============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 6 0.900 -28.514 92.797 34.258 -99.200 -91.000 PHE 11 1.000 -29.490 93.629 47.521 -99.200 -91.000 TYR 12 0.840 -23.287 87.811 49.380 -99.200 -91.000 TYR 34 0.840 -44.372 102.273 42.390 -99.200 -91.000 PHE 45 1.000 -42.729 90.269 42.561 -99.200 -91.000 HIS 46 0.900 -44.834 83.003 40.196 -99.200 -91.000 PHE 48 1.000 -39.722 75.694 45.664 -99.200 -91.000 TYR 51 0.840 -37.819 77.407 54.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iwbB1 LYS 2 HA 0.01 -0.05 0.11 -0.75 4.32 3.64 3iwbB1 LYS 2 HB2 0.01 -0.01 0.03 -0.04 1.87 1.86 3iwbB1 LYS 2 HB3 0.01 -0.02 0.15 -0.04 1.79 1.88 3iwbB1 LYS 2 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 3iwbB1 LYS 2 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3iwbB1 LYS 2 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 3iwbB1 LYS 2 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 3iwbB1 LYS 2 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 3iwbB1 LYS 2 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 3iwbB1 SER 3 H 0.01 0.43 0.10 -0.55 8.46 8.45 3iwbB1 SER 3 HA 0.01 0.03 0.57 -0.75 4.49 4.34 3iwbB1 SER 3 HB2 0.01 -0.09 0.14 -0.04 3.95 3.97 3iwbB1 SER 3 HB3 0.01 0.08 -0.16 -0.04 3.93 3.82 3iwbB1 LEU 4 H 0.01 0.12 0.14 -0.55 8.37 8.09 3iwbB1 LEU 4 HA 0.00 0.08 0.41 -0.75 4.35 4.09 3iwbB1 LEU 4 HB2 0.01 -0.03 0.11 -0.04 1.64 1.68 3iwbB1 LEU 4 HB3 0.00 0.02 0.06 -0.04 1.64 1.68 3iwbB1 LEU 4 HG 0.00 -0.03 0.10 -0.04 1.64 1.67 3iwbB1 LEU 4 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 3iwbB1 LEU 4 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 3iwbB1 GLY 5 H 0.01 0.08 -0.18 -0.55 8.43 7.79 3iwbB1 GLY 5 HA2 0.01 0.23 0.82 -0.51 4.01 4.56 3iwbB1 GLY 5 HA3 0.01 -0.01 0.21 -0.51 4.01 3.70 3iwbB1 ARG 6 H 0.02 0.24 0.13 -0.55 8.46 8.30 3iwbB1 ARG 6 HA 0.05 0.15 0.87 -0.75 4.34 4.65 3iwbB1 ARG 6 HB2 0.03 -0.00 0.10 -0.04 1.90 1.99 3iwbB1 ARG 6 HB3 0.03 0.01 0.00 -0.04 1.80 1.81 3iwbB1 ARG 6 HG2 0.02 0.11 -0.33 -0.04 1.67 1.42 3iwbB1 ARG 6 HG3 0.02 0.01 -0.11 -0.04 1.67 1.54 3iwbB1 ARG 6 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 3iwbB1 ARG 6 HD3 0.02 0.04 -0.06 -0.04 3.22 3.18 3iwbB1 HIS 7 H 0.11 0.23 0.08 -0.55 8.41 8.29 3iwbB1 HIS 7 HA -0.00 0.16 0.96 -0.75 4.63 5.00 3iwbB1 HIS 7 HB2 -0.01 0.00 -0.18 -0.04 3.26 3.03 3iwbB1 HIS 7 HB3 -0.00 -0.00 0.05 -0.04 3.20 3.20 3iwbB1 HIS 7 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.83 3iwbB1 HIS 7 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.61 3iwbB1 LEU 8 H 0.23 0.22 0.13 -0.55 8.37 8.40 3iwbB1 LEU 8 HA 0.00 0.16 0.85 -0.75 4.35 4.61 3iwbB1 LEU 8 HB2 0.07 -0.01 0.08 -0.04 1.64 1.74 3iwbB1 LEU 8 HB3 0.05 0.03 -0.05 -0.04 1.64 1.62 3iwbB1 LEU 8 HG 0.06 -0.00 -0.10 -0.04 1.64 1.56 3iwbB1 LEU 8 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 3iwbB1 LEU 8 HD23 0.03 0.02 -0.16 -0.04 0.89 0.75 3iwbB1 VAL 9 H -0.08 0.25 0.12 -0.55 8.24 7.97 3iwbB1 VAL 9 HA -0.03 0.12 0.76 -0.75 4.13 4.24 3iwbB1 VAL 9 HB -0.10 -0.00 0.16 -0.04 2.12 2.14 3iwbB1 VAL 9 HG13 -0.05 -0.00 -0.09 -0.04 0.97 0.79 3iwbB1 VAL 9 HG23 -0.38 0.02 -0.11 -0.04 0.95 0.43 3iwbB1 ALA 10 H -0.03 0.22 0.08 -0.55 8.40 8.13 3iwbB1 ALA 10 HA 0.03 0.20 1.10 -0.75 4.34 4.91 3iwbB1 ALA 10 HB3 0.09 0.02 -0.14 -0.04 1.41 1.33 3iwbB1 GLU 11 H 0.03 0.23 0.12 -0.55 8.60 8.43 3iwbB1 GLU 11 HA -0.15 0.15 0.82 -0.75 4.29 4.35 3iwbB1 GLU 11 HB2 -0.10 -0.00 0.16 -0.04 2.09 2.10 3iwbB1 GLU 11 HB3 -0.57 0.02 -0.02 -0.04 1.99 1.38 3iwbB1 GLU 11 HG2 -0.00 -0.02 -0.12 -0.04 2.34 2.16 3iwbB1 GLU 11 HG3 0.08 0.01 -0.02 -0.04 2.34 2.37 3iwbB1 PHE 12 H -0.05 0.23 0.09 -0.55 8.34 8.06 3iwbB1 PHE 12 HA -0.17 0.16 0.82 -0.75 4.62 4.67 3iwbB1 PHE 12 HB2 -0.10 -0.00 0.11 -0.04 3.15 3.12 3iwbB1 PHE 12 HB3 -0.06 -0.01 -0.09 -0.04 3.06 2.86 3iwbB1 PHE 12 HD2 -0.06 -0.06 -0.38 -0.04 7.28 6.74 3iwbB1 PHE 12 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 3iwbB1 PHE 12 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 3iwbB1 TYR 13 H 0.03 0.24 0.12 -0.55 8.29 8.12 3iwbB1 TYR 13 HA 0.06 0.18 0.95 -0.75 4.56 4.99 3iwbB1 TYR 13 HB2 0.00 0.04 -0.01 -0.04 3.06 3.05 3iwbB1 TYR 13 HB3 0.02 -0.02 0.03 -0.04 2.98 2.97 3iwbB1 TYR 13 HD2 0.02 0.01 -0.05 -0.04 7.15 7.10 3iwbB1 TYR 13 HE2 0.03 0.02 -0.05 -0.04 6.85 6.81 3iwbB1 GLU 14 H 0.16 0.14 0.14 -0.55 8.60 8.49 3iwbB1 GLU 14 HA 0.06 0.03 0.35 -0.75 4.29 3.97 3iwbB1 GLU 14 HB2 0.05 0.14 -0.07 -0.04 2.09 2.16 3iwbB1 GLU 14 HB3 0.03 0.01 0.18 -0.04 1.99 2.17 3iwbB1 GLU 14 HG2 0.03 0.02 0.05 -0.04 2.34 2.40 3iwbB1 GLU 14 HG3 0.07 -0.10 -0.09 -0.04 2.34 2.19 3iwbB1 CYS 15 H 0.07 0.00 -0.27 -0.55 8.50 7.76 3iwbB1 CYS 15 HA 0.04 0.16 0.41 -0.75 4.58 4.44 3iwbB1 CYS 15 HB2 0.07 -0.02 -0.15 -0.04 2.97 2.83 3iwbB1 CYS 15 HB3 0.08 -0.04 0.01 -0.04 2.97 2.97 3iwbB1 ASP 16 H 0.03 0.16 0.10 -0.55 8.40 8.15 3iwbB1 ASP 16 HA 0.01 0.14 0.56 -0.75 4.63 4.59 3iwbB1 ASP 16 HB2 0.02 0.13 0.14 -0.04 2.71 2.96 3iwbB1 ASP 16 HB3 0.02 -0.04 0.22 -0.04 2.70 2.86 3iwbB1 ARG 17 H 0.01 0.26 0.16 -0.55 8.46 8.34 3iwbB1 ARG 17 HA 0.01 0.07 0.26 -0.75 4.34 3.92 3iwbB1 ARG 17 HB2 -0.02 0.00 0.05 -0.04 1.90 1.89 3iwbB1 ARG 17 HB3 -0.04 0.04 0.04 -0.04 1.80 1.79 3iwbB1 ARG 17 HG2 -0.00 0.00 -0.03 -0.04 1.67 1.60 3iwbB1 ARG 17 HG3 -0.00 0.06 0.10 -0.04 1.67 1.79 3iwbB1 ARG 17 HD2 -0.03 0.01 0.01 -0.04 3.22 3.17 3iwbB1 ARG 17 HD3 -0.05 0.00 0.00 -0.04 3.22 3.13 3iwbB1 GLU 18 H 0.01 0.06 -0.25 -0.55 8.60 7.87 3iwbB1 GLU 18 HA 0.01 0.16 0.47 -0.75 4.29 4.18 3iwbB1 GLU 18 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 3iwbB1 GLU 18 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 3iwbB1 GLU 18 HG2 0.00 -0.06 0.03 -0.04 2.34 2.26 3iwbB1 GLU 18 HG3 0.01 0.06 0.00 -0.04 2.34 2.37 3iwbB1 VAL 19 H 0.02 0.08 -0.16 -0.55 8.24 7.63 3iwbB1 VAL 19 HA 0.01 0.04 0.35 -0.75 4.13 3.78 3iwbB1 VAL 19 HB 0.03 0.12 0.11 -0.04 2.12 2.34 3iwbB1 VAL 19 HG13 0.02 0.01 -0.14 -0.04 0.97 0.81 3iwbB1 VAL 19 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 3iwbB1 LEU 20 H 0.03 0.36 -0.25 -0.55 8.37 7.96 3iwbB1 LEU 20 HA 0.04 0.04 0.30 -0.75 4.35 3.97 3iwbB1 LEU 20 HB2 0.03 0.10 -0.01 -0.04 1.64 1.71 3iwbB1 LEU 20 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 3iwbB1 LEU 20 HG 0.04 0.10 -0.18 -0.04 1.64 1.56 3iwbB1 LEU 20 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.82 3iwbB1 LEU 20 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.85 3iwbB1 ASP 21 H 0.03 0.35 -0.65 -0.55 8.40 7.58 3iwbB1 ASP 21 HA 0.08 0.12 0.81 -0.75 4.63 4.89 3iwbB1 ASP 21 HB2 0.06 -0.01 0.05 -0.04 2.71 2.77 3iwbB1 ASP 21 HB3 0.06 0.05 0.12 -0.04 2.70 2.89 3iwbB1 ASN 22 H 0.03 0.57 -0.32 -0.55 8.53 8.27 3iwbB1 ASN 22 HA 0.02 0.14 0.88 -0.75 4.76 5.05 3iwbB1 ASN 22 HB2 0.01 0.17 0.04 -0.04 2.88 3.06 3iwbB1 ASN 22 HB3 0.00 -0.01 0.26 -0.04 2.79 3.00 3iwbB1 ASN 22 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 3iwbB1 ASN 22 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 3iwbB1 VAL 23 H 0.03 0.30 0.05 -0.55 8.24 8.06 3iwbB1 VAL 23 HA 0.02 0.11 0.27 -0.75 4.13 3.77 3iwbB1 VAL 23 HB 0.05 0.10 0.01 -0.04 2.12 2.25 3iwbB1 VAL 23 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 3iwbB1 VAL 23 HG23 0.08 0.01 -0.24 -0.04 0.95 0.76 3iwbB1 GLN 24 H -0.03 0.12 -0.13 -0.55 8.47 7.89 3iwbB1 GLN 24 HA -0.10 0.14 0.47 -0.75 4.36 4.11 3iwbB1 GLN 24 HB2 -0.03 0.04 0.06 -0.04 2.15 2.18 3iwbB1 GLN 24 HB3 -0.03 -0.00 0.02 -0.04 2.02 1.96 3iwbB1 GLN 24 HG2 -0.05 -0.01 -0.11 -0.04 2.40 2.19 3iwbB1 GLN 24 HG3 -0.05 0.03 0.04 -0.04 2.39 2.36 3iwbB1 GLN 24 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 3iwbB1 GLN 24 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 3iwbB1 LEU 25 H -0.05 0.14 -0.27 -0.55 8.37 7.65 3iwbB1 LEU 25 HA -0.06 0.10 0.52 -0.75 4.35 4.16 3iwbB1 LEU 25 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.62 3iwbB1 LEU 25 HB3 -0.02 0.17 0.12 -0.04 1.64 1.87 3iwbB1 LEU 25 HG -0.02 0.01 -0.13 -0.04 1.64 1.46 3iwbB1 LEU 25 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 3iwbB1 LEU 25 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.84 3iwbB1 ILE 26 H -0.07 0.59 -0.06 -0.55 8.25 8.15 3iwbB1 ILE 26 HA -0.06 0.02 0.33 -0.75 4.18 3.72 3iwbB1 ILE 26 HB -0.06 0.05 0.04 -0.04 1.89 1.88 3iwbB1 ILE 26 HG12 -0.00 0.35 0.06 -0.04 1.49 1.85 3iwbB1 ILE 26 HG13 0.04 0.02 -0.10 -0.04 1.21 1.14 3iwbB1 ILE 26 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 3iwbB1 ILE 26 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.71 3iwbB1 GLU 27 H -0.39 0.44 -0.31 -0.55 8.60 7.79 3iwbB1 GLU 27 HA -1.45 0.00 0.31 -0.75 4.29 2.39 3iwbB1 GLU 27 HB2 -0.94 0.05 0.06 -0.04 2.09 1.22 3iwbB1 GLU 27 HB3 -0.38 0.10 0.08 -0.04 1.99 1.75 3iwbB1 GLU 27 HG2 -0.28 0.02 -0.19 -0.04 2.34 1.85 3iwbB1 GLU 27 HG3 -0.66 -0.06 -0.05 -0.04 2.34 1.53 3iwbB1 GLN 28 H -0.20 0.37 -0.37 -0.55 8.47 7.72 3iwbB1 GLN 28 HA -0.11 0.01 0.35 -0.75 4.36 3.86 3iwbB1 GLN 28 HB2 -0.07 0.06 0.16 -0.04 2.15 2.25 3iwbB1 GLN 28 HB3 -0.08 0.08 0.25 -0.04 2.02 2.23 3iwbB1 GLN 28 HG2 -0.03 -0.01 -0.26 -0.04 2.40 2.06 3iwbB1 GLN 28 HG3 -0.02 -0.02 0.01 -0.04 2.39 2.33 3iwbB1 GLN 28 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.88 3iwbB1 GLN 28 HE22 -0.01 0.00 -0.07 -0.04 7.69 7.58 3iwbB1 GLU 29 H -0.11 0.75 -0.10 -0.55 8.60 8.59 3iwbB1 GLU 29 HA -0.05 0.01 0.46 -0.75 4.29 3.96 3iwbB1 GLU 29 HB2 -0.05 0.07 0.11 -0.04 2.09 2.18 3iwbB1 GLU 29 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 3iwbB1 GLU 29 HG2 -0.04 0.25 0.08 -0.04 2.34 2.59 3iwbB1 GLU 29 HG3 -0.01 -0.07 -0.05 -0.04 2.34 2.17 3iwbB1 MET 30 H -0.14 0.86 -0.02 -0.55 8.47 8.63 3iwbB1 MET 30 HA -0.03 0.01 0.42 -0.75 4.52 4.16 3iwbB1 MET 30 HB2 -0.02 0.05 0.07 -0.04 2.15 2.21 3iwbB1 MET 30 HB3 0.15 -0.06 -0.07 -0.04 2.03 2.01 3iwbB1 MET 30 HG2 0.04 0.11 0.01 -0.04 2.63 2.75 3iwbB1 MET 30 HG3 0.40 -0.05 -0.13 -0.04 2.56 2.74 3iwbB1 MET 30 HE3 0.03 0.01 -0.02 -0.04 2.10 2.08 3iwbB1 LYS 31 H -0.18 0.68 -0.19 -0.55 8.42 8.18 3iwbB1 LYS 31 HA -0.26 -0.01 0.39 -0.75 4.32 3.69 3iwbB1 LYS 31 HB2 -0.18 0.19 0.13 -0.04 1.87 1.97 3iwbB1 LYS 31 HB3 -0.34 -0.04 -0.01 -0.04 1.79 1.36 3iwbB1 LYS 31 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.29 3iwbB1 LYS 31 HG3 -0.08 -0.01 0.00 -0.04 1.46 1.33 3iwbB1 LYS 31 HD2 -0.09 0.02 -0.11 -0.04 1.69 1.48 3iwbB1 LYS 31 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 3iwbB1 LYS 31 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 3iwbB1 LYS 31 HE3 0.04 -0.05 -0.07 -0.04 2.99 2.87 3iwbB1 GLN 32 H -0.21 0.38 -0.31 -0.55 8.47 7.79 3iwbB1 GLN 32 HA -0.24 0.03 0.47 -0.75 4.36 3.86 3iwbB1 GLN 32 HB2 0.00 0.05 0.12 -0.04 2.15 2.28 3iwbB1 GLN 32 HB3 -0.04 0.11 0.20 -0.04 2.02 2.24 3iwbB1 GLN 32 HG2 0.04 -0.02 -0.02 -0.04 2.40 2.36 3iwbB1 GLN 32 HG3 0.04 -0.02 -0.20 -0.04 2.39 2.17 3iwbB1 GLN 32 HE21 0.13 0.01 -0.00 -0.04 6.97 7.06 3iwbB1 GLN 32 HE22 0.09 0.00 -0.02 -0.04 7.69 7.71 3iwbB1 ALA 33 H -0.10 0.65 -0.03 -0.55 8.40 8.38 3iwbB1 ALA 33 HA -0.01 -0.02 0.36 -0.75 4.34 3.92 3iwbB1 ALA 33 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 3iwbB1 ALA 34 H -0.19 0.42 -0.44 -0.55 8.40 7.64 3iwbB1 ALA 34 HA -0.03 -0.03 0.37 -0.75 4.34 3.89 3iwbB1 ALA 34 HB3 -0.14 0.05 0.03 -0.04 1.41 1.31 3iwbB1 TYR 35 H -0.33 0.40 -0.14 -0.55 8.29 7.66 3iwbB1 TYR 35 HA 0.01 0.06 0.37 -0.75 4.56 4.24 3iwbB1 TYR 35 HB2 0.00 0.10 0.21 -0.04 3.06 3.33 3iwbB1 TYR 35 HB3 0.00 -0.06 0.05 -0.04 2.98 2.93 3iwbB1 TYR 35 HD2 0.00 -0.02 0.02 -0.04 7.15 7.11 3iwbB1 TYR 35 HE2 -0.00 -0.06 -0.05 -0.04 6.85 6.70 3iwbB1 GLU 36 H 0.09 0.62 -0.04 -0.55 8.60 8.72 3iwbB1 GLU 36 HA 0.07 -0.00 0.38 -0.75 4.29 3.98 3iwbB1 GLU 36 HB2 0.03 0.08 0.08 -0.04 2.09 2.24 3iwbB1 GLU 36 HB3 0.04 -0.05 0.01 -0.04 1.99 1.95 3iwbB1 GLU 36 HG2 0.08 0.14 0.00 -0.04 2.34 2.51 3iwbB1 GLU 36 HG3 0.04 -0.07 -0.04 -0.04 2.34 2.22 3iwbB1 SER 37 H 0.04 0.41 -0.39 -0.55 8.46 7.98 3iwbB1 SER 37 HA 0.03 0.17 1.07 -0.75 4.49 5.00 3iwbB1 SER 37 HB2 0.02 -0.07 0.17 -0.04 3.95 4.03 3iwbB1 SER 37 HB3 0.02 0.06 0.13 -0.04 3.93 4.09 3iwbB1 GLY 38 H 0.07 0.54 -0.17 -0.55 8.43 8.32 3iwbB1 GLY 38 HA2 0.05 0.01 0.35 -0.51 4.01 3.91 3iwbB1 GLY 38 HA3 0.03 0.05 0.63 -0.51 4.01 4.21 3iwbB1 ALA 39 H 0.04 0.11 -0.36 -0.55 8.40 7.65 3iwbB1 ALA 39 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 3iwbB1 ALA 39 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 3iwbB1 THR 40 H 0.02 0.09 0.16 -0.55 8.28 8.00 3iwbB1 THR 40 HA 0.05 0.11 0.74 -0.75 4.39 4.54 3iwbB1 THR 40 HB 0.02 0.03 0.09 -0.04 4.32 4.42 3iwbB1 THR 40 HG23 0.02 0.02 0.10 -0.04 1.22 1.32 3iwbB1 ILE 41 H 0.07 0.18 0.08 -0.55 8.25 8.03 3iwbB1 ILE 41 HA 0.02 0.04 0.28 -0.75 4.18 3.77 3iwbB1 ILE 41 HB 0.08 0.00 0.06 -0.04 1.89 1.99 3iwbB1 ILE 41 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.32 3iwbB1 ILE 41 HG13 0.09 0.10 -0.05 -0.04 1.21 1.31 3iwbB1 ILE 41 HG23 0.04 -0.00 -0.26 -0.04 0.93 0.66 3iwbB1 ILE 41 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 3iwbB1 VAL 42 H 0.01 0.73 0.45 -0.55 8.24 8.87 3iwbB1 VAL 42 HA 0.01 0.12 0.75 -0.75 4.13 4.26 3iwbB1 VAL 42 HB -0.00 -0.01 0.10 -0.04 2.12 2.16 3iwbB1 VAL 42 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 3iwbB1 VAL 42 HG23 0.00 0.01 -0.03 -0.04 0.95 0.89 3iwbB1 THR 43 H 0.01 0.36 0.33 -0.55 8.28 8.42 3iwbB1 THR 43 HA 0.02 0.14 0.55 -0.75 4.39 4.34 3iwbB1 THR 43 HB 0.00 0.15 -0.15 -0.04 4.32 4.29 3iwbB1 THR 43 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.03 3iwbB1 SER 44 H 0.03 0.28 0.19 -0.55 8.46 8.41 3iwbB1 SER 44 HA 0.01 0.27 1.07 -0.75 4.49 5.08 3iwbB1 SER 44 HB2 0.10 0.02 -0.12 -0.04 3.95 3.91 3iwbB1 SER 44 HB3 0.10 -0.01 0.05 -0.04 3.93 4.04 3iwbB1 THR 45 H -0.22 0.62 0.31 -0.55 8.28 8.45 3iwbB1 THR 45 HA -0.02 0.12 0.84 -0.75 4.39 4.58 3iwbB1 THR 45 HB -0.02 0.06 -0.12 -0.04 4.32 4.20 3iwbB1 THR 45 HG23 -0.08 -0.01 0.01 -0.04 1.22 1.10 3iwbB1 PHE 46 H -0.07 0.24 0.19 -0.55 8.34 8.15 3iwbB1 PHE 46 HA -0.20 0.28 1.20 -0.75 4.62 5.15 3iwbB1 PHE 46 HB2 -0.12 -0.02 0.04 -0.04 3.15 3.01 3iwbB1 PHE 46 HB3 -0.09 0.04 -0.04 -0.04 3.06 2.93 3iwbB1 PHE 46 HD2 -0.06 0.01 -0.25 -0.04 7.28 6.94 3iwbB1 PHE 46 HE2 -0.05 0.04 -0.21 -0.04 7.38 7.12 3iwbB1 PHE 46 HZ -0.06 0.02 -0.25 -0.04 7.32 6.99 3iwbB1 HIS 47 H 0.04 0.86 0.42 -0.55 8.41 9.17 3iwbB1 HIS 47 HA 0.08 0.15 1.03 -0.75 4.63 5.14 3iwbB1 HIS 47 HB2 0.03 -0.05 0.05 -0.04 3.26 3.24 3iwbB1 HIS 47 HB3 0.05 0.03 -0.03 -0.04 3.20 3.21 3iwbB1 HIS 47 HD2 -0.08 0.04 -0.16 -0.04 6.97 6.73 3iwbB1 HIS 47 HE1 -0.00 0.01 -0.08 -0.04 7.75 7.63 3iwbB1 ARG 48 H 0.15 0.21 0.15 -0.55 8.46 8.42 3iwbB1 ARG 48 HA 0.13 0.22 0.91 -0.75 4.34 4.85 3iwbB1 ARG 48 HB2 0.07 -0.10 0.06 -0.04 1.90 1.88 3iwbB1 ARG 48 HB3 0.08 -0.03 0.20 -0.04 1.80 2.01 3iwbB1 ARG 48 HG2 0.03 -0.05 -0.03 -0.04 1.67 1.58 3iwbB1 ARG 48 HG3 0.05 0.18 -0.33 -0.04 1.67 1.53 3iwbB1 ARG 48 HD2 0.07 0.00 0.04 -0.04 3.22 3.29 3iwbB1 ARG 48 HD3 0.04 -0.15 0.05 -0.04 3.22 3.12 3iwbB1 PHE 49 H 0.24 0.51 0.11 -0.55 8.34 8.65 3iwbB1 PHE 49 HA 0.02 0.06 0.67 -0.75 4.62 4.62 3iwbB1 PHE 49 HB2 0.03 -0.09 -0.09 -0.04 3.15 2.97 3iwbB1 PHE 49 HB3 0.04 0.07 -0.10 -0.04 3.06 3.03 3iwbB1 PHE 49 HD2 0.02 0.05 0.00 -0.04 7.28 7.31 3iwbB1 PHE 49 HE2 0.00 -0.06 0.01 -0.04 7.38 7.30 3iwbB1 PHE 49 HZ -0.00 -0.06 0.04 -0.04 7.32 7.26 3iwbB1 LEU 50 H -0.76 0.13 0.14 -0.55 8.37 7.33 3iwbB1 LEU 50 HA -0.34 0.21 0.76 -0.75 4.35 4.24 3iwbB1 LEU 50 HB2 -0.31 -0.02 0.08 -0.04 1.64 1.35 3iwbB1 LEU 50 HB3 -0.27 0.01 0.04 -0.04 1.64 1.37 3iwbB1 LEU 50 HG -0.11 0.02 -0.23 -0.04 1.64 1.28 3iwbB1 LEU 50 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 3iwbB1 LEU 50 HD23 -0.12 0.04 -0.07 -0.04 0.89 0.70 3iwbB1 PRO 51 HA -0.37 0.05 0.41 -0.51 4.44 4.02 3iwbB1 PRO 51 HB2 -1.00 0.02 0.04 -0.04 2.28 1.29 3iwbB1 PRO 51 HB3 -0.39 0.01 0.11 -0.04 2.02 1.72 3iwbB1 PRO 51 HG2 -0.57 0.01 0.07 -0.04 2.03 1.50 3iwbB1 PRO 51 HG3 -0.30 0.02 0.09 -0.04 2.03 1.80 3iwbB1 PRO 51 HD2 -0.26 0.13 0.40 -0.04 3.68 3.91 3iwbB1 PRO 51 HD3 -0.27 0.07 0.18 -0.04 3.65 3.59 3iwbB1 TYR 52 H -0.19 0.22 -0.05 -0.55 8.29 7.72 3iwbB1 TYR 52 HA 0.00 0.22 0.94 -0.75 4.56 4.97 3iwbB1 TYR 52 HB2 0.04 -0.02 -0.05 -0.04 3.06 2.99 3iwbB1 TYR 52 HB3 0.03 -0.04 0.07 -0.04 2.98 3.00 3iwbB1 TYR 52 HD2 0.01 0.04 -0.01 -0.04 7.15 7.15 3iwbB1 TYR 52 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.78 3iwbB1 GLY 53 H 0.19 0.10 0.11 -0.55 8.43 8.28 3iwbB1 GLY 53 HA2 0.15 -0.01 0.38 -0.51 4.01 4.02 3iwbB1 GLY 53 HA3 0.24 0.20 0.86 -0.51 4.01 4.81 3iwbB1 VAL 54 H 0.11 0.24 0.19 -0.55 8.24 8.23 3iwbB1 VAL 54 HA 0.14 0.30 1.02 -0.75 4.13 4.85 3iwbB1 VAL 54 HB 0.09 0.06 0.09 -0.04 2.12 2.33 3iwbB1 VAL 54 HG13 0.16 -0.01 -0.21 -0.04 0.97 0.87 3iwbB1 VAL 54 HG23 0.09 -0.05 -0.27 -0.04 0.95 0.68 3iwbB1 SER 55 H 0.13 0.49 0.30 -0.55 8.46 8.84 3iwbB1 SER 55 HA 0.02 0.19 1.01 -0.75 4.49 4.95 3iwbB1 SER 55 HB2 0.06 -0.03 0.10 -0.04 3.95 4.05 3iwbB1 SER 55 HB3 0.01 0.02 -0.02 -0.04 3.93 3.91 3iwbB1 GLY 56 H -0.09 0.30 0.21 -0.55 8.43 8.31 3iwbB1 GLY 56 HA2 -0.75 0.29 0.96 -0.51 4.01 4.00 3iwbB1 GLY 56 HA3 -0.95 -0.03 0.28 -0.51 4.01 2.80 3iwbB1 VAL 57 H -0.92 0.60 0.32 -0.55 8.24 7.69 3iwbB1 VAL 57 HA -0.22 0.16 0.86 -0.75 4.13 4.17 3iwbB1 VAL 57 HB -0.16 0.06 -0.09 -0.04 2.12 1.90 3iwbB1 VAL 57 HG13 -0.17 -0.01 -0.00 -0.04 0.97 0.74 3iwbB1 VAL 57 HG23 -0.10 -0.01 -0.24 -0.04 0.95 0.57 3iwbB1 VAL 58 H -0.08 0.27 0.12 -0.55 8.24 8.00 3iwbB1 VAL 58 HA -0.01 0.23 1.08 -0.75 4.13 4.68 3iwbB1 VAL 58 HB 0.00 -0.00 0.08 -0.04 2.12 2.16 3iwbB1 VAL 58 HG13 0.01 0.02 -0.17 -0.04 0.97 0.79 3iwbB1 VAL 58 HG23 0.17 -0.01 -0.22 -0.04 0.95 0.85 3iwbB1 VAL 59 H -0.02 0.61 0.26 -0.55 8.24 8.53 3iwbB1 VAL 59 HA -0.04 0.10 0.70 -0.75 4.13 4.14 3iwbB1 VAL 59 HB -0.02 -0.11 0.20 -0.04 2.12 2.15 3iwbB1 VAL 59 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.87 3iwbB1 VAL 59 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 3iwbB1 ILE 60 H -0.03 0.20 0.11 -0.55 8.25 7.98 3iwbB1 ILE 60 HA -0.00 0.28 0.80 -0.75 4.18 4.51 3iwbB1 ILE 60 HB -0.00 0.01 -0.03 -0.04 1.89 1.83 3iwbB1 ILE 60 HG12 -0.03 0.01 0.09 -0.04 1.49 1.52 3iwbB1 ILE 60 HG13 -0.02 0.01 0.08 -0.04 1.21 1.23 3iwbB1 ILE 60 HG23 -0.01 0.02 -0.36 -0.04 0.93 0.54 3iwbB1 ILE 60 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85