 -0.24 0.09 -0.03 -0.04 2.02 1.80 3bidA1 GLN 27 HG2 -0.10 -0.03 -0.25 -0.04 2.40 1.98 3bidA1 GLN 27 HG3 -0.09 0.00 -0.06 -0.04 2.39 2.20 3bidA1 GLN 27 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.86 3bidA1 GLN 27 HE22 -0.12 0.02 -0.05 -0.04 7.69 7.51 3bidA1 GLY 28 H -0.93 0.44 0.21 -0.55 8.43 7.61 3bidA1 GLY 28 HA2 -1.38 0.12 0.44 -0.51 4.01 2.68 3bidA1 GLY 28 HA3 -1.59 -0.19 0.47 -0.51 4.01 2.19 3bidA1 GLU 29 H -0.02 0.27 0.27 -0.55 8.60 8.58 3bidA1 GLU 29 HA -0.12 0.13 0.69 -0.75 4.29 4.24 3bidA1 GLU 29 HB2 -0.04 0.06 -0.18 -0.04 2.09 1.89 3bidA1 GLU 29 HB3 -0.18 0.01 -0.05 -0.04 1.99 1.72 3bidA1 GLU 29 HG2 -0.14 0.02 0.02 -0.04 2.34 2.20 3bidA1 GLU 29 HG3 -0.13 -0.18 0.16 -0.04 2.34 2.14 3bidA1 GLY 30 H -0.11 0.12 0.12 -0.55 8.43 8.02 3bidA1 GLY 30 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 3bidA1 GLY 30 HA3 -0.07 0.00 0.31 -0.51 4.01 3.75 3bidA1 TYR 31 H 0.17 0.28 0.34 -0.55 8.29 8.53 3bidA1 TYR 31 HA 0.06 0.17 0.92 -0.75 4.56 4.95 3bidA1 TYR 31 HB2 0.12 0.28 0.19 -0.04 3.06 3.62 3bidA1 TYR 31 HB3 0.08 -0.17 0.01 -0.04 2.98 2.86 3bidA1 TYR 31 HD2 0.09 0.07 0.00 -0.04 7.15 7.27 3bidA1 TYR 31 HE2 0.22 -0.05 -0.02 -0.04 6.85 6.97 3bidA1 THR 32 H 0.15 0.21 0.13 -0.55 8.28 8.23 3bidA1 THR 32 HA 0.14 0.19 0.62 -0.75 4.39 4.59 3bidA1 THR 32 HB 0.05 0.02 0.07 -0.04 4.32 4.43 3bidA1 THR 32 HG23 0.06 -0.00 0.01 -0.04 1.22 1.26 3bidA1 SER 33 H 0.19 0.13 -0.48 -0.55 8.46 7.75 3bidA1 SER 33 HA -0.03 0.16 0.55 -0.75 4.49 4.42 3bidA1 SER 33 HB2 0.01 0.32 0.07 -0.04 3.95 4.30 3bidA1 SER 33 HB3 0.02 -0.07 -0.13 -0.04 3.93 3.70 3bidA1 LYS 34 H -0.68 0.28 0.14 -0.55 8.42 7.61 3bidA1 LYS 34 HA -0.74 0.07 0.27 -0.75 4.32 3.17 3bidA1 LYS 34 HB2 -1.12 0.07 0.12 -0.04 1.87 0.90 3bidA1 LYS 34 HB3 -0.36 0.02 0.06 -0.04 1.79 1.48 3bidA1 LYS 34 HG2 -0.19 -0.02 -0.05 -0.04 1.46 1.16 3bidA1 LYS 34 HG3 -0.24 0.00 0.04 -0.04 1.46 1.23 3bidA1 LYS 34 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 3bidA1 LYS 34 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 3bidA1 LYS 34 HE2 -0.10 -0.03 -0.03 -0.04 2.99 2.78 3bidA1 LYS 34 HE3 -0.07 -0.01 -0.06 -0.04 2.99 2.81 3bidA1 GLN 35 H -0.19 0.05 -0.39 -0.55 8.47 7.40 3bidA1 GLN 35 HA -0.11 0.12 0.42 -0.75 4.36 4.03 3bidA1 GLN 35 HB2 -0.09 0.03 0.06 -0.04 2.15 2.12 3bidA1 GLN 35 HB3 -0.08 -0.04 0.04 -0.04 2.02 1.90 3bidA1 GLN 35 HG2 -0.07 0.04 -0.05 -0.04 2.40 2.29 3bidA1 GLN 35 HG3 -0.08 0.01 -0.26 -0.04 2.39 2.02 3bidA1 GLN 35 HE21 -0.05 0.03 -0.01 -0.04 6.97 6.89 3bidA1 GLN 35 HE22 -0.06 0.02 -0.02 -0.04 7.69 7.59 3bidA1 ASN 36 H -0.07 0.13 -0.13 -0.55 8.53 7.92 3bidA1 ASN 36 HA -0.01 0.09 0.43 -0.75 4.76 4.52 3bidA1 ASN 36 HB2 0.14 -0.01 0.08 -0.04 2.88 3.05 3bidA1 ASN 36 HB3 0.22 0.04 0.03 -0.04 2.79 3.05 3bidA1 ASN 36 HD21 0.00 0.05 -0.03 -0.04 7.03 7.02 3bidA1 ASN 36 HD22 0.01 0.02 -0.02 -0.04 7.74 7.71 3bidA1 CYS 37 H -0.22 0.36 -0.32 -0.55 8.50 7.78 3bidA1 CYS 37 HA -1.16 0.07 0.40 -0.75 4.58 3.13 3bidA1 CYS 37 HB2 -0.17 -0.02 -0.03 -0.04 2.97 2.71 3bidA1 CYS 37 HB3 -0.17 0.12 0.04 -0.04 2.97 2.93 3bidA1 GLN 38 H -0.17 0.45 -0.11 -0.55 8.47 8.09 3bidA1 GLN 38 HA -0.18 0.03 0.41 -0.75 4.36 3.87 3bidA1 GLN 38 HB2 -0.10 0.06 0.14 -0.04 2.15 2.21 3bidA1 GLN 38 HB3 -0.09 0.09 0.12 -0.04 2.02 2.10 3bidA1 GLN 38 HG2 -0.08 -0.01 -0.05 -0.04 2.40 2.22 3bidA1 GLN 38 HG3 -0.09 -0.02 0.06 -0.04 2.39 2.29 3bidA1 GLN 38 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 3bidA1 GLN 38 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.57 3bidA1 HIS 39 H -0.05 0.35 -0.32 -0.55 8.41 7.84 3bidA1 HIS 39 HA -0.13 0.05 0.41 -0.75 4.63 4.21 3bidA1 HIS 39 HB2 -0.09 0.04 0.09 -0.04 3.26 3.26 3bidA1 HIS 39 HB3 -0.09 0.11 0.11 -0.04 3.20 3.28 3bidA1 HIS 39 HD2 -0.02 0.00 -0.07 -0.04 6.97 6.84 3bidA1 HIS 39 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.66 3bidA1 ALA 40 H -0.21 0.37 -0.20 -0.55 8.40 7.82 3bidA1 ALA 40 HA -0.20 0.04 0.42 -0.75 4.34 3.85 3bidA1 ALA 40 HB3 -0.12 0.04 0.11 -0.04 1.41 1.40 3bidA1 VAL 41 H -0.44 0.41 -0.19 -0.55 8.24 7.48 3bidA1 VAL 41 HA -0.91 0.02 0.36 -0.75 4.13 2.85 3bidA1 VAL 41 HB -0.45 0.13 0.10 -0.04 2.12 1.86 3bidA1 VAL 41 HG13 -1.20 -0.01 -0.10 -0.04 0.97 -0.38 3bidA1 VAL 41 HG23 -0.71 0.04 -0.01 -0.04 0.95 0.24 3bidA1 ASP 42 H -0.31 0.44 -0.22 -0.55 8.40 7.75 3bidA1 ASP 42 HA -0.23 0.02 0.39 -0.75 4.63 4.06 3bidA1 ASP 42 HB2 -0.20 0.10 0.14 -0.04 2.71 2.71 3bidA1 ASP 42 HB3 -0.13 -0.03 0.01 -0.04 2.70 2.51 3bidA1 LEU 43 H -0.33 0.42 -0.25 -0.55 8.37 7.66 3bidA1 LEU 43 HA -0.17 0.04 0.44 -0.75 4.35 3.91 3bidA1 LEU 43 HB2 -0.25 0.12 0.18 -0.04 1.64 1.64 3bidA1 LEU 43 HB3 -0.15 -0.03 -0.01 -0.04 1.64 1.41 3bidA1 LEU 43 HG -0.53 0.06 0.04 -0.04 1.64 1.17 3bidA1 LEU 43 HD13 -0.26 -0.03 -0.04 -0.04 0.93 0.56 3bidA1 LEU 43 HD23 -0.12 -0.01 -0.00 -0.04 0.89 0.71 3bidA1 LEU 44 H -0.29 0.46 -0.12 -0.55 8.37 7.87 3bidA1 LEU 44 HA -0.10 0.03 0.40 -0.75 4.35 3.92 3bidA1 LEU 44 HB2 -0.46 0.09 0.18 -0.04 1.64 1.41 3bidA1 LEU 44 HB3 -0.13 -0.02 -0.05 -0.04 1.64 1.40 3bidA1 LEU 44 HG -0.18 0.03 0.01 -0.04 1.64 1.45 3bidA1 LEU 44 HD13 -0.56 -0.03 -0.10 -0.04 0.93 0.20 3bidA1 LEU 44 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 3bidA1 LYS 45 H -0.24 0.49 -0.13 -0.55 8.42 7.99 3bidA1 LYS 45 HA 0.01 0.09 0.50 -0.75 4.32 4.17 3bidA1 LYS 45 HB2 0.01 -0.04 0.11 -0.04 1.87 1.90 3bidA1 LYS 45 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 3bidA1 LYS 45 HG2 -0.23 0.17 0.23 -0.04 1.46 1.59 3bidA1 LYS 45 HG3 -0.10 0.02 -0.05 -0.04 1.46 1.30 3bidA1 LYS 45 HD2 -0.28 -0.04 -0.08 -0.04 1.69 1.25 3bidA1 LYS 45 HD3 -0.18 -0.09 -0.08 -0.04 1.68 1.30 3bidA1 LYS 45 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3bidA1 LYS 45 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 3bidA1 SER 46 H -0.10 0.27 -0.57 -0.55 8.46 7.51 3bidA1 SER 46 HA -0.04 0.03 0.56 -0.75 4.49 4.30 3bidA1 SER 46 HB2 -0.04 -0.12 0.14 -0.04 3.95 3.89 3bidA1 SER 46 HB3 -0.08 0.11 0.13 -0.04 3.93 4.05 3bidA1 THR 47 H -0.03 0.34 -0.51 -0.55 8.28 7.52 3bidA1 THR 47 HA -0.02 0.04 0.76 -0.75 4.39 4.42 3bidA1 THR 47 HB -0.00 -0.04 0.08 -0.04 4.32 4.32 3bidA1 THR 47 HG23 -0.03 0.03 0.03 -0.04 1.22 1.21 3bidA1 THR 48 H -0.00 0.08 0.20 -0.55 8.28 8.01 3bidA1 THR 48 HA 0.00 0.29 0.88 -0.75 4.39 4.80 3bidA1 THR 48 HB -0.00 0.15 -0.03 -0.04 4.32 4.40 3bidA1 THR 48 HG23 -0.00 -0.03 0.00 -0.04 1.22 1.15 3bidA1 ALA 49 H 0.01 0.17 0.15 -0.55 8.40 8.18 3bidA1 ALA 49 HA 0.01 0.15 0.39 -0.75 4.34 4.13 3bidA1 ALA 49 HB3 0.01 0.01 0.10 -0.04 1.41 1.48 3bidA1 ALA 50 H 0.00 -0.04 -0.42 -0.55 8.40 7.40 3bidA1 ALA 50 HA 0.00 0.10 0.42 -0.75 4.34 4.10 3bidA1 ALA 50 HB3 0.00 -0.01 0.02 -0.04 1.41 1.38 3bidA1 THR 51 H 0.00 0.40 -0.32 -0.55 8.28 7.82 3bidA1 THR 51 HA 0.00 0.02 0.42 -0.75 4.39 4.08 3bidA1 THR 51 HB 0.00 0.12 0.13 -0.04 4.32 4.53 3bidA1 THR 51 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 3bidA1 PRO 52 HA 0.01 0.06 0.47 -0.51 4.44 4.46 3bidA1 PRO 52 HB2 0.01 -0.03 -0.05 -0.04 2.28 2.16 3bidA1 PRO 52 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 3bidA1 PRO 52 HG2 0.01 -0.01 0.10 -0.04 2.03 2.08 3bidA1 PRO 52 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 3bidA1 PRO 52 HD2 0.00 0.00 0.26 -0.04 3.68 3.90 3bidA1 PRO 52 HD3 0.00 0.26 0.26 -0.04 3.65 4.13 3bidA1 VAL 53 H 0.01 0.17 0.12 -0.55 8.24 7.99 3bidA1 VAL 53 HA 0.01 0.16 0.85 -0.75 4.13 4.40 3bidA1 VAL 53 HB 0.01 -0.03 0.19 -0.04 2.12 2.25 3bidA1 VAL 53 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.79 3bidA1 VAL 53 HG23 0.01 0.06 -0.10 -0.04 0.95 0.87 3bidA1 LYS 54 H 0.01 0.21 0.04 -0.55 8.42 8.12 3bidA1 LYS 54 HA 0.01 0.16 0.90 -0.75 4.32 4.63 3bidA1 LYS 54 HB2 0.01 0.00 -0.04 -0.04 1.87 1.80 3bidA1 LYS 54 HB3 0.01 -0.00 0.12 -0.04 1.79 1.88 3bidA1 LYS 54 HG2 0.01 -0.03 -0.09 -0.04 1.46 1.31 3bidA1 LYS 54 HG3 0.01 0.04 -0.40 -0.04 1.46 1.06 3bidA1 LYS 54 HD2 0.01 0.00 -0.08 -0.04 1.69 1.58 3bidA1 LYS 54 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 3bidA1 LYS 54 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 3bidA1 LYS 54 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3bidA1 GLU 55 H 0.01 0.21 0.13 -0.55 8.60 8.39 3bidA1 GLU 55 HA 0.01 0.20 1.13 -0.75 4.29 4.88 3bidA1 GLU 55 HB2 0.01 0.06 -0.02 -0.04 2.09 2.10 3bidA1 GLU 55 HB3 0.01 -0.00 -0.08 -0.04 1.99 1.88 3bidA1 GLU 55 HG2 0.01 -0.02 0.12 -0.04 2.34 2.41 3bidA1 GLU 55 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 3bidA1 VAL 56 H 0.01 0.15 0.18 -0.55 8.24 8.03 3bidA1 VAL 56 HA 0.01 0.19 0.83 -0.75 4.13 4.40 3bidA1 VAL 56 HB 0.00 -0.01 0.07 -0.04 2.12 2.15 3bidA1 VAL 56 HG13 0.01 0.02 -0.06 -0.04 0.97 0.89 3bidA1 VAL 56 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 3bidA1 LEU 57 H 0.00 0.26 0.17 -0.55 8.37 8.26 3bidA1 LEU 57 HA 0.00 -0.00 0.43 -0.75 4.35 4.03 3bidA1 LEU 57 HB2 0.00 0.03 -0.00 -0.04 1.64 1.63 3bidA1 LEU 57 HB3 0.00 0.16 0.06 -0.04 1.64 1.83 3bidA1 LEU 57 HG 0.00 -0.06 -0.52 -0.04 1.64 1.03 3bidA1 LEU 57 HD13 0.00 0.01 -0.08 -0.04 0.93 0.83 3bidA1 LEU 57 HD23 0.00 -0.00 -0.13 -0.04 0.89 0.72 3bidA1 GLU 58 H 0.00 0.09 0.05 -0.55 8.60 8.20 3bidA1 GLU 58 HA 0.00 0.10 0.23 -0.75 4.29 3.87 3bidA1 GLU 58 HB2 0.00 0.02 0.08 -0.04 2.09 2.16 3bidA1 GLU 58 HB3 0.00 0.04 0.08 -0.04 1.99 2.06 3bidA1 GLU 58 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 3bidA1 GLU 58 HG3 0.00 -0.04 0.07 -0.04 2.34 2.32