============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 13.964 -55.277 -9.665 -99.200 -91.000 TYR 15 0.840 11.783 -56.921 0.408 -99.200 -91.000 TYR 23 0.840 13.089 -49.330 -9.771 -99.200 -91.000 TYR 27 0.840 8.076 -43.629 -13.056 -99.200 -91.000 PHE 51 1.000 8.392 -40.811 -4.534 -99.200 -91.000 TYR 56 0.840 18.587 -37.309 -1.214 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c5aA17 MET 1 HA -0.23 0.02 0.19 -0.75 4.52 3.75 1c5aA17 MET 1 HB2 -0.25 -0.06 0.05 -0.04 2.15 1.85 1c5aA17 MET 1 HB3 -0.16 -0.01 -0.05 -0.04 2.03 1.76 1c5aA17 MET 1 HG2 -0.32 0.02 0.03 -0.04 2.63 2.32 1c5aA17 MET 1 HG3 -1.06 0.02 0.02 -0.04 2.56 1.51 1c5aA17 MET 1 HE3 -0.06 0.00 -0.01 -0.04 2.10 2.00 1c5aA17 LEU 2 H -0.09 0.23 0.05 -0.55 8.37 8.01 1c5aA17 LEU 2 HA -0.03 0.10 0.66 -0.75 4.35 4.32 1c5aA17 LEU 2 HB2 -0.02 0.03 0.17 -0.04 1.64 1.79 1c5aA17 LEU 2 HB3 -0.01 -0.12 0.02 -0.04 1.64 1.49 1c5aA17 LEU 2 HG -0.03 0.06 -0.06 -0.04 1.64 1.56 1c5aA17 LEU 2 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.86 1c5aA17 LEU 2 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1c5aA17 GLN 3 H -0.02 0.40 0.25 -0.55 8.47 8.56 1c5aA17 GLN 3 HA 0.00 0.13 0.43 -0.75 4.36 4.17 1c5aA17 GLN 3 HB2 -0.01 0.15 0.15 -0.04 2.15 2.40 1c5aA17 GLN 3 HB3 -0.00 -0.06 0.16 -0.04 2.02 2.09 1c5aA17 GLN 3 HG2 0.01 -0.05 -0.11 -0.04 2.40 2.20 1c5aA17 GLN 3 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 1c5aA17 GLN 3 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 1c5aA17 GLN 3 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 1c5aA17 LYS 4 H 0.00 0.16 -0.05 -0.55 8.42 7.99 1c5aA17 LYS 4 HA 0.02 0.06 0.49 -0.75 4.32 4.14 1c5aA17 LYS 4 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1c5aA17 LYS 4 HB3 0.02 0.04 0.06 -0.04 1.79 1.87 1c5aA17 LYS 4 HG2 0.02 0.01 0.04 -0.04 1.46 1.48 1c5aA17 LYS 4 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1c5aA17 LYS 4 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 1c5aA17 LYS 4 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1c5aA17 LYS 4 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 1c5aA17 LYS 4 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1c5aA17 LYS 5 H 0.01 0.23 -0.59 -0.55 8.42 7.52 1c5aA17 LYS 5 HA 0.03 0.12 0.87 -0.75 4.32 4.59 1c5aA17 LYS 5 HB2 0.02 0.13 0.07 -0.04 1.87 2.04 1c5aA17 LYS 5 HB3 0.03 0.00 -0.12 -0.04 1.79 1.65 1c5aA17 LYS 5 HG2 0.01 -0.10 -0.16 -0.04 1.46 1.17 1c5aA17 LYS 5 HG3 0.01 0.02 -0.03 -0.04 1.46 1.42 1c5aA17 LYS 5 HD2 0.00 0.00 -0.03 -0.04 1.69 1.61 1c5aA17 LYS 5 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1c5aA17 LYS 5 HE2 0.01 -0.03 -0.16 -0.04 2.99 2.76 1c5aA17 LYS 5 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.90 1c5aA17 ILE 6 H 0.03 0.43 0.07 -0.55 8.25 8.23 1c5aA17 ILE 6 HA 0.05 0.06 0.77 -0.75 4.18 4.31 1c5aA17 ILE 6 HB 0.06 0.04 -0.06 -0.04 1.89 1.89 1c5aA17 ILE 6 HG12 0.05 0.08 -0.10 -0.04 1.49 1.48 1c5aA17 ILE 6 HG13 0.03 0.04 0.05 -0.04 1.21 1.29 1c5aA17 ILE 6 HG23 0.08 0.00 -0.03 -0.04 0.93 0.95 1c5aA17 ILE 6 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 1c5aA17 GLU 7 H 0.03 0.73 0.03 -0.55 8.60 8.84 1c5aA17 GLU 7 HA 0.04 0.09 0.44 -0.75 4.29 4.11 1c5aA17 GLU 7 HB2 0.02 0.04 0.04 -0.04 2.09 2.16 1c5aA17 GLU 7 HB3 0.02 -0.08 0.11 -0.04 1.99 1.99 1c5aA17 GLU 7 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 1c5aA17 GLU 7 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 1c5aA17 GLU 8 H 0.05 0.37 -0.16 -0.55 8.60 8.32 1c5aA17 GLU 8 HA 0.06 0.01 0.25 -0.75 4.29 3.85 1c5aA17 GLU 8 HB2 0.09 0.25 0.19 -0.04 2.09 2.58 1c5aA17 GLU 8 HB3 0.20 -0.03 0.09 -0.04 1.99 2.20 1c5aA17 GLU 8 HG2 0.05 -0.02 0.01 -0.04 2.34 2.35 1c5aA17 GLU 8 HG3 0.05 -0.04 0.07 -0.04 2.34 2.37 1c5aA17 GLU 9 H 0.08 0.37 -0.32 -0.55 8.60 8.18 1c5aA17 GLU 9 HA 0.23 0.10 0.84 -0.75 4.29 4.72 1c5aA17 GLU 9 HB2 0.04 0.33 0.17 -0.04 2.09 2.59 1c5aA17 GLU 9 HB3 0.01 -0.04 -0.10 -0.04 1.99 1.82 1c5aA17 GLU 9 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1c5aA17 GLU 9 HG3 0.09 -0.07 -0.04 -0.04 2.34 2.28 1c5aA17 ALA 10 H 0.05 0.30 0.01 -0.55 8.40 8.22 1c5aA17 ALA 10 HA 0.10 0.06 0.59 -0.75 4.34 4.33 1c5aA17 ALA 10 HB3 0.19 0.04 0.12 -0.04 1.41 1.72 1c5aA17 ALA 11 H 0.06 0.70 -0.09 -0.55 8.40 8.53 1c5aA17 ALA 11 HA -0.04 0.13 0.78 -0.75 4.34 4.46 1c5aA17 ALA 11 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.39 1c5aA17 LYS 12 H -0.03 0.29 -0.15 -0.55 8.42 7.98 1c5aA17 LYS 12 HA -0.13 0.06 0.52 -0.75 4.32 4.01 1c5aA17 LYS 12 HB2 -0.40 0.40 0.32 -0.04 1.87 2.15 1c5aA17 LYS 12 HB3 -0.78 -0.15 0.21 -0.04 1.79 1.03 1c5aA17 LYS 12 HG2 -0.17 -0.01 0.02 -0.04 1.46 1.25 1c5aA17 LYS 12 HG3 -0.11 -0.01 0.01 -0.04 1.46 1.30 1c5aA17 LYS 12 HD2 -0.30 -0.04 0.06 -0.04 1.69 1.37 1c5aA17 LYS 12 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.58 1c5aA17 LYS 12 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1c5aA17 LYS 12 HE3 0.04 0.20 0.15 -0.04 2.99 3.33 1c5aA17 TYR 13 H 0.15 0.74 -0.02 -0.55 8.29 8.61 1c5aA17 TYR 13 HA -0.09 0.10 0.29 -0.75 4.56 4.10 1c5aA17 TYR 13 HB2 -0.05 0.03 0.09 -0.04 3.06 3.09 1c5aA17 TYR 13 HB3 -0.04 -0.04 -0.00 -0.04 2.98 2.86 1c5aA17 TYR 13 HD2 -0.03 -0.04 -0.17 -0.04 7.15 6.87 1c5aA17 TYR 13 HE2 0.08 0.06 0.03 -0.04 6.85 6.98 1c5aA17 LYS 14 H -0.07 0.06 -0.47 -0.55 8.42 7.38 1c5aA17 LYS 14 HA -0.01 0.08 0.62 -0.75 4.32 4.26 1c5aA17 LYS 14 HB2 -0.23 0.03 0.02 -0.04 1.87 1.64 1c5aA17 LYS 14 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.77 1c5aA17 LYS 14 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 1c5aA17 LYS 14 HG3 -0.06 0.02 0.02 -0.04 1.46 1.39 1c5aA17 LYS 14 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 1c5aA17 LYS 14 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1c5aA17 LYS 14 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1c5aA17 LYS 14 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 1c5aA17 TYR 15 H -0.19 0.83 -0.00 -0.55 8.29 8.37 1c5aA17 TYR 15 HA -0.02 0.06 0.68 -0.75 4.56 4.53 1c5aA17 TYR 15 HB2 -0.04 0.17 0.27 -0.04 3.06 3.42 1c5aA17 TYR 15 HB3 -0.03 -0.15 0.16 -0.04 2.98 2.92 1c5aA17 TYR 15 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.10 1c5aA17 TYR 15 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 1c5aA17 ALA 16 H 0.05 0.56 -0.31 -0.55 8.40 8.15 1c5aA17 ALA 16 HA -0.10 0.21 0.00 -0.75 4.34 3.71 1c5aA17 ALA 16 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1c5aA17 MET 17 H -0.01 0.15 0.05 -0.55 8.47 8.11 1c5aA17 MET 17 HA -0.03 0.13 0.51 -0.75 4.52 4.37 1c5aA17 MET 17 HB2 -0.01 0.05 0.10 -0.04 2.15 2.25 1c5aA17 MET 17 HB3 -0.01 -0.01 0.06 -0.04 2.03 2.03 1c5aA17 MET 17 HG2 0.00 0.04 -0.02 -0.04 2.63 2.61 1c5aA17 MET 17 HG3 0.00 -0.04 -0.10 -0.04 2.56 2.38 1c5aA17 MET 17 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 1c5aA17 LEU 18 H -0.01 0.21 -0.24 -0.55 8.37 7.78 1c5aA17 LEU 18 HA -0.02 0.02 0.43 -0.75 4.35 4.03 1c5aA17 LEU 18 HB2 0.01 0.16 0.06 -0.04 1.64 1.83 1c5aA17 LEU 18 HB3 -0.02 0.00 -0.10 -0.04 1.64 1.48 1c5aA17 LEU 18 HG -0.02 -0.05 -0.06 -0.04 1.64 1.48 1c5aA17 LEU 18 HD13 -0.09 0.01 -0.04 -0.04 0.93 0.77 1c5aA17 LEU 18 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 1c5aA17 LYS 19 H -0.07 0.74 0.03 -0.55 8.42 8.56 1c5aA17 LYS 19 HA -0.27 0.00 0.55 -0.75 4.32 3.85 1c5aA17 LYS 19 HB2 -0.19 0.25 -0.12 -0.04 1.87 1.78 1c5aA17 LYS 19 HB3 -0.27 0.07 -0.09 -0.04 1.79 1.47 1c5aA17 LYS 19 HG2 -1.01 -0.08 -0.11 -0.04 1.46 0.21 1c5aA17 LYS 19 HG3 -0.66 0.06 -0.10 -0.04 1.46 0.71 1c5aA17 LYS 19 HD2 -0.65 -0.01 -0.47 -0.04 1.69 0.51 1c5aA17 LYS 19 HD3 -1.09 -0.01 -0.12 -0.04 1.68 0.41 1c5aA17 LYS 19 HE2 -0.86 -0.03 -0.02 -0.04 2.99 2.03 1c5aA17 LYS 19 HE3 -0.47 0.01 -0.05 -0.04 2.99 2.44 1c5aA17 LYS 20 H -0.20 0.47 -0.25 -0.55 8.42 7.89 1c5aA17 LYS 20 HA -0.18 0.06 0.61 -0.75 4.32 4.06 1c5aA17 LYS 20 HB2 -0.10 0.19 0.15 -0.04 1.87 2.07 1c5aA17 LYS 20 HB3 -0.05 0.02 0.10 -0.04 1.79 1.82 1c5aA17 LYS 20 HG2 0.01 -0.01 0.05 -0.04 1.46 1.48 1c5aA17 LYS 20 HG3 -0.00 0.00 0.00 -0.04 1.46 1.42 1c5aA17 LYS 20 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1c5aA17 LYS 20 HD3 0.03 -0.02 -0.17 -0.04 1.68 1.48 1c5aA17 LYS 20 HE2 0.12 0.02 -0.03 -0.04 2.99 3.05 1c5aA17 LYS 20 HE3 0.13 0.00 -0.04 -0.04 2.99 3.03 1c5aA17 CYS 21 H -0.06 0.62 -0.09 -0.55 8.50 8.42 1c5aA17 CYS 21 HA 0.04 0.03 0.52 -0.75 4.58 4.41 1c5aA17 CYS 21 HB2 0.03 0.09 0.15 -0.04 2.97 3.20 1c5aA17 CYS 21 HB3 0.02 0.14 0.19 -0.04 2.97 3.27 1c5aA17 CYS 22 H -0.10 0.56 -0.15 -0.55 8.50 8.27 1c5aA17 CYS 22 HA -0.07 0.10 0.16 -0.75 4.58 4.02 1c5aA17 CYS 22 HB2 -0.13 0.00 0.18 -0.04 2.97 2.98 1c5aA17 CYS 22 HB3 -0.30 0.23 0.12 -0.04 2.97 2.97 1c5aA17 TYR 23 H -0.12 0.51 -0.26 -0.55 8.29 7.87 1c5aA17 TYR 23 HA -0.31 0.00 0.23 -0.75 4.56 3.73 1c5aA17 TYR 23 HB2 -0.21 0.05 0.15 -0.04 3.06 3.01 1c5aA17 TYR 23 HB3 -0.24 -0.02 0.06 -0.04 2.98 2.73 1c5aA17 TYR 23 HD2 -0.12 -0.11 -0.18 -0.04 7.15 6.71 1c5aA17 TYR 23 HE2 -0.03 -0.02 -0.03 -0.04 6.85 6.73 1c5aA17 ASP 24 H -0.24 0.64 -0.13 -0.55 8.40 8.12 1c5aA17 ASP 24 HA -0.48 0.02 0.59 -0.75 4.63 4.00 1c5aA17 ASP 24 HB2 -0.03 0.10 0.11 -0.04 2.71 2.85 1c5aA17 ASP 24 HB3 0.15 -0.06 0.01 -0.04 2.70 2.76 1c5aA17 GLY 25 H -0.81 0.47 -0.18 -0.55 8.43 7.35 1c5aA17 GLY 25 HA2 -1.09 -0.01 0.58 -0.51 4.01 2.99 1c5aA17 GLY 25 HA3 -0.80 0.09 0.34 -0.51 4.01 3.13 1c5aA17 ALA 26 H -0.30 0.56 -0.06 -0.55 8.40 8.05 1c5aA17 ALA 26 HA -0.11 0.05 0.30 -0.75 4.34 3.82 1c5aA17 ALA 26 HB3 -0.19 -0.02 0.02 -0.04 1.41 1.18 1c5aA17 TYR 27 H -0.47 0.46 -0.31 -0.55 8.29 7.42 1c5aA17 TYR 27 HA -0.04 0.03 0.65 -0.75 4.56 4.44 1c5aA17 TYR 27 HB2 -0.03 0.09 0.14 -0.04 3.06 3.22 1c5aA17 TYR 27 HB3 -0.02 -0.07 0.01 -0.04 2.98 2.86 1c5aA17 TYR 27 HD2 -0.02 -0.01 0.03 -0.04 7.15 7.10 1c5aA17 TYR 27 HE2 -0.00 -0.07 -0.04 -0.04 6.85 6.70 1c5aA17 ARG 28 H 0.04 0.48 -0.05 -0.55 8.46 8.37 1c5aA17 ARG 28 HA 0.02 0.03 0.55 -0.75 4.34 4.18 1c5aA17 ARG 28 HB2 -0.00 0.03 0.10 -0.04 1.90 1.99 1c5aA17 ARG 28 HB3 0.01 -0.05 0.15 -0.04 1.80 1.87 1c5aA17 ARG 28 HG2 -0.00 0.01 -0.04 -0.04 1.67 1.60 1c5aA17 ARG 28 HG3 0.00 0.05 -0.17 -0.04 1.67 1.52 1c5aA17 ARG 28 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1c5aA17 ARG 28 HD3 -0.01 -0.05 -0.10 -0.04 3.22 3.01 1c5aA17 ASN 29 H 0.05 0.20 0.17 -0.55 8.53 8.40 1c5aA17 ASN 29 HA 0.03 0.06 0.60 -0.75 4.76 4.69 1c5aA17 ASN 29 HB2 0.06 0.11 0.10 -0.04 2.88 3.10 1c5aA17 ASN 29 HB3 0.04 0.06 0.06 -0.04 2.79 2.91 1c5aA17 ASN 29 HD21 0.02 0.02 0.08 -0.04 7.03 7.12 1c5aA17 ASN 29 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 1c5aA17 ASP 30 H 0.01 0.09 0.13 -0.55 8.40 8.08 1c5aA17 ASP 30 HA 0.00 0.14 0.39 -0.75 4.63 4.42 1c5aA17 ASP 30 HB2 0.00 0.04 0.03 -0.04 2.71 2.74 1c5aA17 ASP 30 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 1c5aA17 ASP 31 H 0.01 -0.13 -0.07 -0.55 8.40 7.66 1c5aA17 ASP 31 HA 0.00 0.27 0.82 -0.75 4.63 4.97 1c5aA17 ASP 31 HB2 0.01 -0.07 -0.02 -0.04 2.71 2.59 1c5aA17 ASP 31 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 1c5aA17 GLU 32 H 0.02 -0.11 0.03 -0.55 8.60 7.99 1c5aA17 GLU 32 HA 0.01 0.06 0.51 -0.75 4.29 4.12 1c5aA17 GLU 32 HB2 0.04 0.02 0.04 -0.04 2.09 2.14 1c5aA17 GLU 32 HB3 0.03 0.00 0.08 -0.04 1.99 2.05 1c5aA17 GLU 32 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 1c5aA17 GLU 32 HG3 0.02 -0.08 0.05 -0.04 2.34 2.28 1c5aA17 THR 33 H 0.01 0.07 0.18 -0.55 8.28 7.99 1c5aA17 THR 33 HA 0.00 0.36 0.96 -0.75 4.39 4.96 1c5aA17 THR 33 HB -0.01 0.17 0.00 -0.04 4.32 4.45 1c5aA17 THR 33 HG23 0.00 -0.04 -0.01 -0.04 1.22 1.13 1c5aA17 CYS 34 H 0.00 0.22 0.15 -0.55 8.50 8.32 1c5aA17 CYS 34 HA 0.16 0.17 0.16 -0.75 4.58 4.32 1c5aA17 CYS 34 HB2 0.02 -0.07 0.16 -0.04 2.97 3.04 1c5aA17 CYS 34 HB3 0.15 0.06 0.01 -0.04 2.97 3.15 1c5aA17 GLU 35 H 0.02 0.13 0.02 -0.55 8.60 8.22 1c5aA17 GLU 35 HA -0.04 0.14 0.36 -0.75 4.29 4.00 1c5aA17 GLU 35 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 1c5aA17 GLU 35 HB3 0.01 0.01 0.01 -0.04 1.99 1.97 1c5aA17 GLU 35 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 1c5aA17 GLU 35 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 1c5aA17 GLU 36 H -0.01 0.08 -0.42 -0.55 8.60 7.71 1c5aA17 GLU 36 HA -0.02 0.12 0.61 -0.75 4.29 4.24 1c5aA17 GLU 36 HB2 -0.00 -0.01 0.05 -0.04 2.09 2.08 1c5aA17 GLU 36 HB3 0.00 0.16 0.15 -0.04 1.99 2.26 1c5aA17 GLU 36 HG2 -0.00 0.04 -0.16 -0.04 2.34 2.17 1c5aA17 GLU 36 HG3 -0.01 0.02 0.01 -0.04 2.34 2.33 1c5aA17 ARG 37 H -0.00 0.50 0.04 -0.55 8.46 8.45 1c5aA17 ARG 37 HA -0.02 0.03 0.57 -0.75 4.34 4.17 1c5aA17 ARG 37 HB2 0.08 0.14 0.14 -0.04 1.90 2.22 1c5aA17 ARG 37 HB3 0.10 0.01 0.01 -0.04 1.80 1.88 1c5aA17 ARG 37 HG2 0.06 -0.07 0.04 -0.04 1.67 1.65 1c5aA17 ARG 37 HG3 0.07 0.09 -0.04 -0.04 1.67 1.75 1c5aA17 ARG 37 HD2 0.18 0.02 0.00 -0.04 3.22 3.38 1c5aA17 ARG 37 HD3 0.10 -0.09 -0.02 -0.04 3.22 3.17 1c5aA17 ALA 38 H -0.25 0.71 0.02 -0.55 8.40 8.34 1c5aA17 ALA 38 HA -0.46 -0.02 0.68 -0.75 4.34 3.78 1c5aA17 ALA 38 HB3 -0.93 0.01 0.08 -0.04 1.41 0.52 1c5aA17 ALA 39 H -0.10 0.36 -0.41 -0.55 8.40 7.70 1c5aA17 ALA 39 HA -0.07 0.09 0.50 -0.75 4.34 4.10 1c5aA17 ALA 39 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1c5aA17 ARG 40 H -0.08 0.38 -0.13 -0.55 8.46 8.08 1c5aA17 ARG 40 HA -0.04 0.06 0.70 -0.75 4.34 4.30 1c5aA17 ARG 40 HB2 -0.05 0.21 0.27 -0.04 1.90 2.29 1c5aA17 ARG 40 HB3 -0.02 -0.08 0.05 -0.04 1.80 1.71 1c5aA17 ARG 40 HG2 -0.02 -0.04 0.05 -0.04 1.67 1.62 1c5aA17 ARG 40 HG3 -0.03 0.05 0.04 -0.04 1.67 1.69 1c5aA17 ARG 40 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.18 1c5aA17 ARG 40 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1c5aA17 ILE 41 H -0.16 0.67 0.20 -0.55 8.25 8.42 1c5aA17 ILE 41 HA -0.05 -0.00 0.73 -0.75 4.18 4.10 1c5aA17 ILE 41 HB -0.47 0.00 0.08 -0.04 1.89 1.46 1c5aA17 ILE 41 HG12 0.13 -0.01 -0.03 -0.04 1.49 1.54 1c5aA17 ILE 41 HG13 -0.01 0.00 -0.05 -0.04 1.21 1.12 1c5aA17 ILE 41 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1c5aA17 ILE 41 HD13 -0.17 0.11 -0.12 -0.04 0.88 0.66 1c5aA17 LYS 42 H -0.04 0.33 0.13 -0.55 8.42 8.29 1c5aA17 LYS 42 HA -0.05 0.16 0.28 -0.75 4.32 3.96 1c5aA17 LYS 42 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 1c5aA17 LYS 42 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1c5aA17 LYS 42 HG2 -0.03 -0.00 -0.06 -0.04 1.46 1.32 1c5aA17 LYS 42 HG3 -0.04 0.20 -0.23 -0.04 1.46 1.35 1c5aA17 LYS 42 HD2 -0.02 -0.09 0.01 -0.04 1.69 1.55 1c5aA17 LYS 42 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1c5aA17 LYS 42 HE2 -0.01 -0.07 0.05 -0.04 2.99 2.92 1c5aA17 LYS 42 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.89 1c5aA17 ILE 43 H -0.02 0.08 -0.30 -0.55 8.25 7.47 1c5aA17 ILE 43 HA -0.01 0.07 0.03 -0.75 4.18 3.52 1c5aA17 ILE 43 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 1c5aA17 ILE 43 HG12 0.01 -0.06 0.04 -0.04 1.49 1.44 1c5aA17 ILE 43 HG13 0.02 0.03 0.00 -0.04 1.21 1.23 1c5aA17 ILE 43 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 1c5aA17 ILE 43 HD13 0.00 0.02 0.00 -0.04 0.88 0.86 1c5aA17 GLY 44 H -0.01 0.11 -0.05 -0.55 8.43 7.94 1c5aA17 GLY 44 HA2 -0.01 0.24 0.49 -0.51 4.01 4.22 1c5aA17 GLY 44 HA3 -0.01 -0.02 0.36 -0.51 4.01 3.83 1c5aA17 PRO 45 HA -0.01 0.14 0.41 -0.51 4.44 4.47 1c5aA17 PRO 45 HB2 -0.02 -0.05 0.14 -0.04 2.28 2.30 1c5aA17 PRO 45 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1c5aA17 PRO 45 HG2 -0.02 0.08 0.11 -0.04 2.03 2.15 1c5aA17 PRO 45 HG3 -0.01 0.11 0.09 -0.04 2.03 2.17 1c5aA17 PRO 45 HD2 -0.02 0.09 0.24 -0.04 3.68 3.94 1c5aA17 PRO 45 HD3 -0.02 0.24 0.21 -0.04 3.65 4.04 1c5aA17 LYS 46 H -0.03 0.18 -0.03 -0.55 8.42 7.99 1c5aA17 LYS 46 HA -0.01 0.08 0.52 -0.75 4.32 4.16 1c5aA17 LYS 46 HB2 -0.06 0.00 0.06 -0.04 1.87 1.84 1c5aA17 LYS 46 HB3 -0.05 0.04 -0.03 -0.04 1.79 1.71 1c5aA17 LYS 46 HG2 -0.04 0.01 0.04 -0.04 1.46 1.43 1c5aA17 LYS 46 HG3 -0.06 0.01 0.03 -0.04 1.46 1.39 1c5aA17 LYS 46 HD2 -0.18 0.01 0.00 -0.04 1.69 1.49 1c5aA17 LYS 46 HD3 -0.15 0.01 -0.01 -0.04 1.68 1.49 1c5aA17 LYS 46 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.86 1c5aA17 LYS 46 HE3 -0.11 0.01 -0.00 -0.04 2.99 2.85 1c5aA17 CYS 47 H -0.00 0.06 -0.52 -0.55 8.50 7.49 1c5aA17 CYS 47 HA 0.04 0.07 0.51 -0.75 4.58 4.44 1c5aA17 CYS 47 HB2 0.01 -0.04 0.00 -0.04 2.97 2.90 1c5aA17 CYS 47 HB3 0.02 0.13 0.16 -0.04 2.97 3.23 1c5aA17 VAL 48 H 0.01 0.47 0.06 -0.55 8.24 8.23 1c5aA17 VAL 48 HA 0.04 0.06 0.44 -0.75 4.13 3.92 1c5aA17 VAL 48 HB 0.01 -0.02 -0.02 -0.04 2.12 2.04 1c5aA17 VAL 48 HG13 -0.07 0.03 0.09 -0.04 0.97 0.97 1c5aA17 VAL 48 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 1c5aA17 LYS 49 H 0.03 0.52 -0.18 -0.55 8.42 8.25 1c5aA17 LYS 49 HA 0.05 0.02 0.50 -0.75 4.32 4.14 1c5aA17 LYS 49 HB2 0.02 0.02 0.15 -0.04 1.87 2.01 1c5aA17 LYS 49 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 1c5aA17 LYS 49 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 1c5aA17 LYS 49 HG3 0.01 0.19 0.06 -0.04 1.46 1.68 1c5aA17 LYS 49 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 1c5aA17 LYS 49 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.57 1c5aA17 LYS 49 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1c5aA17 LYS 49 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.92 1c5aA17 ALA 50 H 0.04 0.65 -0.02 -0.55 8.40 8.53 1c5aA17 ALA 50 HA 0.04 -0.05 0.37 -0.75 4.34 3.95 1c5aA17 ALA 50 HB3 0.01 0.00 0.15 -0.04 1.41 1.52 1c5aA17 PHE 51 H 0.18 0.72 -0.22 -0.55 8.34 8.46 1c5aA17 PHE 51 HA 0.01 0.09 0.41 -0.75 4.62 4.37 1c5aA17 PHE 51 HB2 0.00 0.09 -0.02 -0.04 3.15 3.18 1c5aA17 PHE 51 HB3 0.02 0.08 0.16 -0.04 3.06 3.27 1c5aA17 PHE 51 HD2 0.01 -0.05 -0.19 -0.04 7.28 7.01 1c5aA17 PHE 51 HE2 0.01 -0.04 -0.08 -0.04 7.38 7.23 1c5aA17 PHE 51 HZ 0.02 0.05 -0.15 -0.04 7.32 7.21 1c5aA17 LYS 52 H 0.24 0.75 0.01 -0.55 8.42 8.87 1c5aA17 LYS 52 HA 0.27 -0.03 0.38 -0.75 4.32 4.18 1c5aA17 LYS 52 HB2 0.14 0.05 0.15 -0.04 1.87 2.17 1c5aA17 LYS 52 HB3 0.24 -0.06 0.04 -0.04 1.79 1.97 1c5aA17 LYS 52 HG2 0.15 -0.12 -0.04 -0.04 1.46 1.41 1c5aA17 LYS 52 HG3 0.12 0.29 0.09 -0.04 1.46 1.92 1c5aA17 LYS 52 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.68 1c5aA17 LYS 52 HD3 0.11 -0.06 -0.02 -0.04 1.68 1.66 1c5aA17 LYS 52 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1c5aA17 LYS 52 HE3 0.02 0.02 -0.08 -0.04 2.99 2.90 1c5aA17 ASP 53 H 0.11 0.56 -0.15 -0.55 8.40 8.38 1c5aA17 ASP 53 HA 0.13 0.11 0.57 -0.75 4.63 4.69 1c5aA17 ASP 53 HB2 0.05 0.08 0.11 -0.04 2.71 2.91 1c5aA17 ASP 53 HB3 0.04 -0.03 0.03 -0.04 2.70 2.70 1c5aA17 CYS 54 H 0.05 0.61 0.07 -0.55 8.50 8.69 1c5aA17 CYS 54 HA 0.04 -0.01 0.62 -0.75 4.58 4.48 1c5aA17 CYS 54 HB2 -0.03 0.23 0.26 -0.04 2.97 3.39 1c5aA17 CYS 54 HB3 -0.06 0.00 -0.07 -0.04 2.97 2.80 1c5aA17 CYS 55 H 0.01 0.67 -0.13 -0.55 8.50 8.50 1c5aA17 CYS 55 HA -0.04 0.18 0.41 -0.75 4.58 4.38 1c5aA17 CYS 55 HB2 0.03 0.15 0.11 -0.04 2.97 3.22 1c5aA17 CYS 55 HB3 0.10 -0.00 0.12 -0.04 2.97 3.14 1c5aA17 TYR 56 H 0.24 0.61 -0.05 -0.55 8.29 8.54 1c5aA17 TYR 56 HA 0.02 -0.00 0.64 -0.75 4.56 4.46 1c5aA17 TYR 56 HB2 0.02 0.14 0.24 -0.04 3.06 3.42 1c5aA17 TYR 56 HB3 0.02 -0.04 -0.00 -0.04 2.98 2.92 1c5aA17 TYR 56 HD2 0.03 0.20 0.07 -0.04 7.15 7.40 1c5aA17 TYR 56 HE2 0.02 -0.05 0.01 -0.04 6.85 6.79 1c5aA17 ILE 57 H 0.12 0.53 -0.09 -0.55 8.25 8.26 1c5aA17 ILE 57 HA 0.05 0.00 0.55 -0.75 4.18 4.03 1c5aA17 ILE 57 HB 0.03 0.14 0.19 -0.04 1.89 2.21 1c5aA17 ILE 57 HG12 0.07 0.30 0.13 -0.04 1.49 1.94 1c5aA17 ILE 57 HG13 0.05 -0.06 0.02 -0.04 1.21 1.17 1c5aA17 ILE 57 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 1c5aA17 ILE 57 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.83 1c5aA17 ALA 58 H 0.00 0.71 -0.07 -0.55 8.40 8.50 1c5aA17 ALA 58 HA -0.02 0.01 0.50 -0.75 4.34 4.08 1c5aA17 ALA 58 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 1c5aA17 ASN 59 H -0.03 0.59 -0.13 -0.55 8.53 8.41 1c5aA17 ASN 59 HA -0.03 0.05 0.61 -0.75 4.76 4.64 1c5aA17 ASN 59 HB2 -0.10 0.07 0.18 -0.04 2.88 2.98 1c5aA17 ASN 59 HB3 -0.06 -0.06 0.07 -0.04 2.79 2.69 1c5aA17 ASN 59 HD21 -0.14 0.67 0.03 -0.04 7.03 7.55 1c5aA17 ASN 59 HD22 -0.18 -0.20 -0.00 -0.04 7.74 7.32 1c5aA17 GLN 60 H 0.02 0.57 -0.09 -0.55 8.47 8.42 1c5aA17 GLN 60 HA 0.02 0.01 0.66 -0.75 4.36 4.30 1c5aA17 GLN 60 HB2 0.03 0.12 0.22 -0.04 2.15 2.48 1c5aA17 GLN 60 HB3 0.03 -0.05 0.05 -0.04 2.02 2.00 1c5aA17 GLN 60 HG2 0.08 0.25 0.08 -0.04 2.40 2.77 1c5aA17 GLN 60 HG3 0.06 -0.07 0.01 -0.04 2.39 2.35 1c5aA17 GLN 60 HE21 0.05 0.01 -0.10 -0.04 6.97 6.89 1c5aA17 GLN 60 HE22 0.05 -0.03 -0.01 -0.04 7.69 7.65 1c5aA17 VAL 61 H 0.00 0.73 0.03 -0.55 8.24 8.45 1c5aA17 VAL 61 HA 0.00 -0.01 0.50 -0.75 4.13 3.87 1c5aA17 VAL 61 HB -0.01 0.11 0.21 -0.04 2.12 2.40 1c5aA17 VAL 61 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.89 1c5aA17 VAL 61 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 1c5aA17 ARG 62 H -0.01 0.57 -0.09 -0.55 8.46 8.38 1c5aA17 ARG 62 HA -0.00 0.01 0.47 -0.75 4.34 4.06 1c5aA17 ARG 62 HB2 -0.01 0.07 0.16 -0.04 1.90 2.08 1c5aA17 ARG 62 HB3 -0.01 0.07 0.16 -0.04 1.80 1.97 1c5aA17 ARG 62 HG2 -0.01 -0.01 -0.09 -0.04 1.67 1.52 1c5aA17 ARG 62 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.64 1c5aA17 ARG 62 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1c5aA17 ARG 62 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 1c5aA17 ALA 63 H -0.00 0.43 -0.20 -0.55 8.40 8.08 1c5aA17 ALA 63 HA 0.00 0.02 0.62 -0.75 4.34 4.23 1c5aA17 ALA 63 HB3 0.01 -0.02 0.13 -0.04 1.41 1.48 1c5aA17 GLU 64 H 0.00 0.71 0.05 -0.55 8.60 8.82 1c5aA17 GLU 64 HA 0.00 -0.02 0.57 -0.75 4.29 4.10 1c5aA17 GLU 64 HB2 0.00 0.01 0.13 -0.04 2.09 2.19 1c5aA17 GLU 64 HB3 0.00 -0.04 0.00 -0.04 1.99 1.92 1c5aA17 GLU 64 HG2 0.01 -0.07 0.01 -0.04 2.34 2.25 1c5aA17 GLU 64 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1c5aA17 GLN 65 H -0.00 0.60 -0.00 -0.55 8.47 8.52 1c5aA17 GLN 65 HA -0.00 -0.06 0.19 -0.75 4.36 3.74 1c5aA17 GLN 65 HB2 -0.00 0.07 -0.21 -0.04 2.15 1.96 1c5aA17 GLN 65 HB3 -0.00 -0.13 0.06 -0.04 2.02 1.91 1c5aA17 GLN 65 HG2 -0.00 -0.12 0.02 -0.04 2.40 2.26 1c5aA17 GLN 65 HG3 -0.00 0.20 -0.08 -0.04 2.39 2.47 1c5aA17 GLN 65 HE21 -0.00 0.77 0.13 -0.04 6.97 7.83 1c5aA17 GLN 65 HE22 -0.00 -0.19 0.02 -0.04 7.69 7.48