============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 9.607 6.641 2.857 -99.200 -91.000 HIS 16 0.900 10.605 11.951 8.933 -99.200 -91.000 TYR 18 0.840 14.292 2.148 8.609 -99.200 -91.000 HIS 26 0.900 10.737 15.072 -3.681 -99.200 -91.000 HIS 43 0.900 8.535 -9.980 12.059 -99.200 -91.000 PHE 44 1.000 3.398 -10.165 6.720 -99.200 -91.000 PHE 71 1.000 5.458 5.557 0.674 -99.200 -91.000 PHE 74 1.000 7.206 1.209 1.255 -99.200 -91.000 PHE 77 1.000 9.062 -2.917 -7.285 -99.200 -91.000 HIS 86 0.900 -0.355 -18.966 1.485 -99.200 -91.000 PHE 88 1.000 -4.479 -11.272 1.423 -99.200 -91.000 PHE 89 1.000 -7.925 -12.265 0.299 -99.200 -91.000 HIS 91 0.900 -2.322 -16.621 9.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4cA17 MET 0 HA 0.01 -0.11 0.21 -0.75 4.52 3.87 1b4cA17 MET 0 HB2 0.01 0.01 0.13 -0.04 2.15 2.25 1b4cA17 MET 0 HB3 0.01 -0.02 0.02 -0.04 2.03 1.99 1b4cA17 MET 0 HG2 0.00 0.02 0.01 -0.04 2.63 2.62 1b4cA17 MET 0 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 1b4cA17 MET 0 HE3 0.00 0.01 0.01 -0.04 2.10 2.07 1b4cA17 SER 1 H 0.01 0.05 0.11 -0.55 8.46 8.08 1b4cA17 SER 1 HA 0.01 0.17 0.43 -0.75 4.49 4.35 1b4cA17 SER 1 HB2 0.01 0.02 0.20 -0.04 3.95 4.14 1b4cA17 SER 1 HB3 0.01 0.11 0.17 -0.04 3.93 4.18 1b4cA17 GLU 2 H 0.01 0.18 0.18 -0.55 8.60 8.43 1b4cA17 GLU 2 HA 0.01 0.15 0.42 -0.75 4.29 4.12 1b4cA17 GLU 2 HB2 0.02 0.06 0.15 -0.04 2.09 2.27 1b4cA17 GLU 2 HB3 0.02 -0.02 0.08 -0.04 1.99 2.02 1b4cA17 GLU 2 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.22 1b4cA17 GLU 2 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 1b4cA17 LEU 3 H 0.02 0.05 -0.20 -0.55 8.37 7.69 1b4cA17 LEU 3 HA 0.02 0.11 0.38 -0.75 4.35 4.11 1b4cA17 LEU 3 HB2 0.02 0.01 0.10 -0.04 1.64 1.72 1b4cA17 LEU 3 HB3 0.02 -0.00 0.01 -0.04 1.64 1.62 1b4cA17 LEU 3 HG 0.02 0.04 0.02 -0.04 1.64 1.68 1b4cA17 LEU 3 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1b4cA17 LEU 3 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1b4cA17 GLU 4 H 0.01 0.08 -0.26 -0.55 8.60 7.89 1b4cA17 GLU 4 HA 0.01 0.03 0.35 -0.75 4.29 3.93 1b4cA17 GLU 4 HB2 0.01 0.14 0.02 -0.04 2.09 2.22 1b4cA17 GLU 4 HB3 0.01 0.05 -0.02 -0.04 1.99 1.98 1b4cA17 GLU 4 HG2 0.00 0.07 0.05 -0.04 2.34 2.43 1b4cA17 GLU 4 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1b4cA17 LYS 5 H 0.01 0.39 -0.36 -0.55 8.42 7.91 1b4cA17 LYS 5 HA 0.01 0.01 0.32 -0.75 4.32 3.91 1b4cA17 LYS 5 HB2 0.02 0.19 0.12 -0.04 1.87 2.16 1b4cA17 LYS 5 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 1b4cA17 LYS 5 HG2 0.01 0.13 0.01 -0.04 1.46 1.57 1b4cA17 LYS 5 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.40 1b4cA17 LYS 5 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1b4cA17 LYS 5 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1b4cA17 LYS 5 HE2 0.01 0.15 -0.01 -0.04 2.99 3.09 1b4cA17 LYS 5 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1b4cA17 ALA 6 H 0.02 0.41 -0.33 -0.55 8.40 7.96 1b4cA17 ALA 6 HA 0.03 0.02 0.56 -0.75 4.34 4.20 1b4cA17 ALA 6 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1b4cA17 MET 7 H 0.02 0.55 -0.07 -0.55 8.47 8.42 1b4cA17 MET 7 HA 0.03 -0.00 0.44 -0.75 4.52 4.24 1b4cA17 MET 7 HB2 0.01 0.01 0.10 -0.04 2.15 2.23 1b4cA17 MET 7 HB3 0.01 0.05 0.12 -0.04 2.03 2.17 1b4cA17 MET 7 HG2 -0.00 -0.01 -0.01 -0.04 2.63 2.56 1b4cA17 MET 7 HG3 -0.00 -0.02 -0.01 -0.04 2.56 2.48 1b4cA17 MET 7 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 1b4cA17 VAL 8 H 0.01 0.55 -0.13 -0.55 8.24 8.13 1b4cA17 VAL 8 HA -0.00 0.02 0.43 -0.75 4.13 3.82 1b4cA17 VAL 8 HB 0.01 0.11 0.06 -0.04 2.12 2.26 1b4cA17 VAL 8 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.89 1b4cA17 VAL 8 HG23 -0.00 0.06 0.01 -0.04 0.95 0.98 1b4cA17 ALA 9 H 0.03 0.35 -0.28 -0.55 8.40 7.95 1b4cA17 ALA 9 HA 0.04 0.02 0.39 -0.75 4.34 4.03 1b4cA17 ALA 9 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 1b4cA17 LEU 10 H 0.06 0.62 -0.11 -0.55 8.37 8.40 1b4cA17 LEU 10 HA 0.12 -0.00 0.37 -0.75 4.35 4.09 1b4cA17 LEU 10 HB2 0.08 0.19 0.21 -0.04 1.64 2.08 1b4cA17 LEU 10 HB3 0.17 -0.06 -0.01 -0.04 1.64 1.70 1b4cA17 LEU 10 HG 0.09 0.02 0.09 -0.04 1.64 1.80 1b4cA17 LEU 10 HD13 0.09 0.00 -0.03 -0.04 0.93 0.95 1b4cA17 LEU 10 HD23 0.18 -0.02 0.01 -0.04 0.89 1.02 1b4cA17 ILE 11 H 0.04 0.42 -0.15 -0.55 8.25 8.01 1b4cA17 ILE 11 HA 0.00 -0.03 0.36 -0.75 4.18 3.76 1b4cA17 ILE 11 HB -0.02 0.13 0.09 -0.04 1.89 2.05 1b4cA17 ILE 11 HG12 -0.19 -0.08 0.05 -0.04 1.49 1.23 1b4cA17 ILE 11 HG13 -0.04 0.16 0.15 -0.04 1.21 1.44 1b4cA17 ILE 11 HG23 -0.10 -0.02 -0.05 -0.04 0.93 0.73 1b4cA17 ILE 11 HD13 -0.08 -0.02 -0.01 -0.04 0.88 0.73 1b4cA17 ASP 12 H 0.06 0.47 -0.36 -0.55 8.40 8.03 1b4cA17 ASP 12 HA 0.11 0.04 0.48 -0.75 4.63 4.51 1b4cA17 ASP 12 HB2 0.05 0.02 0.10 -0.04 2.71 2.84 1b4cA17 ASP 12 HB3 0.07 0.09 0.15 -0.04 2.70 2.97 1b4cA17 VAL 13 H 0.12 0.63 -0.02 -0.55 8.24 8.43 1b4cA17 VAL 13 HA 0.14 0.03 0.55 -0.75 4.13 4.09 1b4cA17 VAL 13 HB 0.13 0.07 0.17 -0.04 2.12 2.44 1b4cA17 VAL 13 HG13 0.14 -0.02 -0.05 -0.04 0.97 1.01 1b4cA17 VAL 13 HG23 0.09 0.04 0.04 -0.04 0.95 1.08 1b4cA17 PHE 14 H 0.24 0.63 -0.06 -0.55 8.34 8.60 1b4cA17 PHE 14 HA -0.05 -0.03 0.34 -0.75 4.62 4.13 1b4cA17 PHE 14 HB2 0.02 -0.02 0.08 -0.04 3.15 3.18 1b4cA17 PHE 14 HB3 0.08 0.15 0.07 -0.04 3.06 3.32 1b4cA17 PHE 14 HD2 -0.30 0.06 -0.22 -0.04 7.28 6.78 1b4cA17 PHE 14 HE2 -0.13 0.00 -0.07 -0.04 7.38 7.14 1b4cA17 PHE 14 HZ 0.05 -0.04 -0.14 -0.04 7.32 7.15 1b4cA17 HIS 15 H 0.31 0.29 -0.73 -0.55 8.41 7.74 1b4cA17 HIS 15 HA 0.13 0.06 0.43 -0.75 4.63 4.50 1b4cA17 HIS 15 HB2 0.13 -0.01 0.07 -0.04 3.26 3.41 1b4cA17 HIS 15 HB3 0.09 0.18 0.11 -0.04 3.20 3.53 1b4cA17 HIS 15 HD2 0.03 -0.01 -0.14 -0.04 6.97 6.81 1b4cA17 HIS 15 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 1b4cA17 GLN 16 H 0.13 0.38 -0.14 -0.55 8.47 8.30 1b4cA17 GLN 16 HA -0.08 -0.00 0.33 -0.75 4.36 3.85 1b4cA17 GLN 16 HB2 0.08 0.03 0.17 -0.04 2.15 2.38 1b4cA17 GLN 16 HB3 0.16 0.05 0.16 -0.04 2.02 2.34 1b4cA17 GLN 16 HG2 -0.18 -0.02 -0.15 -0.04 2.40 2.01 1b4cA17 GLN 16 HG3 -0.05 -0.02 0.05 -0.04 2.39 2.32 1b4cA17 GLN 16 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 1b4cA17 GLN 16 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1b4cA17 TYR 17 H 0.23 0.36 -0.27 -0.55 8.29 8.05 1b4cA17 TYR 17 HA -0.12 0.05 0.50 -0.75 4.56 4.23 1b4cA17 TYR 17 HB2 -0.28 0.09 0.09 -0.04 3.06 2.92 1b4cA17 TYR 17 HB3 -0.18 -0.07 -0.02 -0.04 2.98 2.67 1b4cA17 TYR 17 HD2 -0.09 0.05 0.00 -0.04 7.15 7.08 1b4cA17 TYR 17 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1b4cA17 SER 18 H -0.16 0.34 -0.23 -0.55 8.46 7.87 1b4cA17 SER 18 HA -0.09 -0.01 0.76 -0.75 4.49 4.39 1b4cA17 SER 18 HB2 -0.02 -0.10 0.20 -0.04 3.95 3.99 1b4cA17 SER 18 HB3 -0.23 -0.04 0.09 -0.04 3.93 3.71 1b4cA17 GLY 19 H -0.18 0.26 -0.32 -0.55 8.43 7.65 1b4cA17 GLY 19 HA2 -0.34 0.16 0.76 -0.51 4.01 4.08 1b4cA17 GLY 19 HA3 -0.38 0.10 0.23 -0.51 4.01 3.44 1b4cA17 ARG 20 H -0.10 0.05 0.11 -0.55 8.46 7.96 1b4cA17 ARG 20 HA -0.04 0.12 0.49 -0.75 4.34 4.15 1b4cA17 ARG 20 HB2 -0.06 0.06 0.18 -0.04 1.90 2.04 1b4cA17 ARG 20 HB3 -0.04 -0.07 0.09 -0.04 1.80 1.74 1b4cA17 ARG 20 HG2 -0.03 -0.03 0.03 -0.04 1.67 1.60 1b4cA17 ARG 20 HG3 -0.02 0.02 0.09 -0.04 1.67 1.72 1b4cA17 ARG 20 HD2 -0.04 0.04 0.07 -0.04 3.22 3.25 1b4cA17 ARG 20 HD3 -0.05 0.01 0.06 -0.04 3.22 3.20 1b4cA17 GLU 21 H -0.02 -0.08 -0.30 -0.55 8.60 7.65 1b4cA17 GLU 21 HA 0.01 0.25 0.66 -0.75 4.29 4.46 1b4cA17 GLU 21 HB2 0.00 -0.09 0.03 -0.04 2.09 1.99 1b4cA17 GLU 21 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1b4cA17 GLU 21 HG2 0.00 0.22 0.02 -0.04 2.34 2.54 1b4cA17 GLU 21 HG3 -0.01 -0.11 -0.55 -0.04 2.34 1.63 1b4cA17 GLY 22 H 0.01 -0.02 0.02 -0.55 8.43 7.90 1b4cA17 GLY 22 HA2 0.08 0.05 0.33 -0.51 4.01 3.95 1b4cA17 GLY 22 HA3 0.11 0.15 0.29 -0.51 4.01 4.05 1b4cA17 ASP 23 H 0.04 -0.20 -1.12 -0.55 8.40 6.56 1b4cA17 ASP 23 HA 0.05 0.09 0.34 -0.75 4.63 4.35 1b4cA17 ASP 23 HB2 0.03 -0.15 0.07 -0.04 2.71 2.62 1b4cA17 ASP 23 HB3 0.03 -0.00 0.00 -0.04 2.70 2.69 1b4cA17 LYS 24 H 0.05 -0.03 -0.15 -0.55 8.42 7.72 1b4cA17 LYS 24 HA 0.13 0.16 0.67 -0.75 4.32 4.53 1b4cA17 LYS 24 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.85 1b4cA17 LYS 24 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 1b4cA17 LYS 24 HG2 0.02 0.06 -0.05 -0.04 1.46 1.44 1b4cA17 LYS 24 HG3 0.02 -0.06 -0.08 -0.04 1.46 1.31 1b4cA17 LYS 24 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1b4cA17 LYS 24 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1b4cA17 LYS 24 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 1b4cA17 LYS 24 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1b4cA17 HIS 25 H -0.13 0.13 0.05 -0.55 8.41 7.91 1b4cA17 HIS 25 HA 0.10 0.25 0.74 -0.75 4.63 4.96 1b4cA17 HIS 25 HB2 0.03 -0.07 0.22 -0.04 3.26 3.41 1b4cA17 HIS 25 HB3 0.04 0.12 0.05 -0.04 3.20 3.36 1b4cA17 HIS 25 HD2 0.02 -0.07 0.07 -0.04 6.97 6.94 1b4cA17 HIS 25 HE1 0.01 0.02 0.02 -0.04 7.75 7.77 1b4cA17 LYS 26 H -0.02 0.25 -0.53 -0.55 8.42 7.57 1b4cA17 LYS 26 HA -0.00 0.11 0.79 -0.75 4.32 4.47 1b4cA17 LYS 26 HB2 -0.09 -0.02 -0.10 -0.04 1.87 1.62 1b4cA17 LYS 26 HB3 -0.06 -0.01 -0.14 -0.04 1.79 1.54 1b4cA17 LYS 26 HG2 -0.20 0.04 -0.17 -0.04 1.46 1.09 1b4cA17 LYS 26 HG3 -0.53 -0.17 -0.56 -0.04 1.46 0.16 1b4cA17 LYS 26 HD2 -0.16 -0.01 -0.11 -0.04 1.69 1.37 1b4cA17 LYS 26 HD3 -0.10 0.02 -0.13 -0.04 1.68 1.43 1b4cA17 LYS 26 HE2 -0.09 0.03 -0.06 -0.04 2.99 2.83 1b4cA17 LYS 26 HE3 -0.13 0.01 -0.07 -0.04 2.99 2.75 1b4cA17 LEU 27 H 0.04 0.67 0.24 -0.55 8.37 8.78 1b4cA17 LEU 27 HA 0.02 0.13 0.89 -0.75 4.35 4.64 1b4cA17 LEU 27 HB2 0.19 0.00 -0.13 -0.04 1.64 1.66 1b4cA17 LEU 27 HB3 0.07 0.06 0.00 -0.04 1.64 1.73 1b4cA17 LEU 27 HG -0.02 0.02 -0.04 -0.04 1.64 1.56 1b4cA17 LEU 27 HD13 -0.08 0.00 0.01 -0.04 0.93 0.83 1b4cA17 LEU 27 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1b4cA17 LYS 28 H -0.01 0.16 0.16 -0.55 8.42 8.17 1b4cA17 LYS 28 HA -0.03 0.09 0.74 -0.75 4.32 4.37 1b4cA17 LYS 28 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.91 1b4cA17 LYS 28 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.80 1b4cA17 LYS 28 HG2 -0.02 0.17 0.07 -0.04 1.46 1.64 1b4cA17 LYS 28 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1b4cA17 LYS 28 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1b4cA17 LYS 28 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1b4cA17 LYS 28 HE2 -0.01 0.08 0.01 -0.04 2.99 3.03 1b4cA17 LYS 28 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1b4cA17 LYS 29 H -0.04 0.21 0.14 -0.55 8.42 8.18 1b4cA17 LYS 29 HA -0.08 0.10 0.36 -0.75 4.32 3.95 1b4cA17 LYS 29 HB2 -0.06 0.08 -0.12 -0.04 1.87 1.73 1b4cA17 LYS 29 HB3 -0.09 0.08 0.08 -0.04 1.79 1.82 1b4cA17 LYS 29 HG2 -0.04 -0.02 0.09 -0.04 1.46 1.45 1b4cA17 LYS 29 HG3 -0.03 -0.30 0.13 -0.04 1.46 1.22 1b4cA17 LYS 29 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.62 1b4cA17 LYS 29 HD3 -0.03 0.13 0.02 -0.04 1.68 1.76 1b4cA17 LYS 29 HE2 -0.02 -0.10 0.03 -0.04 2.99 2.86 1b4cA17 LYS 29 HE3 -0.02 -0.04 0.04 -0.04 2.99 2.94 1b4cA17 SER 30 H -0.03 0.10 -0.14 -0.55 8.46 7.85 1b4cA17 SER 30 HA -0.02 0.11 0.35 -0.75 4.49 4.18 1b4cA17 SER 30 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.88 1b4cA17 SER 30 HB3 -0.01 0.08 0.02 -0.04 3.93 3.98 1b4cA17 GLU 31 H -0.02 0.08 -0.43 -0.55 8.60 7.67 1b4cA17 GLU 31 HA -0.01 0.14 0.58 -0.75 4.29 4.25 1b4cA17 GLU 31 HB2 -0.03 0.02 0.07 -0.04 2.09 2.11 1b4cA17 GLU 31 HB3 -0.02 0.06 0.04 -0.04 1.99 2.03 1b4cA17 GLU 31 HG2 -0.01 0.07 -0.04 -0.04 2.34 2.32 1b4cA17 GLU 31 HG3 -0.02 -0.14 0.01 -0.04 2.34 2.16 1b4cA17 LEU 32 H -0.03 0.41 -0.11 -0.55 8.37 8.09 1b4cA17 LEU 32 HA -0.02 0.04 0.35 -0.75 4.35 3.96 1b4cA17 LEU 32 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 1b4cA17 LEU 32 HB3 -0.06 0.04 0.13 -0.04 1.64 1.72 1b4cA17 LEU 32 HG -0.04 0.01 -0.32 -0.04 1.64 1.25 1b4cA17 LEU 32 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1b4cA17 LEU 32 HD23 -0.15 -0.00 -0.13 -0.04 0.89 0.57 1b4cA17 LYS 33 H -0.03 0.61 -0.21 -0.55 8.42 8.24 1b4cA17 LYS 33 HA -0.01 0.01 0.32 -0.75 4.32 3.88 1b4cA17 LYS 33 HB2 -0.01 0.03 0.08 -0.04 1.87 1.92 1b4cA17 LYS 33 HB3 -0.01 0.06 0.10 -0.04 1.79 1.90 1b4cA17 LYS 33 HG2 0.00 -0.02 -0.17 -0.04 1.46 1.23 1b4cA17 LYS 33 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1b4cA17 LYS 33 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 1b4cA17 LYS 33 HD3 0.01 0.01 -0.03 -0.04 1.68 1.62 1b4cA17 LYS 33 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1b4cA17 LYS 33 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1b4cA17 GLU 34 H -0.01 0.33 -0.19 -0.55 8.60 8.18 1b4cA17 GLU 34 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 1b4cA17 GLU 34 HB2 0.01 0.14 0.13 -0.04 2.09 2.32 1b4cA17 GLU 34 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1b4cA17 GLU 34 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1b4cA17 GLU 34 HG3 0.00 0.22 0.19 -0.04 2.34 2.71 1b4cA17 LEU 35 H -0.04 0.44 -0.49 -0.55 8.37 7.74 1b4cA17 LEU 35 HA -0.14 -0.01 0.43 -0.75 4.35 3.88 1b4cA17 LEU 35 HB2 -0.20 -0.01 0.06 -0.04 1.64 1.46 1b4cA17 LEU 35 HB3 -0.05 0.13 0.15 -0.04 1.64 1.84 1b4cA17 LEU 35 HG -0.07 -0.02 -0.18 -0.04 1.64 1.33 1b4cA17 LEU 35 HD13 -0.77 -0.01 -0.02 -0.04 0.93 0.09 1b4cA17 LEU 35 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 1b4cA17 ILE 36 H -0.02 0.63 -0.03 -0.55 8.25 8.28 1b4cA17 ILE 36 HA -0.01 -0.03 0.35 -0.75 4.18 3.73 1b4cA17 ILE 36 HB -0.00 0.17 0.14 -0.04 1.89 2.15 1b4cA17 ILE 36 HG12 -0.05 -0.04 -0.03 -0.04 1.49 1.33 1b4cA17 ILE 36 HG13 -0.02 0.20 -0.00 -0.04 1.21 1.35 1b4cA17 ILE 36 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1b4cA17 ILE 36 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 1b4cA17 ASN 37 H 0.01 0.46 -0.37 -0.55 8.53 8.08 1b4cA17 ASN 37 HA 0.03 0.03 0.37 -0.75 4.76 4.44 1b4cA17 ASN 37 HB2 0.02 -0.03 0.06 -0.04 2.88 2.89 1b4cA17 ASN 37 HB3 0.03 0.20 0.16 -0.04 2.79 3.13 1b4cA17 ASN 37 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1b4cA17 ASN 37 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 1b4cA17 ASN 38 H 0.03 0.43 -0.06 -0.55 8.53 8.38 1b4cA17 ASN 38 HA 0.07 0.09 0.64 -0.75 4.76 4.82 1b4cA17 ASN 38 HB2 0.09 -0.01 0.09 -0.04 2.88 3.00 1b4cA17 ASN 38 HB3 0.10 0.05 0.06 -0.04 2.79 2.96 1b4cA17 ASN 38 HD21 0.18 0.00 0.02 -0.04 7.03 7.20 1b4cA17 ASN 38 HD22 0.10 -0.02 0.04 -0.04 7.74 7.82 1b4cA17 GLU 39 H 0.03 0.20 -0.55 -0.55 8.60 7.73 1b4cA17 GLU 39 HA 0.02 0.16 0.89 -0.75 4.29 4.60 1b4cA17 GLU 39 HB2 0.01 0.11 0.02 -0.04 2.09 2.19 1b4cA17 GLU 39 HB3 0.04 -0.07 0.04 -0.04 1.99 1.95 1b4cA17 GLU 39 HG2 -0.04 -0.03 -0.34 -0.04 2.34 1.88 1b4cA17 GLU 39 HG3 -0.06 -0.07 -0.08 -0.04 2.34 2.09 1b4cA17 LEU 40 H 0.06 0.43 0.03 -0.55 8.37 8.34 1b4cA17 LEU 40 HA 0.21 0.11 0.85 -0.75 4.35 4.77 1b4cA17 LEU 40 HB2 0.03 0.24 0.14 -0.04 1.64 2.00 1b4cA17 LEU 40 HB3 0.06 -0.04 0.15 -0.04 1.64 1.77 1b4cA17 LEU 40 HG -0.01 0.04 -0.28 -0.04 1.64 1.34 1b4cA17 LEU 40 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.77 1b4cA17 LEU 40 HD23 -0.12 -0.01 0.01 -0.04 0.89 0.73 1b4cA17 SER 41 H 0.14 0.17 -0.21 -0.55 8.46 8.02 1b4cA17 SER 41 HA 0.09 0.12 0.51 -0.75 4.49 4.46 1b4cA17 SER 41 HB2 0.08 -0.01 0.12 -0.04 3.95 4.09 1b4cA17 SER 41 HB3 0.12 0.30 0.20 -0.04 3.93 4.50 1b4cA17 HIS 42 H 0.36 0.09 -0.28 -0.55 8.41 8.04 1b4cA17 HIS 42 HA -0.06 0.13 0.47 -0.75 4.63 4.42 1b4cA17 HIS 42 HB2 -0.17 -0.02 0.07 -0.04 3.26 3.10 1b4cA17 HIS 42 HB3 -0.28 0.03 -0.03 -0.04 3.20 2.89 1b4cA17 HIS 42 HD2 -0.08 0.00 -0.01 -0.04 6.97 6.84 1b4cA17 HIS 42 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 1b4cA17 PHE 43 H 0.26 0.11 -0.15 -0.55 8.34 8.00 1b4cA17 PHE 43 HA 0.05 0.04 0.38 -0.75 4.62 4.33 1b4cA17 PHE 43 HB2 0.01 0.05 0.01 -0.04 3.15 3.18 1b4cA17 PHE 43 HB3 0.00 0.11 0.03 -0.04 3.06 3.15 1b4cA17 PHE 43 HD2 0.02 0.02 0.07 -0.04 7.28 7.35 1b4cA17 PHE 43 HE2 -0.01 0.02 0.02 -0.04 7.38 7.38 1b4cA17 PHE 43 HZ -0.02 -0.02 0.00 -0.04 7.32 7.25 1b4cA17 LEU 44 H 0.14 0.10 -0.96 -0.55 8.37 7.09 1b4cA17 LEU 44 HA 0.06 -0.00 0.22 -0.75 4.35 3.87 1b4cA17 LEU 44 HB2 0.06 0.05 0.13 -0.04 1.64 1.84 1b4cA17 LEU 44 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 1b4cA17 LEU 44 HG 0.02 -0.04 0.02 -0.04 1.64 1.60 1b4cA17 LEU 44 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1b4cA17 LEU 44 HD23 0.03 0.01 -0.00 -0.04 0.89 0.89 1b4cA17 GLU 45 H 0.01 0.32 -0.54 -0.55 8.60 7.85 1b4cA17 GLU 45 HA -0.01 0.06 0.55 -0.75 4.29 4.13 1b4cA17 GLU 45 HB2 -0.03 0.01 0.05 -0.04 2.09 2.08 1b4cA17 GLU 45 HB3 -0.02 -0.05 0.06 -0.04 1.99 1.93 1b4cA17 GLU 45 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1b4cA17 GLU 45 HG3 -0.04 0.14 0.08 -0.04 2.34 2.47 1b4cA17 GLU 46 H 0.03 0.16 -0.14 -0.55 8.60 8.10 1b4cA17 GLU 46 HA -0.02 0.08 0.59 -0.75 4.29 4.18 1b4cA17 GLU 46 HB2 0.16 0.01 0.23 -0.04 2.09 2.44 1b4cA17 GLU 46 HB3 0.10 -0.04 0.17 -0.04 1.99 2.19 1b4cA17 GLU 46 HG2 -0.03 0.01 -0.04 -0.04 2.34 2.24 1b4cA17 GLU 46 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 1b4cA17 ILE 47 H -0.05 0.49 -0.43 -0.55 8.25 7.70 1b4cA17 ILE 47 HA -0.11 0.04 0.85 -0.75 4.18 4.21 1b4cA17 ILE 47 HB -0.02 0.13 -0.03 -0.04 1.89 1.93 1b4cA17 ILE 47 HG12 -0.00 0.01 -0.11 -0.04 1.49 1.35 1b4cA17 ILE 47 HG13 0.04 0.22 -0.58 -0.04 1.21 0.85 1b4cA17 ILE 47 HG23 -0.04 -0.06 -0.31 -0.04 0.93 0.49 1b4cA17 ILE 47 HD13 0.02 -0.02 -0.13 -0.04 0.88 0.70 1b4cA17 LYS 48 H -0.19 0.04 0.16 -0.55 8.42 7.87 1b4cA17 LYS 48 HA -0.10 0.24 0.84 -0.75 4.32 4.54 1b4cA17 LYS 48 HB2 -0.29 0.06 0.06 -0.04 1.87 1.66 1b4cA17 LYS 48 HB3 -0.14 -0.10 0.25 -0.04 1.79 1.76 1b4cA17 LYS 48 HG2 0.02 -0.00 0.02 -0.04 1.46 1.46 1b4cA17 LYS 48 HG3 -0.02 -0.03 -0.21 -0.04 1.46 1.15 1b4cA17 LYS 48 HD2 -0.03 -0.02 0.11 -0.04 1.69 1.71 1b4cA17 LYS 48 HD3 -0.03 0.06 0.07 -0.04 1.68 1.74 1b4cA17 LYS 48 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1b4cA17 LYS 48 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1b4cA17 GLU 49 H -0.06 0.18 0.17 -0.55 8.60 8.35 1b4cA17 GLU 49 HA -0.02 0.04 0.59 -0.75 4.29 4.15 1b4cA17 GLU 49 HB2 -0.02 0.15 0.27 -0.04 2.09 2.44 1b4cA17 GLU 49 HB3 -0.02 -0.12 0.11 -0.04 1.99 1.92 1b4cA17 GLU 49 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 1b4cA17 GLU 49 HG3 -0.01 -0.02 0.17 -0.04 2.34 2.44 1b4cA17 GLN 50 H -0.02 0.26 0.27 -0.55 8.47 8.44 1b4cA17 GLN 50 HA -0.02 0.17 0.53 -0.75 4.36 4.29 1b4cA17 GLN 50 HB2 -0.01 -0.02 0.11 -0.04 2.15 2.18 1b4cA17 GLN 50 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 1b4cA17 GLN 50 HG2 -0.02 0.04 -0.04 -0.04 2.40 2.34 1b4cA17 GLN 50 HG3 -0.02 0.17 -0.06 -0.04 2.39 2.44 1b4cA17 GLN 50 HE21 -0.02 0.09 0.02 -0.04 6.97 7.02 1b4cA17 GLN 50 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1b4cA17 GLU 51 H -0.02 0.10 -0.02 -0.55 8.60 8.12 1b4cA17 GLU 51 HA -0.01 0.12 0.49 -0.75 4.29 4.14 1b4cA17 GLU 51 HB2 -0.01 0.01 0.06 -0.04 2.09 2.10 1b4cA17 GLU 51 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 1b4cA17 GLU 51 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 1b4cA17 GLU 51 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 1b4cA17 VAL 52 H -0.02 0.12 -0.50 -0.55 8.24 7.29 1b4cA17 VAL 52 HA -0.03 0.09 0.46 -0.75 4.13 3.89 1b4cA17 VAL 52 HB -0.03 0.14 0.09 -0.04 2.12 2.28 1b4cA17 VAL 52 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 1b4cA17 VAL 52 HG23 -0.02 0.00 0.02 -0.04 0.95 0.90 1b4cA17 VAL 53 H -0.03 0.27 -0.19 -0.55 8.24 7.74 1b4cA17 VAL 53 HA -0.03 0.04 0.38 -0.75 4.13 3.76 1b4cA17 VAL 53 HB -0.01 0.10 0.07 -0.04 2.12 2.23 1b4cA17 VAL 53 HG13 -0.01 -0.01 -0.04 -0.04 0.97 0.88 1b4cA17 VAL 53 HG23 -0.03 0.06 0.03 -0.04 0.95 0.97 1b4cA17 ASP 54 H -0.02 0.34 -0.45 -0.55 8.40 7.72 1b4cA17 ASP 54 HA -0.00 0.03 0.35 -0.75 4.63 4.25 1b4cA17 ASP 54 HB2 -0.01 0.10 0.13 -0.04 2.71 2.89 1b4cA17 ASP 54 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.62 1b4cA17 LYS 55 H -0.02 0.44 -0.26 -0.55 8.42 8.03 1b4cA17 LYS 55 HA -0.00 0.04 0.44 -0.75 4.32 4.04 1b4cA17 LYS 55 HB2 -0.04 0.13 0.12 -0.04 1.87 2.04 1b4cA17 LYS 55 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.73 1b4cA17 LYS 55 HG2 -0.01 0.04 0.06 -0.04 1.46 1.51 1b4cA17 LYS 55 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1b4cA17 LYS 55 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1b4cA17 LYS 55 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1b4cA17 LYS 55 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1b4cA17 LYS 55 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1b4cA17 VAL 56 H -0.03 0.38 -0.43 -0.55 8.24 7.62 1b4cA17 VAL 56 HA -0.04 0.01 0.46 -0.75 4.13 3.81 1b4cA17 VAL 56 HB -0.01 0.19 0.23 -0.04 2.12 2.49 1b4cA17 VAL 56 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.91 1b4cA17 VAL 56 HG23 -0.13 0.04 -0.02 -0.04 0.95 0.80 1b4cA17 MET 57 H 0.02 0.60 0.00 -0.55 8.47 8.55 1b4cA17 MET 57 HA 0.05 -0.04 0.33 -0.75 4.52 4.11 1b4cA17 MET 57 HB2 0.01 0.15 0.09 -0.04 2.15 2.37 1b4cA17 MET 57 HB3 0.02 -0.04 0.05 -0.04 2.03 2.01 1b4cA17 MET 57 HG2 0.02 0.07 0.09 -0.04 2.63 2.76 1b4cA17 MET 57 HG3 0.01 0.01 0.00 -0.04 2.56 2.54 1b4cA17 MET 57 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1b4cA17 GLU 58 H 0.03 0.21 -0.89 -0.55 8.60 7.41 1b4cA17 GLU 58 HA 0.03 0.06 0.62 -0.75 4.29 4.25 1b4cA17 GLU 58 HB2 0.01 0.08 0.04 -0.04 2.09 2.19 1b4cA17 GLU 58 HB3 0.02 0.05 0.05 -0.04 1.99 2.07 1b4cA17 GLU 58 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1b4cA17 GLU 58 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.25 1b4cA17 THR 59 H 0.06 0.76 0.12 -0.55 8.28 8.67 1b4cA17 THR 59 HA 0.08 0.04 0.45 -0.75 4.39 4.22 1b4cA17 THR 59 HB 0.15 -0.06 0.15 -0.04 4.32 4.52 1b4cA17 THR 59 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 1b4cA17 LEU 60 H 0.26 0.87 -0.00 -0.55 8.37 8.95 1b4cA17 LEU 60 HA -0.09 -0.00 0.33 -0.75 4.35 3.83 1b4cA17 LEU 60 HB2 0.12 -0.01 0.01 -0.04 1.64 1.73 1b4cA17 LEU 60 HB3 0.08 0.07 0.05 -0.04 1.64 1.80 1b4cA17 LEU 60 HG -0.04 0.00 -0.33 -0.04 1.64 1.23 1b4cA17 LEU 60 HD13 -0.29 -0.03 -0.01 -0.04 0.93 0.56 1b4cA17 LEU 60 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 1b4cA17 ASP 61 H 0.04 0.41 -0.28 -0.55 8.40 8.03 1b4cA17 ASP 61 HA -0.00 -0.11 0.32 -0.75 4.63 4.08 1b4cA17 ASP 61 HB2 0.01 0.11 0.20 -0.04 2.71 3.00 1b4cA17 ASP 61 HB3 0.02 0.11 0.10 -0.04 2.70 2.89 1b4cA17 GLU 62 H 0.04 0.25 -1.39 -0.55 8.60 6.95 1b4cA17 GLU 62 HA 0.01 0.03 0.77 -0.75 4.29 4.35 1b4cA17 GLU 62 HB2 0.05 0.17 0.22 -0.04 2.09 2.49 1b4cA17 GLU 62 HB3 0.03 -0.12 0.21 -0.04 1.99 2.07 1b4cA17 GLU 62 HG2 0.02 0.05 -0.12 -0.04 2.34 2.25 1b4cA17 GLU 62 HG3 0.02 -0.08 -0.03 -0.04 2.34 2.22 1b4cA17 ASP 63 H -0.01 0.31 -0.52 -0.55 8.40 7.64 1b4cA17 ASP 63 HA -0.04 0.06 0.39 -0.75 4.63 4.28 1b4cA17 ASP 63 HB2 -0.05 0.10 0.14 -0.04 2.71 2.85 1b4cA17 ASP 63 HB3 -0.02 -0.03 0.08 -0.04 2.70 2.68 1b4cA17 GLY 64 H -0.00 0.09 -0.53 -0.55 8.43 7.44 1b4cA17 GLY 64 HA2 0.00 -0.01 0.26 -0.51 4.01 3.75 1b4cA17 GLY 64 HA3 0.01 0.14 0.27 -0.51 4.01 3.93 1b4cA17 ASP 65 H -0.01 0.01 -1.27 -0.55 8.40 6.58 1b4cA17 ASP 65 HA 0.00 0.22 0.85 -0.75 4.63 4.94 1b4cA17 ASP 65 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.70 1b4cA17 ASP 65 HB3 -0.00 -0.03 0.10 -0.04 2.70 2.73 1b4cA17 GLY 66 H -0.02 0.01 -0.11 -0.55 8.43 7.76 1b4cA17 GLY 66 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.77 1b4cA17 GLY 66 HA3 -0.01 0.26 0.74 -0.51 4.01 4.50 1b4cA17 GLU 67 H -0.02 0.20 -0.46 -0.55 8.60 7.78 1b4cA17 GLU 67 HA -0.03 0.06 0.67 -0.75 4.29 4.24 1b4cA17 GLU 67 HB2 -0.03 0.02 -0.07 -0.04 2.09 1.97 1b4cA17 GLU 67 HB3 -0.04 -0.03 -0.14 -0.04 1.99 1.75 1b4cA17 GLU 67 HG2 -0.02 0.08 -0.07 -0.04 2.34 2.28 1b4cA17 GLU 67 HG3 -0.02 -0.03 -0.63 -0.04 2.34 1.62 1b4cA17 CYS 68 H -0.03 0.56 0.30 -0.55 8.50 8.78 1b4cA17 CYS 68 HA -0.04 0.10 0.92 -0.75 4.58 4.80 1b4cA17 CYS 68 HB2 -0.05 0.08 0.01 -0.04 2.97 2.97 1b4cA17 CYS 68 HB3 -0.12 -0.01 0.02 -0.04 2.97 2.83 1b4cA17 ASP 69 H 0.01 0.12 0.18 -0.55 8.40 8.16 1b4cA17 ASP 69 HA 0.06 0.20 0.66 -0.75 4.63 4.79 1b4cA17 ASP 69 HB2 0.09 -0.10 0.27 -0.04 2.71 2.92 1b4cA17 ASP 69 HB3 0.04 0.15 0.14 -0.04 2.70 2.99 1b4cA17 PHE 70 H 0.16 0.27 0.20 -0.55 8.34 8.41 1b4cA17 PHE 70 HA -0.03 0.15 0.51 -0.75 4.62 4.50 1b4cA17 PHE 70 HB2 -0.35 0.11 0.11 -0.04 3.15 2.98 1b4cA17 PHE 70 HB3 -0.15 0.01 0.09 -0.04 3.06 2.97 1b4cA17 PHE 70 HD2 -1.04 0.01 -0.15 -0.04 7.28 6.06 1b4cA17 PHE 70 HE2 -0.44 0.03 -0.03 -0.04 7.38 6.90 1b4cA17 PHE 70 HZ -0.15 0.03 -0.06 -0.04 7.32 7.10 1b4cA17 GLN 71 H 0.16 0.10 -0.10 -0.55 8.47 8.07 1b4cA17 GLN 71 HA 0.20 0.11 0.44 -0.75 4.36 4.35 1b4cA17 GLN 71 HB2 0.08 -0.00 0.04 -0.04 2.15 2.23 1b4cA17 GLN 71 HB3 0.09 0.07 0.06 -0.04 2.02 2.20 1b4cA17 GLN 71 HG2 0.11 0.05 0.05 -0.04 2.40 2.57 1b4cA17 GLN 71 HG3 0.11 -0.10 0.12 -0.04 2.39 2.47 1b4cA17 GLN 71 HE21 0.05 0.01 0.02 -0.04 6.97 7.00 1b4cA17 GLN 71 HE22 0.04 0.05 0.02 -0.04 7.69 7.75 1b4cA17 GLU 72 H 0.06 0.10 -0.40 -0.55 8.60 7.81 1b4cA17 GLU 72 HA 0.12 0.09 0.42 -0.75 4.29 4.17 1b4cA17 GLU 72 HB2 -0.07 0.11 0.02 -0.04 2.09 2.11 1b4cA17 GLU 72 HB3 -0.27 0.05 0.02 -0.04 1.99 1.74 1b4cA17 GLU 72 HG2 0.04 0.09 0.03 -0.04 2.34 2.45 1b4cA17 GLU 72 HG3 0.03 -0.11 0.01 -0.04 2.34 2.23 1b4cA17 PHE 73 H 0.04 0.17 -0.60 -0.55 8.34 7.40 1b4cA17 PHE 73 HA -0.14 0.07 0.50 -0.75 4.62 4.30 1b4cA17 PHE 73 HB2 -0.23 -0.00 0.02 -0.04 3.15 2.90 1b4cA17 PHE 73 HB3 -0.64 0.08 0.18 -0.04 3.06 2.64 1b4cA17 PHE 73 HD2 -0.51 0.01 -0.12 -0.04 7.28 6.61 1b4cA17 PHE 73 HE2 -0.08 0.01 -0.09 -0.04 7.38 7.17 1b4cA17 PHE 73 HZ -0.02 0.03 -0.06 -0.04 7.32 7.22 1b4cA17 MET 74 H 0.07 0.42 -0.07 -0.55 8.47 8.35 1b4cA17 MET 74 HA -0.21 0.09 0.48 -0.75 4.52 4.11 1b4cA17 MET 74 HB2 0.29 0.04 0.12 -0.04 2.15 2.57 1b4cA17 MET 74 HB3 0.12 -0.00 0.13 -0.04 2.03 2.24 1b4cA17 MET 74 HG2 0.13 0.01 -0.02 -0.04 2.63 2.71 1b4cA17 MET 74 HG3 0.03 -0.03 -0.08 -0.04 2.56 2.44 1b4cA17 MET 74 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.99 1b4cA17 ALA 75 H 0.07 0.45 -0.01 -0.55 8.40 8.36 1b4cA17 ALA 75 HA -0.01 0.01 0.37 -0.75 4.34 3.95 1b4cA17 ALA 75 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1b4cA17 PHE 76 H 0.26 0.36 -0.46 -0.55 8.34 7.95 1b4cA17 PHE 76 HA -0.10 0.00 0.46 -0.75 4.62 4.23 1b4cA17 PHE 76 HB2 -0.15 0.22 0.16 -0.04 3.15 3.34 1b4cA17 PHE 76 HB3 -0.13 -0.05 -0.03 -0.04 3.06 2.80 1b4cA17 PHE 76 HD2 -0.06 -0.02 0.01 -0.04 7.28 7.18 1b4cA17 PHE 76 HE2 -0.02 -0.04 -0.07 -0.04 7.38 7.21 1b4cA17 PHE 76 HZ -0.02 0.07 -0.19 -0.04 7.32 7.15 1b4cA17 VAL 77 H -0.22 0.47 -0.26 -0.55 8.24 7.68 1b4cA17 VAL 77 HA -0.24 0.01 0.44 -0.75 4.13 3.59 1b4cA17 VAL 77 HB -0.50 0.08 0.24 -0.04 2.12 1.90 1b4cA17 VAL 77 HG13 -0.26 -0.03 -0.08 -0.04 0.97 0.57 1b4cA17 VAL 77 HG23 -1.13 -0.04 0.01 -0.04 0.95 -0.25 1b4cA17 SER 78 H -0.14 0.61 -0.23 -0.55 8.46 8.15 1b4cA17 SER 78 HA -0.15 0.03 0.45 -0.75 4.49 4.07 1b4cA17 SER 78 HB2 -0.07 0.02 0.05 -0.04 3.95 3.91 1b4cA17 SER 78 HB3 -0.08 0.06 0.14 -0.04 3.93 4.01 1b4cA17 MET 79 H -0.14 0.55 -0.01 -0.55 8.47 8.33 1b4cA17 MET 79 HA -0.09 0.01 0.32 -0.75 4.52 4.01 1b4cA17 MET 79 HB2 -0.23 0.07 0.16 -0.04 2.15 2.11 1b4cA17 MET 79 HB3 -0.16 -0.03 -0.04 -0.04 2.03 1.76 1b4cA17 MET 79 HG2 -0.14 -0.03 0.02 -0.04 2.63 2.44 1b4cA17 MET 79 HG3 -0.15 0.06 0.11 -0.04 2.56 2.53 1b4cA17 MET 79 HE3 -0.20 -0.01 -0.04 -0.04 2.10 1.82 1b4cA17 VAL 80 H -0.13 0.47 -0.23 -0.55 8.24 7.80 1b4cA17 VAL 80 HA -0.08 -0.03 0.33 -0.75 4.13 3.60 1b4cA17 VAL 80 HB -0.12 0.11 0.09 -0.04 2.12 2.16 1b4cA17 VAL 80 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.77 1b4cA17 VAL 80 HG23 -0.06 0.00 0.04 -0.04 0.95 0.90 1b4cA17 THR 81 H -0.17 0.38 -0.36 -0.55 8.28 7.58 1b4cA17 THR 81 HA -0.28 0.02 0.50 -0.75 4.39 3.89 1b4cA17 THR 81 HB -0.25 0.02 0.22 -0.04 4.32 4.27 1b4cA17 THR 81 HG23 -0.52 -0.03 -0.00 -0.04 1.22 0.63 1b4cA17 THR 82 H -0.11 0.90 0.09 -0.55 8.28 8.61 1b4cA17 THR 82 HA 0.09 0.02 0.50 -0.75 4.39 4.24 1b4cA17 THR 82 HB 0.06 -0.07 0.07 -0.04 4.32 4.33 1b4cA17 THR 82 HG23 0.00 -0.03 0.01 -0.04 1.22 1.17 1b4cA17 ALA 83 H -0.06 0.43 -0.49 -0.55 8.40 7.74 1b4cA17 ALA 83 HA -0.02 -0.12 0.34 -0.75 4.34 3.79 1b4cA17 ALA 83 HB3 -0.05 0.02 0.05 -0.04 1.41 1.38 1b4cA17 CYS 84 H -0.00 0.33 -0.51 -0.55 8.50 7.77 1b4cA17 CYS 84 HA -0.09 -0.40 0.62 -0.75 4.58 3.96 1b4cA17 CYS 84 HB2 -0.08 -0.01 0.19 -0.04 2.97 3.02 1b4cA17 CYS 84 HB3 0.00 0.06 0.26 -0.04 2.97 3.25 1b4cA17 HIS 85 H -0.31 -0.10 0.17 -0.55 8.41 7.63 1b4cA17 HIS 85 HA 0.00 0.03 0.33 -0.75 4.63 4.24 1b4cA17 HIS 85 HB2 -0.00 -0.05 0.11 -0.04 3.26 3.28 1b4cA17 HIS 85 HB3 0.00 -0.04 0.14 -0.04 3.20 3.26 1b4cA17 HIS 85 HD2 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1b4cA17 HIS 85 HE1 0.01 0.02 -0.15 -0.04 7.75 7.58 1b4cA17 GLU 86 H 0.05 0.06 0.12 -0.55 8.60 8.28 1b4cA17 GLU 86 HA -0.18 0.04 0.40 -0.75 4.29 3.80 1b4cA17 GLU 86 HB2 -0.08 0.03 0.18 -0.04 2.09 2.18 1b4cA17 GLU 86 HB3 0.01 -0.09 0.08 -0.04 1.99 1.95 1b4cA17 GLU 86 HG2 0.02 0.01 0.07 -0.04 2.34 2.40 1b4cA17 GLU 86 HG3 0.05 0.03 0.09 -0.04 2.34 2.48 1b4cA17 PHE 87 H -0.38 0.23 0.28 -0.55 8.34 7.91 1b4cA17 PHE 87 HA -0.01 0.09 0.27 -0.75 4.62 4.22 1b4cA17 PHE 87 HB2 -0.04 -0.04 0.05 -0.04 3.15 3.08 1b4cA17 PHE 87 HB3 -0.06 0.18 0.13 -0.04 3.06 3.27 1b4cA17 PHE 87 HD2 -0.26 0.12 -0.15 -0.04 7.28 6.94 1b4cA17 PHE 87 HE2 -0.33 -0.00 -0.02 -0.04 7.38 6.99 1b4cA17 PHE 87 HZ -0.31 -0.02 -0.01 -0.04 7.32 6.94 1b4cA17 PHE 88 H -1.48 0.01 -0.37 -0.55 8.34 5.95 1b4cA17 PHE 88 HA 0.02 0.03 0.34 -0.75 4.62 4.26 1b4cA17 PHE 88 HB2 -0.23 -0.01 -0.03 -0.04 3.15 2.84 1b4cA17 PHE 88 HB3 -0.12 0.02 0.02 -0.04 3.06 2.94 1b4cA17 PHE 88 HD2 -0.20 0.00 0.02 -0.04 7.28 7.06 1b4cA17 PHE 88 HE2 -0.03 0.01 0.01 -0.04 7.38 7.33 1b4cA17 PHE 88 HZ 0.06 0.01 0.01 -0.04 7.32 7.35 1b4cA17 GLU 89 H -0.05 0.29 -0.57 -0.55 8.60 7.73 1b4cA17 GLU 89 HA 0.04 0.11 0.59 -0.75 4.29 4.28 1b4cA17 GLU 89 HB2 -0.12 0.08 0.11 -0.04 2.09 2.12 1b4cA17 GLU 89 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 1b4cA17 GLU 89 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.26 1b4cA17 GLU 89 HG3 0.01 -0.11 -0.12 -0.04 2.34 2.08 1b4cA17 HIS 90 H 0.17 0.35 -0.43 -0.55 8.41 7.96 1b4cA17 HIS 90 HA 0.05 -0.02 0.37 -0.75 4.63 4.27 1b4cA17 HIS 90 HB2 0.11 0.10 0.12 -0.04 3.26 3.56 1b4cA17 HIS 90 HB3 0.07 -0.04 0.17 -0.04 3.20 3.36 1b4cA17 HIS 90 HD2 0.11 0.01 0.00 -0.04 6.97 7.04 1b4cA17 HIS 90 HE1 0.02 -0.03 -0.09 -0.04 7.75 7.61 1b4cA17 GLU 91 H -0.17 0.21 0.19 -0.55 8.60 8.28 1b4cA17 GLU 91 HA 0.08 0.13 0.44 -0.75 4.29 4.18 1b4cA17 GLU 91 HB2 0.03 0.07 -0.30 -0.04 2.09 1.85 1b4cA17 GLU 91 HB3 -0.03 0.04 -0.03 -0.04 1.99 1.93 1b4cA17 GLU 91 HG2 0.00 -0.03 0.03 -0.04 2.34 2.31 1b4cA17 GLU 91 HG3 0.03 -0.00 0.05 -0.04 2.34 2.38