============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 -10.054 0.488 0.583 -99.200 -91.000 PHE 14 1.000 -3.645 -2.828 -5.126 -99.200 -91.000 TYR 15 0.840 -4.808 0.004 -8.829 -99.200 -91.000 HIS 19 0.900 4.006 -0.864 -9.658 -99.200 -91.000 PHE 31 1.000 3.686 -2.866 2.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bddA1 THR 1 HA -0.01 -0.03 0.17 -0.75 4.39 3.76 1bddA1 THR 1 HB -0.01 -0.01 0.02 -0.04 4.32 4.27 1bddA1 THR 1 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1bddA1 ALA 2 H -0.02 0.20 0.04 -0.55 8.40 8.07 1bddA1 ALA 2 HA -0.02 -0.00 0.34 -0.75 4.34 3.90 1bddA1 ALA 2 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1bddA1 ASP 3 H -0.01 0.09 0.33 -0.55 8.40 8.26 1bddA1 ASP 3 HA -0.01 -0.04 0.38 -0.75 4.63 4.22 1bddA1 ASP 3 HB2 -0.02 0.13 -0.29 -0.04 2.71 2.49 1bddA1 ASP 3 HB3 -0.03 0.09 0.18 -0.04 2.70 2.90 1bddA1 ASN 4 H -0.01 0.07 0.03 -0.55 8.53 8.08 1bddA1 ASN 4 HA -0.05 0.21 0.89 -0.75 4.76 5.05 1bddA1 ASN 4 HB2 -0.03 0.09 -0.12 -0.04 2.88 2.78 1bddA1 ASN 4 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.78 1bddA1 ASN 4 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1bddA1 ASN 4 HD22 0.00 0.02 -0.03 -0.04 7.74 7.70 1bddA1 LYS 5 H 0.07 0.19 0.08 -0.55 8.42 8.20 1bddA1 LYS 5 HA 0.09 0.09 0.43 -0.75 4.32 4.17 1bddA1 LYS 5 HB2 0.06 0.17 -0.25 -0.04 1.87 1.81 1bddA1 LYS 5 HB3 0.12 0.03 0.05 -0.04 1.79 1.95 1bddA1 LYS 5 HG2 0.06 -0.02 0.12 -0.04 1.46 1.57 1bddA1 LYS 5 HG3 0.06 -0.11 0.09 -0.04 1.46 1.46 1bddA1 LYS 5 HD2 0.04 0.10 0.10 -0.04 1.69 1.89 1bddA1 LYS 5 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1bddA1 LYS 5 HE2 0.03 -0.03 0.02 -0.04 2.99 2.96 1bddA1 LYS 5 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 1bddA1 PHE 6 H 0.22 0.22 0.07 -0.55 8.34 8.29 1bddA1 PHE 6 HA -0.00 0.09 0.98 -0.75 4.62 4.93 1bddA1 PHE 6 HB2 -0.01 0.06 0.19 -0.04 3.15 3.35 1bddA1 PHE 6 HB3 -0.00 -0.06 0.06 -0.04 3.06 3.02 1bddA1 PHE 6 HD2 -0.04 -0.02 -0.31 -0.04 7.28 6.87 1bddA1 PHE 6 HE2 -0.07 0.11 0.03 -0.04 7.38 7.41 1bddA1 PHE 6 HZ -0.05 -0.23 -0.17 -0.04 7.32 6.83 1bddA1 ASN 7 H -0.03 0.07 0.17 -0.55 8.53 8.19 1bddA1 ASN 7 HA 0.04 0.14 0.64 -0.75 4.76 4.83 1bddA1 ASN 7 HB2 0.02 0.07 -0.12 -0.04 2.88 2.82 1bddA1 ASN 7 HB3 0.05 0.13 -0.01 -0.04 2.79 2.92 1bddA1 ASN 7 HD21 0.03 0.10 -0.08 -0.04 7.03 7.03 1bddA1 ASN 7 HD22 0.01 0.05 -0.06 -0.04 7.74 7.70 1bddA1 LYS 8 H -0.04 0.10 0.19 -0.55 8.42 8.12 1bddA1 LYS 8 HA -0.03 0.15 0.38 -0.75 4.32 4.06 1bddA1 LYS 8 HB2 -0.04 0.11 0.15 -0.04 1.87 2.05 1bddA1 LYS 8 HB3 -0.08 -0.02 0.22 -0.04 1.79 1.87 1bddA1 LYS 8 HG2 -0.14 -0.25 -0.21 -0.04 1.46 0.82 1bddA1 LYS 8 HG3 -0.07 0.09 -0.21 -0.04 1.46 1.24 1bddA1 LYS 8 HD2 -0.09 0.05 0.05 -0.04 1.69 1.66 1bddA1 LYS 8 HD3 -0.11 -0.07 -0.03 -0.04 1.68 1.42 1bddA1 LYS 8 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 1bddA1 LYS 8 HE3 -0.04 0.03 0.02 -0.04 2.99 2.96 1bddA1 GLU 9 H -0.10 -0.27 -0.82 -0.55 8.60 6.87 1bddA1 GLU 9 HA -0.02 0.11 0.31 -0.75 4.29 3.94 1bddA1 GLU 9 HB2 -0.07 -0.06 -0.47 -0.04 2.09 1.44 1bddA1 GLU 9 HB3 -0.06 -0.05 -0.11 -0.04 1.99 1.74 1bddA1 GLU 9 HG2 -0.02 0.06 0.28 -0.04 2.34 2.62 1bddA1 GLU 9 HG3 -0.03 0.02 0.13 -0.04 2.34 2.41 1bddA1 GLN 10 H -0.23 0.02 -0.02 -0.55 8.47 7.71 1bddA1 GLN 10 HA -0.15 0.09 0.24 -0.75 4.36 3.79 1bddA1 GLN 10 HB2 -0.74 -0.02 -0.00 -0.04 2.15 1.34 1bddA1 GLN 10 HB3 -0.74 0.11 -0.03 -0.04 2.02 1.31 1bddA1 GLN 10 HG2 -1.25 0.08 0.02 -0.04 2.40 1.21 1bddA1 GLN 10 HG3 -0.43 -0.01 0.04 -0.04 2.39 1.94 1bddA1 GLN 10 HE21 -0.31 0.08 0.08 -0.04 6.97 6.78 1bddA1 GLN 10 HE22 -0.19 -0.04 0.17 -0.04 7.69 7.59 1bddA1 GLN 11 H 0.00 -0.04 -0.49 -0.55 8.47 7.40 1bddA1 GLN 11 HA 0.17 0.12 0.36 -0.75 4.36 4.25 1bddA1 GLN 11 HB2 0.13 -0.13 0.09 -0.04 2.15 2.20 1bddA1 GLN 11 HB3 0.23 0.09 0.01 -0.04 2.02 2.31 1bddA1 GLN 11 HG2 0.13 -0.33 -0.29 -0.04 2.40 1.87 1bddA1 GLN 11 HG3 0.13 0.15 0.08 -0.04 2.39 2.71 1bddA1 GLN 11 HE21 0.13 0.04 0.07 -0.04 6.97 7.17 1bddA1 GLN 11 HE22 0.13 -0.00 0.04 -0.04 7.69 7.81 1bddA1 ASN 12 H 0.12 0.08 -0.06 -0.55 8.53 8.12 1bddA1 ASN 12 HA 0.25 0.08 0.32 -0.75 4.76 4.65 1bddA1 ASN 12 HB2 0.07 0.05 -0.04 -0.04 2.88 2.93 1bddA1 ASN 12 HB3 0.08 0.01 0.08 -0.04 2.79 2.92 1bddA1 ASN 12 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1bddA1 ASN 12 HD22 0.05 0.02 0.04 -0.04 7.74 7.80 1bddA1 ALA 13 H 0.05 0.57 -0.26 -0.55 8.40 8.22 1bddA1 ALA 13 HA 0.03 0.01 0.34 -0.75 4.34 3.96 1bddA1 ALA 13 HB3 -0.01 -0.06 -0.05 -0.04 1.41 1.25 1bddA1 PHE 14 H 0.12 0.55 -0.13 -0.55 8.34 8.32 1bddA1 PHE 14 HA -0.06 -0.08 0.34 -0.75 4.62 4.07 1bddA1 PHE 14 HB2 -0.10 -0.05 0.16 -0.04 3.15 3.12 1bddA1 PHE 14 HB3 -0.29 0.22 0.29 -0.04 3.06 3.24 1bddA1 PHE 14 HD2 -0.68 -0.03 -0.00 -0.04 7.28 6.52 1bddA1 PHE 14 HE2 -0.19 -0.01 -0.07 -0.04 7.38 7.07 1bddA1 PHE 14 HZ -0.06 0.01 -0.06 -0.04 7.32 7.16 1bddA1 TYR 15 H -0.28 0.39 -0.08 -0.55 8.29 7.77 1bddA1 TYR 15 HA -0.73 -0.02 0.24 -0.75 4.56 3.30 1bddA1 TYR 15 HB2 -0.03 0.10 0.02 -0.04 3.06 3.12 1bddA1 TYR 15 HB3 -0.06 -0.02 0.05 -0.04 2.98 2.90 1bddA1 TYR 15 HD2 -0.04 0.03 -0.05 -0.04 7.15 7.05 1bddA1 TYR 15 HE2 0.18 -0.05 -0.04 -0.04 6.85 6.90 1bddA1 GLU 16 H -0.00 0.34 -1.05 -0.55 8.60 7.35 1bddA1 GLU 16 HA 0.13 0.06 0.60 -0.75 4.29 4.32 1bddA1 GLU 16 HB2 0.05 0.20 0.22 -0.04 2.09 2.51 1bddA1 GLU 16 HB3 0.02 -0.15 0.17 -0.04 1.99 1.99 1bddA1 GLU 16 HG2 0.07 0.00 -0.02 -0.04 2.34 2.35 1bddA1 GLU 16 HG3 0.03 -0.07 -0.02 -0.04 2.34 2.24 1bddA1 ILE 17 H -0.01 0.51 0.21 -0.55 8.25 8.40 1bddA1 ILE 17 HA 0.03 -0.06 0.38 -0.75 4.18 3.78 1bddA1 ILE 17 HB 0.13 0.02 -0.10 -0.04 1.89 1.90 1bddA1 ILE 17 HG12 -0.02 -0.05 0.04 -0.04 1.49 1.42 1bddA1 ILE 17 HG13 0.02 0.35 0.11 -0.04 1.21 1.65 1bddA1 ILE 17 HG23 -0.08 -0.02 0.07 -0.04 0.93 0.85 1bddA1 ILE 17 HD13 0.02 -0.05 -0.07 -0.04 0.88 0.74 1bddA1 LEU 18 H -0.20 0.35 -1.03 -0.55 8.37 6.95 1bddA1 LEU 18 HA -0.11 -0.01 0.41 -0.75 4.35 3.89 1bddA1 LEU 18 HB2 -0.53 0.16 -0.08 -0.04 1.64 1.16 1bddA1 LEU 18 HB3 -0.42 -0.03 0.15 -0.04 1.64 1.30 1bddA1 LEU 18 HG -0.35 -0.04 -0.09 -0.04 1.64 1.12 1bddA1 LEU 18 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 1bddA1 LEU 18 HD23 0.01 0.06 -0.18 -0.04 0.89 0.73 1bddA1 HIS 19 H -0.02 0.06 -0.80 -0.55 8.41 7.11 1bddA1 HIS 19 HA 0.00 0.12 0.69 -0.75 4.63 4.69 1bddA1 HIS 19 HB2 -0.00 0.14 0.03 -0.04 3.26 3.39 1bddA1 HIS 19 HB3 -0.00 -0.10 0.04 -0.04 3.20 3.09 1bddA1 HIS 19 HD2 -0.02 0.05 0.09 -0.04 6.97 7.05 1bddA1 HIS 19 HE1 -0.01 -0.11 0.05 -0.04 7.75 7.64 1bddA1 LEU 20 H 0.08 0.06 0.05 -0.55 8.37 8.01 1bddA1 LEU 20 HA 0.06 0.03 0.30 -0.75 4.35 3.98 1bddA1 LEU 20 HB2 0.08 0.05 0.17 -0.04 1.64 1.91 1bddA1 LEU 20 HB3 0.07 -0.06 0.07 -0.04 1.64 1.67 1bddA1 LEU 20 HG 0.07 0.02 0.12 -0.04 1.64 1.80 1bddA1 LEU 20 HD13 0.12 0.01 0.02 -0.04 0.93 1.03 1bddA1 LEU 20 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.87 1bddA1 PRO 21 HA 0.04 0.08 0.30 -0.51 4.44 4.35 1bddA1 PRO 21 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 1bddA1 PRO 21 HB3 0.02 0.00 0.16 -0.04 2.02 2.17 1bddA1 PRO 21 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 1bddA1 PRO 21 HG3 0.02 0.01 0.08 -0.04 2.03 2.11 1bddA1 PRO 21 HD2 0.04 -0.02 0.13 -0.04 3.68 3.79 1bddA1 PRO 21 HD3 0.06 0.16 -0.01 -0.04 3.65 3.82 1bddA1 ASN 22 H 0.03 -0.05 -0.59 -0.55 8.53 7.37 1bddA1 ASN 22 HA 0.02 0.18 0.78 -0.75 4.76 4.98 1bddA1 ASN 22 HB2 0.03 -0.18 0.01 -0.04 2.88 2.70 1bddA1 ASN 22 HB3 0.02 0.29 0.06 -0.04 2.79 3.12 1bddA1 ASN 22 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 1bddA1 ASN 22 HD22 0.01 -0.02 0.10 -0.04 7.74 7.79 1bddA1 LEU 23 H 0.03 0.24 -0.03 -0.55 8.37 8.06 1bddA1 LEU 23 HA 0.01 0.21 0.93 -0.75 4.35 4.75 1bddA1 LEU 23 HB2 0.03 0.02 -0.07 -0.04 1.64 1.58 1bddA1 LEU 23 HB3 0.02 -0.09 0.13 -0.04 1.64 1.65 1bddA1 LEU 23 HG 0.07 -0.00 -0.16 -0.04 1.64 1.50 1bddA1 LEU 23 HD13 0.03 0.07 -0.37 -0.04 0.93 0.62 1bddA1 LEU 23 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.85 1bddA1 ASN 24 H -0.01 0.09 0.16 -0.55 8.53 8.24 1bddA1 ASN 24 HA -0.01 0.24 0.62 -0.75 4.76 4.85 1bddA1 ASN 24 HB2 -0.02 -0.18 0.10 -0.04 2.88 2.74 1bddA1 ASN 24 HB3 -0.01 0.15 0.11 -0.04 2.79 2.99 1bddA1 ASN 24 HD21 -0.01 0.13 0.10 -0.04 7.03 7.20 1bddA1 ASN 24 HD22 -0.01 0.04 0.08 -0.04 7.74 7.81 1bddA1 GLU 25 H -0.03 0.22 0.16 -0.55 8.60 8.40 1bddA1 GLU 25 HA -0.08 0.12 0.51 -0.75 4.29 4.09 1bddA1 GLU 25 HB2 -0.03 0.03 0.11 -0.04 2.09 2.17 1bddA1 GLU 25 HB3 -0.04 0.02 0.00 -0.04 1.99 1.93 1bddA1 GLU 25 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.21 1bddA1 GLU 25 HG3 -0.02 0.10 -0.13 -0.04 2.34 2.25 1bddA1 GLU 26 H -0.05 0.07 -0.17 -0.55 8.60 7.90 1bddA1 GLU 26 HA -0.06 0.12 0.33 -0.75 4.29 3.92 1bddA1 GLU 26 HB2 -0.03 0.03 0.10 -0.04 2.09 2.14 1bddA1 GLU 26 HB3 -0.05 -0.10 0.09 -0.04 1.99 1.89 1bddA1 GLU 26 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.27 1bddA1 GLU 26 HG3 -0.03 0.03 -0.01 -0.04 2.34 2.29 1bddA1 GLN 27 H -0.08 0.08 -0.20 -0.55 8.47 7.71 1bddA1 GLN 27 HA -0.12 0.10 0.36 -0.75 4.36 3.95 1bddA1 GLN 27 HB2 -0.06 0.01 0.08 -0.04 2.15 2.14 1bddA1 GLN 27 HB3 -0.09 0.02 0.09 -0.04 2.02 2.00 1bddA1 GLN 27 HG2 -0.01 0.05 -0.04 -0.04 2.40 2.36 1bddA1 GLN 27 HG3 -0.10 -0.03 -0.13 -0.04 2.39 2.09 1bddA1 GLN 27 HE21 0.03 0.03 -0.00 -0.04 6.97 6.98 1bddA1 GLN 27 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1bddA1 ARG 28 H -0.23 0.31 -0.15 -0.55 8.46 7.84 1bddA1 ARG 28 HA -1.92 0.01 0.41 -0.75 4.34 2.08 1bddA1 ARG 28 HB2 -0.05 0.00 0.04 -0.04 1.90 1.85 1bddA1 ARG 28 HB3 -0.15 0.27 0.12 -0.04 1.80 2.00 1bddA1 ARG 28 HG2 -0.11 -0.08 -0.10 -0.04 1.67 1.34 1bddA1 ARG 28 HG3 -0.03 -0.10 -0.35 -0.04 1.67 1.15 1bddA1 ARG 28 HD2 0.17 0.06 0.03 -0.04 3.22 3.44 1bddA1 ARG 28 HD3 0.03 0.07 -0.12 -0.04 3.22 3.15 1bddA1 ASN 29 H -0.22 0.42 0.00 -0.55 8.53 8.19 1bddA1 ASN 29 HA -0.08 -0.06 0.29 -0.75 4.76 4.15 1bddA1 ASN 29 HB2 -0.07 -0.10 0.09 -0.04 2.88 2.76 1bddA1 ASN 29 HB3 -0.09 0.13 0.00 -0.04 2.79 2.80 1bddA1 ASN 29 HD21 -0.03 0.00 -0.07 -0.04 7.03 6.89 1bddA1 ASN 29 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1bddA1 GLY 30 H -0.30 0.15 -1.32 -0.55 8.43 6.41 1bddA1 GLY 30 HA2 -0.07 -0.03 0.36 -0.51 4.01 3.77 1bddA1 GLY 30 HA3 -0.14 0.10 0.35 -0.51 4.01 3.80 1bddA1 PHE 31 H -0.46 0.40 0.11 -0.55 8.34 7.84 1bddA1 PHE 31 HA 0.01 0.02 0.37 -0.75 4.62 4.27 1bddA1 PHE 31 HB2 0.02 -0.07 -0.08 -0.04 3.15 2.97 1bddA1 PHE 31 HB3 0.01 -0.01 0.09 -0.04 3.06 3.11 1bddA1 PHE 31 HD2 0.02 -0.10 0.01 -0.04 7.28 7.17 1bddA1 PHE 31 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 1bddA1 PHE 31 HZ 0.01 0.02 0.02 -0.04 7.32 7.33 1bddA1 ILE 32 H 0.45 0.39 -0.17 -0.55 8.25 8.37 1bddA1 ILE 32 HA 0.17 -0.07 0.40 -0.75 4.18 3.92 1bddA1 ILE 32 HB 0.19 -0.03 -0.00 -0.04 1.89 2.01 1bddA1 ILE 32 HG12 0.16 0.19 -0.07 -0.04 1.49 1.73 1bddA1 ILE 32 HG13 0.08 0.25 -0.05 -0.04 1.21 1.45 1bddA1 ILE 32 HG23 0.35 -0.01 -0.05 -0.04 0.93 1.18 1bddA1 ILE 32 HD13 0.15 -0.00 -0.15 -0.04 0.88 0.84 1bddA1 GLN 33 H 0.04 0.50 -0.54 -0.55 8.47 7.92 1bddA1 GLN 33 HA 0.02 -0.08 0.38 -0.75 4.36 3.92 1bddA1 GLN 33 HB2 -0.01 0.09 0.12 -0.04 2.15 2.30 1bddA1 GLN 33 HB3 0.00 0.14 0.16 -0.04 2.02 2.29 1bddA1 GLN 33 HG2 0.00 -0.04 -0.11 -0.04 2.40 2.21 1bddA1 GLN 33 HG3 -0.00 -0.06 0.11 -0.04 2.39 2.39 1bddA1 GLN 33 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1bddA1 GLN 33 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1bddA1 SER 34 H 0.06 0.58 -0.54 -0.55 8.46 8.01 1bddA1 SER 34 HA 0.02 0.04 0.58 -0.75 4.49 4.36 1bddA1 SER 34 HB2 0.05 0.07 0.13 -0.04 3.95 4.15 1bddA1 SER 34 HB3 0.06 -0.05 -0.00 -0.04 3.93 3.90 1bddA1 LEU 35 H 0.06 0.16 -0.02 -0.55 8.37 8.03 1bddA1 LEU 35 HA 0.06 -0.09 0.34 -0.75 4.35 3.90 1bddA1 LEU 35 HB2 0.07 -0.08 0.13 -0.04 1.64 1.72 1bddA1 LEU 35 HB3 0.02 0.13 0.23 -0.04 1.64 1.98 1bddA1 LEU 35 HG 0.06 -0.08 -0.04 -0.04 1.64 1.54 1bddA1 LEU 35 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1bddA1 LEU 35 HD23 -0.46 0.02 -0.28 -0.04 0.89 0.13 1bddA1 LYS 36 H -0.04 0.47 -0.14 -0.55 8.42 8.16 1bddA1 LYS 36 HA -0.15 0.03 0.40 -0.75 4.32 3.85 1bddA1 LYS 36 HB2 -0.06 0.02 -0.07 -0.04 1.87 1.72 1bddA1 LYS 36 HB3 -0.12 -0.05 0.03 -0.04 1.79 1.61 1bddA1 LYS 36 HG2 -0.02 0.06 0.08 -0.04 1.46 1.54 1bddA1 LYS 36 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1bddA1 LYS 36 HD2 -0.05 -0.11 -0.02 -0.04 1.69 1.46 1bddA1 LYS 36 HD3 0.03 -0.00 -0.36 -0.04 1.68 1.31 1bddA1 LYS 36 HE2 0.05 -0.00 -0.07 -0.04 2.99 2.93 1bddA1 LYS 36 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1bddA1 ASP 37 H -0.02 0.37 -0.13 -0.55 8.40 8.07 1bddA1 ASP 37 HA -0.03 -0.01 0.41 -0.75 4.63 4.25 1bddA1 ASP 37 HB2 -0.01 0.05 0.19 -0.04 2.71 2.89 1bddA1 ASP 37 HB3 -0.01 -0.02 0.15 -0.04 2.70 2.79 1bddA1 ASP 38 H -0.01 0.51 -0.43 -0.55 8.40 7.92 1bddA1 ASP 38 HA -0.03 0.17 0.79 -0.75 4.63 4.81 1bddA1 ASP 38 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 1bddA1 ASP 38 HB3 0.01 -0.23 0.20 -0.04 2.70 2.63 1bddA1 PRO 39 HA 0.09 -0.00 0.57 -0.51 4.44 4.59 1bddA1 PRO 39 HB2 -0.62 -0.08 0.24 -0.04 2.28 1.78 1bddA1 PRO 39 HB3 -0.38 -0.04 0.17 -0.04 2.02 1.73 1bddA1 PRO 39 HG2 -0.22 -0.03 0.08 -0.04 2.03 1.81 1bddA1 PRO 39 HG3 -0.20 0.08 0.12 -0.04 2.03 1.99 1bddA1 PRO 39 HD2 -0.09 0.03 0.07 -0.04 3.68 3.65 1bddA1 PRO 39 HD3 -0.08 0.40 -0.37 -0.04 3.65 3.56 1bddA1 SER 40 H 0.06 0.68 -0.66 -0.55 8.46 7.99 1bddA1 SER 40 HA 0.12 0.20 0.72 -0.75 4.49 4.78 1bddA1 SER 40 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 1bddA1 SER 40 HB3 0.03 0.07 -0.01 -0.04 3.93 3.97 1bddA1 GLN 41 H 0.07 0.28 0.10 -0.55 8.47 8.37 1bddA1 GLN 41 HA 0.01 0.19 0.82 -0.75 4.36 4.64 1bddA1 GLN 41 HB2 0.02 0.09 0.09 -0.04 2.15 2.31 1bddA1 GLN 41 HB3 0.00 -0.08 0.20 -0.04 2.02 2.10 1bddA1 GLN 41 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 1bddA1 GLN 41 HG3 0.03 0.00 -0.29 -0.04 2.39 2.09 1bddA1 GLN 41 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 1bddA1 GLN 41 HE22 0.01 0.04 -0.00 -0.04 7.69 7.70 1bddA1 SER 42 H 0.16 0.26 -0.49 -0.55 8.46 7.83 1bddA1 SER 42 HA 0.05 0.10 0.28 -0.75 4.49 4.16 1bddA1 SER 42 HB2 0.09 0.02 -0.00 -0.04 3.95 4.01 1bddA1 SER 42 HB3 0.30 0.16 0.08 -0.04 3.93 4.42 1bddA1 ALA 43 H -0.18 0.14 -0.45 -0.55 8.40 7.37 1bddA1 ALA 43 HA -0.14 0.04 0.34 -0.75 4.34 3.82 1bddA1 ALA 43 HB3 -0.17 0.03 0.01 -0.04 1.41 1.23 1bddA1 ASN 44 H -0.06 0.14 -0.14 -0.55 8.53 7.92 1bddA1 ASN 44 HA -0.05 0.04 0.35 -0.75 4.76 4.34 1bddA1 ASN 44 HB2 -0.03 -0.01 0.12 -0.04 2.88 2.93 1bddA1 ASN 44 HB3 -0.02 0.16 0.18 -0.04 2.79 3.06 1bddA1 ASN 44 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 1bddA1 ASN 44 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 1bddA1 LEU 45 H -0.04 0.41 -0.24 -0.55 8.37 7.95 1bddA1 LEU 45 HA -0.06 0.03 0.37 -0.75 4.35 3.94 1bddA1 LEU 45 HB2 -0.06 0.02 -0.13 -0.04 1.64 1.44 1bddA1 LEU 45 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 1bddA1 LEU 45 HG -0.00 0.10 0.04 -0.04 1.64 1.74 1bddA1 LEU 45 HD13 0.08 -0.00 -0.14 -0.04 0.93 0.83 1bddA1 LEU 45 HD23 0.02 0.00 -0.04 -0.04 0.89 0.84 1bddA1 LEU 46 H -0.11 0.42 -0.32 -0.55 8.37 7.81 1bddA1 LEU 46 HA -0.30 -0.04 0.36 -0.75 4.35 3.61 1bddA1 LEU 46 HB2 -0.09 -0.08 0.05 -0.04 1.64 1.48 1bddA1 LEU 46 HB3 -0.10 0.13 0.21 -0.04 1.64 1.84 1bddA1 LEU 46 HG -0.09 0.06 -0.11 -0.04 1.64 1.46 1bddA1 LEU 46 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.65 1bddA1 LEU 46 HD23 -0.07 -0.04 -0.08 -0.04 0.89 0.65 1bddA1 ALA 47 H -0.11 0.42 -0.31 -0.55 8.40 7.85 1bddA1 ALA 47 HA -0.08 -0.02 0.37 -0.75 4.34 3.86 1bddA1 ALA 47 HB3 -0.06 0.01 0.09 -0.04 1.41 1.41 1bddA1 GLU 48 H -0.12 0.40 -0.12 -0.55 8.60 8.20 1bddA1 GLU 48 HA -0.05 0.01 0.39 -0.75 4.29 3.88 1bddA1 GLU 48 HB2 -0.06 0.01 0.20 -0.04 2.09 2.19 1bddA1 GLU 48 HB3 -0.07 -0.00 0.03 -0.04 1.99 1.90 1bddA1 GLU 48 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 1bddA1 GLU 48 HG3 0.02 -0.02 0.11 -0.04 2.34 2.40 1bddA1 ALA 49 H -0.39 0.51 -0.31 -0.55 8.40 7.66 1bddA1 ALA 49 HA -0.08 0.04 0.53 -0.75 4.34 4.08 1bddA1 ALA 49 HB3 -0.78 0.00 0.14 -0.04 1.41 0.73 1bddA1 LYS 50 H -0.15 0.48 0.14 -0.55 8.42 8.34 1bddA1 LYS 50 HA -0.02 -0.02 0.39 -0.75 4.32 3.92 1bddA1 LYS 50 HB2 -0.04 0.10 0.03 -0.04 1.87 1.91 1bddA1 LYS 50 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.81 1bddA1 LYS 50 HG2 -0.10 0.30 0.19 -0.04 1.46 1.81 1bddA1 LYS 50 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 1bddA1 LYS 50 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1bddA1 LYS 50 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.67 1bddA1 LYS 50 HE2 -0.07 -0.07 0.06 -0.04 2.99 2.87 1bddA1 LYS 50 HE3 -0.08 0.02 0.08 -0.04 2.99 2.96 1bddA1 LYS 51 H -0.05 0.28 -0.95 -0.55 8.42 7.14 1bddA1 LYS 51 HA -0.01 0.02 0.52 -0.75 4.32 4.10 1bddA1 LYS 51 HB2 -0.03 0.18 0.11 -0.04 1.87 2.10 1bddA1 LYS 51 HB3 0.00 0.09 0.07 -0.04 1.79 1.90 1bddA1 LYS 51 HG2 0.00 -0.03 0.01 -0.04 1.46 1.41 1bddA1 LYS 51 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1bddA1 LYS 51 HD2 0.00 0.01 -0.01 -0.04 1.69 1.64 1bddA1 LYS 51 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1bddA1 LYS 51 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.89 1bddA1 LYS 51 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1bddA1 LEU 52 H 0.02 0.49 0.16 -0.55 8.37 8.50 1bddA1 LEU 52 HA 0.04 0.00 0.45 -0.75 4.35 4.09 1bddA1 LEU 52 HB2 0.10 -0.06 0.14 -0.04 1.64 1.78 1bddA1 LEU 52 HB3 0.14 0.13 0.30 -0.04 1.64 2.17 1bddA1 LEU 52 HG 0.08 -0.01 -0.14 -0.04 1.64 1.53 1bddA1 LEU 52 HD13 0.14 -0.03 -0.03 -0.04 0.93 0.97 1bddA1 LEU 52 HD23 0.18 -0.01 -0.17 -0.04 0.89 0.84 1bddA1 ASN 53 H 0.03 0.46 -0.56 -0.55 8.53 7.92 1bddA1 ASN 53 HA 0.04 0.11 0.45 -0.75 4.76 4.61 1bddA1 ASN 53 HB2 0.05 -0.03 -0.06 -0.04 2.88 2.80 1bddA1 ASN 53 HB3 0.02 0.02 0.15 -0.04 2.79 2.93 1bddA1 ASN 53 HD21 0.02 -0.00 -0.04 -0.04 7.03 6.97 1bddA1 ASN 53 HD22 0.02 -0.00 -0.07 -0.04 7.74 7.65 1bddA1 ASP 54 H 0.01 0.63 0.14 -0.55 8.40 8.63 1bddA1 ASP 54 HA 0.01 -0.04 0.35 -0.75 4.63 4.20 1bddA1 ASP 54 HB2 0.00 0.11 0.23 -0.04 2.71 3.00 1bddA1 ASP 54 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 1bddA1 ALA 55 H 0.02 0.30 -0.69 -0.55 8.40 7.48 1bddA1 ALA 55 HA 0.01 0.02 0.54 -0.75 4.34 4.15 1bddA1 ALA 55 HB3 0.01 0.05 0.06 -0.04 1.41 1.49 1bddA1 GLN 56 H 0.02 0.30 -0.03 -0.55 8.47 8.21 1bddA1 GLN 56 HA 0.01 0.10 0.67 -0.75 4.36 4.39 1bddA1 GLN 56 HB2 0.02 0.17 0.22 -0.04 2.15 2.52 1bddA1 GLN 56 HB3 0.02 0.01 0.18 -0.04 2.02 2.18 1bddA1 GLN 56 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 1bddA1 GLN 56 HG3 0.02 -0.09 0.06 -0.04 2.39 2.33 1bddA1 GLN 56 HE21 0.01 0.02 0.03 -0.04 6.97 6.98 1bddA1 GLN 56 HE22 0.01 -0.09 0.03 -0.04 7.69 7.59 1bddA1 ALA 57 H 0.01 0.23 -0.62 -0.55 8.40 7.47 1bddA1 ALA 57 HA 0.02 -0.02 0.53 -0.75 4.34 4.12 1bddA1 ALA 57 HB3 0.01 -0.05 -0.13 -0.04 1.41 1.20 1bddA1 PRO 58 HA 0.01 0.03 0.36 -0.51 4.44 4.33 1bddA1 PRO 58 HB2 0.01 -0.04 -0.07 -0.04 2.28 2.13 1bddA1 PRO 58 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1bddA1 PRO 58 HG2 0.01 0.07 0.07 -0.04 2.03 2.13 1bddA1 PRO 58 HG3 0.01 -0.01 0.09 -0.04 2.03 2.07 1bddA1 PRO 58 HD2 0.01 0.24 -0.09 -0.04 3.68 3.79 1bddA1 PRO 58 HD3 0.01 0.09 0.12 -0.04 3.65 3.84 1bddA1 LYS 59 H 0.00 0.06 0.07 -0.55 8.42 8.01 1bddA1 LYS 59 HA 0.01 0.24 0.53 -0.75 4.32 4.34 1bddA1 LYS 59 HB2 0.00 -0.01 0.23 -0.04 1.87 2.05 1bddA1 LYS 59 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 1bddA1 LYS 59 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1bddA1 LYS 59 HG3 0.00 -0.02 0.06 -0.04 1.46 1.47 1bddA1 LYS 59 HD2 0.00 0.01 0.05 -0.04 1.69 1.72 1bddA1 LYS 59 HD3 0.00 -0.02 0.10 -0.04 1.68 1.73 1bddA1 LYS 59 HE2 0.00 0.00 0.02 -0.04 2.99 2.98 1bddA1 LYS 59 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1bddA1 ALA 60 H 0.01 0.46 -0.93 -0.55 8.40 7.38 1bddA1 ALA 60 HA 0.00 0.18 0.62 -0.75 4.34 4.39 1bddA1 ALA 60 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36