============================================================================= 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 12.948 -55.343 -10.914 -99.200 -91.000 TYR 15 0.840 9.200 -55.889 -2.007 -99.200 -91.000 TYR 23 0.840 13.014 -49.149 -10.802 -99.200 -91.000 TYR 27 0.840 12.252 -43.864 -15.768 -99.200 -91.000 PHE 51 1.000 8.557 -40.498 -5.524 -99.200 -91.000 TYR 56 0.840 18.344 -38.064 -0.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c5aA19 MET 1 HA -0.41 0.01 0.20 -0.75 4.52 3.56 1c5aA19 MET 1 HB2 -0.09 -0.07 0.04 -0.04 2.15 1.99 1c5aA19 MET 1 HB3 -0.12 -0.01 -0.05 -0.04 2.03 1.82 1c5aA19 MET 1 HG2 -0.15 0.02 -0.02 -0.04 2.63 2.44 1c5aA19 MET 1 HG3 -0.05 -0.00 -0.01 -0.04 2.56 2.45 1c5aA19 MET 1 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 1c5aA19 LEU 2 H -0.06 0.24 0.07 -0.55 8.37 8.08 1c5aA19 LEU 2 HA -0.04 0.18 0.97 -0.75 4.35 4.71 1c5aA19 LEU 2 HB2 -0.04 0.12 -0.22 -0.04 1.64 1.46 1c5aA19 LEU 2 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 1c5aA19 LEU 2 HG -0.01 -0.28 -0.06 -0.04 1.64 1.25 1c5aA19 LEU 2 HD13 -0.02 0.04 0.06 -0.04 0.93 0.97 1c5aA19 LEU 2 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.83 1c5aA19 GLN 3 H -0.01 0.27 0.16 -0.55 8.47 8.34 1c5aA19 GLN 3 HA 0.01 0.13 0.39 -0.75 4.36 4.15 1c5aA19 GLN 3 HB2 -0.00 0.10 0.14 -0.04 2.15 2.35 1c5aA19 GLN 3 HB3 0.00 -0.04 0.15 -0.04 2.02 2.09 1c5aA19 GLN 3 HG2 0.01 -0.02 -0.11 -0.04 2.40 2.24 1c5aA19 GLN 3 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 1c5aA19 GLN 3 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1c5aA19 GLN 3 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 1c5aA19 LYS 4 H 0.00 0.13 -0.03 -0.55 8.42 7.98 1c5aA19 LYS 4 HA 0.02 0.10 0.41 -0.75 4.32 4.09 1c5aA19 LYS 4 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1c5aA19 LYS 4 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1c5aA19 LYS 4 HG2 0.02 0.00 -0.13 -0.04 1.46 1.31 1c5aA19 LYS 4 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 1c5aA19 LYS 4 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1c5aA19 LYS 4 HD3 0.01 0.00 -0.02 -0.04 1.68 1.62 1c5aA19 LYS 4 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1c5aA19 LYS 4 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1c5aA19 LYS 5 H 0.01 0.10 -0.40 -0.55 8.42 7.58 1c5aA19 LYS 5 HA 0.03 0.05 0.61 -0.75 4.32 4.26 1c5aA19 LYS 5 HB2 0.01 0.06 0.07 -0.04 1.87 1.97 1c5aA19 LYS 5 HB3 0.02 0.04 -0.03 -0.04 1.79 1.77 1c5aA19 LYS 5 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 1c5aA19 LYS 5 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.38 1c5aA19 LYS 5 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 1c5aA19 LYS 5 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 1c5aA19 LYS 5 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 1c5aA19 LYS 5 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 1c5aA19 ILE 6 H 0.03 0.43 -0.01 -0.55 8.25 8.16 1c5aA19 ILE 6 HA 0.06 0.04 0.64 -0.75 4.18 4.16 1c5aA19 ILE 6 HB 0.06 0.05 0.02 -0.04 1.89 1.98 1c5aA19 ILE 6 HG12 0.06 -0.01 -0.16 -0.04 1.49 1.34 1c5aA19 ILE 6 HG13 0.04 0.10 0.08 -0.04 1.21 1.38 1c5aA19 ILE 6 HG23 0.10 -0.00 -0.02 -0.04 0.93 0.97 1c5aA19 ILE 6 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 1c5aA19 GLU 7 H 0.05 0.52 -0.13 -0.55 8.60 8.49 1c5aA19 GLU 7 HA 0.07 0.04 0.36 -0.75 4.29 4.00 1c5aA19 GLU 7 HB2 0.03 0.05 0.16 -0.04 2.09 2.30 1c5aA19 GLU 7 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.96 1c5aA19 GLU 7 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1c5aA19 GLU 7 HG3 0.04 0.01 -0.03 -0.04 2.34 2.32 1c5aA19 GLU 8 H 0.05 0.74 0.09 -0.55 8.60 8.93 1c5aA19 GLU 8 HA 0.08 -0.01 0.38 -0.75 4.29 3.98 1c5aA19 GLU 8 HB2 0.06 0.01 0.06 -0.04 2.09 2.18 1c5aA19 GLU 8 HB3 0.10 -0.03 0.08 -0.04 1.99 2.09 1c5aA19 GLU 8 HG2 0.05 -0.03 0.03 -0.04 2.34 2.34 1c5aA19 GLU 8 HG3 0.04 0.18 0.09 -0.04 2.34 2.61 1c5aA19 GLU 9 H 0.08 0.39 -0.43 -0.55 8.60 8.10 1c5aA19 GLU 9 HA 0.29 0.09 0.87 -0.75 4.29 4.79 1c5aA19 GLU 9 HB2 0.04 0.04 0.20 -0.04 2.09 2.33 1c5aA19 GLU 9 HB3 0.02 -0.07 -0.03 -0.04 1.99 1.86 1c5aA19 GLU 9 HG2 0.03 0.37 0.07 -0.04 2.34 2.77 1c5aA19 GLU 9 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.25 1c5aA19 ALA 10 H 0.09 0.62 0.16 -0.55 8.40 8.72 1c5aA19 ALA 10 HA 0.15 0.02 0.43 -0.75 4.34 4.18 1c5aA19 ALA 10 HB3 0.22 0.01 0.09 -0.04 1.41 1.68 1c5aA19 ALA 11 H 0.10 0.87 -0.06 -0.55 8.40 8.77 1c5aA19 ALA 11 HA -0.02 0.12 0.78 -0.75 4.34 4.46 1c5aA19 ALA 11 HB3 0.02 -0.03 0.05 -0.04 1.41 1.41 1c5aA19 LYS 12 H 0.07 0.29 -0.18 -0.55 8.42 8.04 1c5aA19 LYS 12 HA -0.08 0.06 0.38 -0.75 4.32 3.93 1c5aA19 LYS 12 HB2 -0.13 0.28 0.25 -0.04 1.87 2.23 1c5aA19 LYS 12 HB3 -0.46 -0.13 0.20 -0.04 1.79 1.36 1c5aA19 LYS 12 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.33 1c5aA19 LYS 12 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.33 1c5aA19 LYS 12 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 1c5aA19 LYS 12 HD3 0.10 0.24 0.17 -0.04 1.68 2.15 1c5aA19 LYS 12 HE2 -0.11 -0.06 0.08 -0.04 2.99 2.85 1c5aA19 LYS 12 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 1c5aA19 TYR 13 H 0.16 0.68 0.01 -0.55 8.29 8.59 1c5aA19 TYR 13 HA -0.06 0.06 0.19 -0.75 4.56 4.00 1c5aA19 TYR 13 HB2 -0.03 0.05 0.07 -0.04 3.06 3.11 1c5aA19 TYR 13 HB3 -0.02 -0.03 0.05 -0.04 2.98 2.94 1c5aA19 TYR 13 HD2 0.00 -0.06 -0.21 -0.04 7.15 6.84 1c5aA19 TYR 13 HE2 0.10 0.07 0.02 -0.04 6.85 7.00 1c5aA19 LYS 14 H -0.13 0.05 -0.70 -0.55 8.42 7.09 1c5aA19 LYS 14 HA -0.04 0.08 0.56 -0.75 4.32 4.17 1c5aA19 LYS 14 HB2 -0.33 0.01 0.08 -0.04 1.87 1.59 1c5aA19 LYS 14 HB3 -0.10 0.01 0.01 -0.04 1.79 1.67 1c5aA19 LYS 14 HG2 -0.05 0.02 0.02 -0.04 1.46 1.41 1c5aA19 LYS 14 HG3 -0.10 -0.03 -0.02 -0.04 1.46 1.28 1c5aA19 LYS 14 HD2 -0.13 0.01 0.01 -0.04 1.69 1.54 1c5aA19 LYS 14 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 1c5aA19 LYS 14 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 1c5aA19 LYS 14 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 1c5aA19 TYR 15 H -0.55 0.38 -0.00 -0.55 8.29 7.57 1c5aA19 TYR 15 HA -0.02 0.15 0.90 -0.75 4.56 4.85 1c5aA19 TYR 15 HB2 -0.02 -0.14 0.18 -0.04 3.06 3.04 1c5aA19 TYR 15 HB3 -0.01 0.05 0.11 -0.04 2.98 3.09 1c5aA19 TYR 15 HD2 -0.01 -0.08 0.11 -0.04 7.15 7.13 1c5aA19 TYR 15 HE2 0.01 0.07 0.18 -0.04 6.85 7.07 1c5aA19 ALA 16 H 0.02 0.61 -0.45 -0.55 8.40 8.04 1c5aA19 ALA 16 HA -0.13 0.09 0.23 -0.75 4.34 3.78 1c5aA19 ALA 16 HB3 -0.04 0.08 0.07 -0.04 1.41 1.48 1c5aA19 MET 17 H 0.01 0.14 -0.18 -0.55 8.47 7.90 1c5aA19 MET 17 HA -0.02 0.12 0.49 -0.75 4.52 4.35 1c5aA19 MET 17 HB2 0.00 0.05 0.08 -0.04 2.15 2.25 1c5aA19 MET 17 HB3 0.01 -0.02 0.04 -0.04 2.03 2.02 1c5aA19 MET 17 HG2 -0.00 -0.03 -0.16 -0.04 2.63 2.40 1c5aA19 MET 17 HG3 0.00 0.02 0.03 -0.04 2.56 2.57 1c5aA19 MET 17 HE3 -0.00 -0.00 -0.04 -0.04 2.10 2.02 1c5aA19 LEU 18 H 0.02 0.27 -0.25 -0.55 8.37 7.86 1c5aA19 LEU 18 HA -0.03 0.03 0.47 -0.75 4.35 4.07 1c5aA19 LEU 18 HB2 -0.12 0.16 0.11 -0.04 1.64 1.75 1c5aA19 LEU 18 HB3 -0.13 0.02 -0.05 -0.04 1.64 1.43 1c5aA19 LEU 18 HG -0.05 -0.06 -0.02 -0.04 1.64 1.48 1c5aA19 LEU 18 HD13 -0.28 0.01 -0.02 -0.04 0.93 0.60 1c5aA19 LEU 18 HD23 -0.05 -0.01 -0.17 -0.04 0.89 0.63 1c5aA19 LYS 19 H 0.00 0.56 0.02 -0.55 8.42 8.44 1c5aA19 LYS 19 HA -0.23 0.02 0.63 -0.75 4.32 3.99 1c5aA19 LYS 19 HB2 -0.15 0.13 -0.28 -0.04 1.87 1.52 1c5aA19 LYS 19 HB3 -0.16 0.08 -0.06 -0.04 1.79 1.61 1c5aA19 LYS 19 HG2 -1.14 -0.06 -0.21 -0.04 1.46 0.01 1c5aA19 LYS 19 HG3 -0.77 0.04 -0.11 -0.04 1.46 0.58 1c5aA19 LYS 19 HD2 -0.66 -0.02 -0.06 -0.04 1.69 0.91 1c5aA19 LYS 19 HD3 -0.38 0.15 -0.06 -0.04 1.68 1.35 1c5aA19 LYS 19 HE2 -0.35 -0.03 -0.15 -0.04 2.99 2.41 1c5aA19 LYS 19 HE3 -1.09 0.01 -0.06 -0.04 2.99 1.81 1c5aA19 LYS 20 H -0.16 0.58 -0.26 -0.55 8.42 8.03 1c5aA19 LYS 20 HA -0.07 0.03 0.61 -0.75 4.32 4.13 1c5aA19 LYS 20 HB2 -0.06 0.09 0.13 -0.04 1.87 1.99 1c5aA19 LYS 20 HB3 -0.03 0.11 0.16 -0.04 1.79 1.98 1c5aA19 LYS 20 HG2 0.02 -0.05 -0.17 -0.04 1.46 1.22 1c5aA19 LYS 20 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1c5aA19 LYS 20 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1c5aA19 LYS 20 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1c5aA19 LYS 20 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1c5aA19 LYS 20 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1c5aA19 CYS 21 H -0.02 0.51 -0.08 -0.55 8.50 8.36 1c5aA19 CYS 21 HA 0.11 0.01 0.47 -0.75 4.58 4.42 1c5aA19 CYS 21 HB2 0.02 0.21 0.26 -0.04 2.97 3.42 1c5aA19 CYS 21 HB3 0.16 0.07 0.02 -0.04 2.97 3.18 1c5aA19 CYS 22 H -0.06 0.49 -0.20 -0.55 8.50 8.18 1c5aA19 CYS 22 HA -0.02 0.11 0.23 -0.75 4.58 4.15 1c5aA19 CYS 22 HB2 -0.09 -0.02 0.18 -0.04 2.97 3.00 1c5aA19 CYS 22 HB3 -0.24 0.16 0.13 -0.04 2.97 2.99 1c5aA19 TYR 23 H 0.00 0.52 -0.17 -0.55 8.29 8.08 1c5aA19 TYR 23 HA -0.01 -0.02 0.24 -0.75 4.56 4.02 1c5aA19 TYR 23 HB2 0.04 0.05 0.16 -0.04 3.06 3.26 1c5aA19 TYR 23 HB3 0.21 -0.03 0.08 -0.04 2.98 3.20 1c5aA19 TYR 23 HD2 -0.01 -0.09 -0.15 -0.04 7.15 6.85 1c5aA19 TYR 23 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1c5aA19 ASP 24 H 0.05 0.77 -0.09 -0.55 8.40 8.57 1c5aA19 ASP 24 HA 0.04 0.04 0.59 -0.75 4.63 4.55 1c5aA19 ASP 24 HB2 0.06 0.06 0.10 -0.04 2.71 2.88 1c5aA19 ASP 24 HB3 0.20 -0.05 -0.04 -0.04 2.70 2.77 1c5aA19 GLY 25 H -0.66 0.48 -0.19 -0.55 8.43 7.51 1c5aA19 GLY 25 HA2 -1.06 -0.03 0.50 -0.51 4.01 2.90 1c5aA19 GLY 25 HA3 -0.66 0.10 0.32 -0.51 4.01 3.26 1c5aA19 ALA 26 H -0.12 0.58 -0.03 -0.55 8.40 8.28 1c5aA19 ALA 26 HA -0.13 0.07 0.30 -0.75 4.34 3.83 1c5aA19 ALA 26 HB3 -0.20 -0.02 0.04 -0.04 1.41 1.19 1c5aA19 TYR 27 H 0.05 0.58 -0.16 -0.55 8.29 8.21 1c5aA19 TYR 27 HA -0.04 0.09 0.51 -0.75 4.56 4.36 1c5aA19 TYR 27 HB2 -0.03 0.12 0.21 -0.04 3.06 3.31 1c5aA19 TYR 27 HB3 -0.02 -0.09 0.15 -0.04 2.98 2.98 1c5aA19 TYR 27 HD2 -0.03 0.19 0.04 -0.04 7.15 7.31 1c5aA19 TYR 27 HE2 -0.09 -0.03 -0.02 -0.04 6.85 6.67 1c5aA19 ARG 28 H -0.04 0.66 -0.18 -0.55 8.46 8.35 1c5aA19 ARG 28 HA 0.04 0.00 0.47 -0.75 4.34 4.09 1c5aA19 ARG 28 HB2 -0.02 0.21 0.07 -0.04 1.90 2.11 1c5aA19 ARG 28 HB3 -0.02 0.05 0.19 -0.04 1.80 1.98 1c5aA19 ARG 28 HG2 0.01 -0.05 -0.10 -0.04 1.67 1.49 1c5aA19 ARG 28 HG3 0.03 -0.07 -0.07 -0.04 1.67 1.52 1c5aA19 ARG 28 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1c5aA19 ARG 28 HD3 -0.02 0.06 -0.05 -0.04 3.22 3.16 1c5aA19 ASN 29 H 0.06 0.63 0.18 -0.55 8.53 8.85 1c5aA19 ASN 29 HA 0.03 0.21 0.78 -0.75 4.76 5.02 1c5aA19 ASN 29 HB2 0.06 0.04 0.03 -0.04 2.88 2.97 1c5aA19 ASN 29 HB3 0.04 -0.01 0.06 -0.04 2.79 2.84 1c5aA19 ASN 29 HD21 0.02 -0.03 0.07 -0.04 7.03 7.05 1c5aA19 ASN 29 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1c5aA19 ASP 30 H 0.04 0.15 0.00 -0.55 8.40 8.05 1c5aA19 ASP 30 HA 0.03 0.07 0.17 -0.75 4.63 4.14 1c5aA19 ASP 30 HB2 0.05 0.05 0.02 -0.04 2.71 2.79 1c5aA19 ASP 30 HB3 0.04 -0.04 0.17 -0.04 2.70 2.83 1c5aA19 ASP 31 H 0.02 0.39 -0.65 -0.55 8.40 7.61 1c5aA19 ASP 31 HA 0.01 0.09 0.28 -0.75 4.63 4.25 1c5aA19 ASP 31 HB2 0.01 -0.03 0.05 -0.04 2.71 2.70 1c5aA19 ASP 31 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 1c5aA19 GLU 32 H 0.02 0.81 -0.02 -0.55 8.60 8.85 1c5aA19 GLU 32 HA 0.01 0.02 0.40 -0.75 4.29 3.96 1c5aA19 GLU 32 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1c5aA19 GLU 32 HB3 0.01 -0.15 0.16 -0.04 1.99 1.96 1c5aA19 GLU 32 HG2 0.01 -0.04 0.07 -0.04 2.34 2.34 1c5aA19 GLU 32 HG3 0.01 0.26 0.20 -0.04 2.34 2.76 1c5aA19 THR 33 H 0.00 0.06 0.14 -0.55 8.28 7.93 1c5aA19 THR 33 HA -0.00 0.29 0.78 -0.75 4.39 4.70 1c5aA19 THR 33 HB -0.01 0.13 0.07 -0.04 4.32 4.47 1c5aA19 THR 33 HG23 -0.01 -0.04 -0.02 -0.04 1.22 1.11 1c5aA19 CYS 34 H -0.01 0.22 0.13 -0.55 8.50 8.28 1c5aA19 CYS 34 HA 0.13 0.16 0.14 -0.75 4.58 4.26 1c5aA19 CYS 34 HB2 -0.02 -0.06 0.14 -0.04 2.97 2.99 1c5aA19 CYS 34 HB3 0.11 0.04 -0.02 -0.04 2.97 3.06 1c5aA19 GLU 35 H -0.01 0.10 -0.06 -0.55 8.60 8.09 1c5aA19 GLU 35 HA -0.05 0.12 0.25 -0.75 4.29 3.86 1c5aA19 GLU 35 HB2 -0.02 0.06 0.02 -0.04 2.09 2.11 1c5aA19 GLU 35 HB3 0.00 0.04 0.03 -0.04 1.99 2.03 1c5aA19 GLU 35 HG2 -0.01 -0.00 -0.08 -0.04 2.34 2.20 1c5aA19 GLU 35 HG3 0.00 0.06 -0.03 -0.04 2.34 2.33 1c5aA19 GLU 36 H -0.02 0.14 -0.30 -0.55 8.60 7.87 1c5aA19 GLU 36 HA -0.03 0.16 0.74 -0.75 4.29 4.40 1c5aA19 GLU 36 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 1c5aA19 GLU 36 HB3 -0.01 0.05 0.04 -0.04 1.99 2.02 1c5aA19 GLU 36 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 1c5aA19 GLU 36 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1c5aA19 ARG 37 H -0.02 0.38 -0.00 -0.55 8.46 8.26 1c5aA19 ARG 37 HA -0.04 0.06 0.55 -0.75 4.34 4.16 1c5aA19 ARG 37 HB2 0.03 -0.01 0.06 -0.04 1.90 1.94 1c5aA19 ARG 37 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 1c5aA19 ARG 37 HG2 0.06 0.12 -0.11 -0.04 1.67 1.71 1c5aA19 ARG 37 HG3 0.09 0.03 -0.09 -0.04 1.67 1.65 1c5aA19 ARG 37 HD2 0.18 -0.02 -0.07 -0.04 3.22 3.28 1c5aA19 ARG 37 HD3 0.09 -0.03 -0.15 -0.04 3.22 3.10 1c5aA19 ALA 38 H -0.21 0.68 -0.04 -0.55 8.40 8.29 1c5aA19 ALA 38 HA -0.48 -0.01 0.80 -0.75 4.34 3.89 1c5aA19 ALA 38 HB3 -0.98 0.01 0.05 -0.04 1.41 0.44 1c5aA19 ALA 39 H -0.11 0.35 -0.36 -0.55 8.40 7.74 1c5aA19 ALA 39 HA -0.07 0.07 0.62 -0.75 4.34 4.20 1c5aA19 ALA 39 HB3 -0.05 0.02 0.13 -0.04 1.41 1.48 1c5aA19 ARG 40 H -0.08 0.33 -0.27 -0.55 8.46 7.89 1c5aA19 ARG 40 HA -0.04 0.08 0.71 -0.75 4.34 4.33 1c5aA19 ARG 40 HB2 -0.05 0.22 0.24 -0.04 1.90 2.27 1c5aA19 ARG 40 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.70 1c5aA19 ARG 40 HG2 -0.03 -0.05 0.02 -0.04 1.67 1.58 1c5aA19 ARG 40 HG3 -0.04 0.20 0.08 -0.04 1.67 1.88 1c5aA19 ARG 40 HD2 -0.01 0.00 0.08 -0.04 3.22 3.25 1c5aA19 ARG 40 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.14 1c5aA19 ILE 41 H -0.14 0.52 0.16 -0.55 8.25 8.24 1c5aA19 ILE 41 HA -0.05 -0.10 0.48 -0.75 4.18 3.76 1c5aA19 ILE 41 HB -0.41 0.02 0.14 -0.04 1.89 1.59 1c5aA19 ILE 41 HG12 0.13 -0.02 -0.01 -0.04 1.49 1.55 1c5aA19 ILE 41 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.16 1c5aA19 ILE 41 HG23 0.05 -0.03 -0.07 -0.04 0.93 0.84 1c5aA19 ILE 41 HD13 -0.15 0.13 -0.07 -0.04 0.88 0.75 1c5aA19 LYS 42 H -0.03 0.16 0.33 -0.55 8.42 8.32 1c5aA19 LYS 42 HA -0.04 0.15 0.20 -0.75 4.32 3.88 1c5aA19 LYS 42 HB2 -0.03 0.33 0.17 -0.04 1.87 2.30 1c5aA19 LYS 42 HB3 -0.02 -0.08 0.06 -0.04 1.79 1.71 1c5aA19 LYS 42 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.41 1c5aA19 LYS 42 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.38 1c5aA19 LYS 42 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 1c5aA19 LYS 42 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1c5aA19 LYS 42 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 1c5aA19 LYS 42 HE3 -0.03 -0.06 0.00 -0.04 2.99 2.86 1c5aA19 ILE 43 H -0.01 0.08 -0.21 -0.55 8.25 7.56 1c5aA19 ILE 43 HA -0.01 0.07 0.11 -0.75 4.18 3.60 1c5aA19 ILE 43 HB 0.01 -0.02 0.05 -0.04 1.89 1.90 1c5aA19 ILE 43 HG12 0.01 0.01 0.00 -0.04 1.49 1.48 1c5aA19 ILE 43 HG13 0.00 0.04 0.01 -0.04 1.21 1.22 1c5aA19 ILE 43 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 1c5aA19 ILE 43 HD13 0.01 -0.01 0.01 -0.04 0.88 0.86 1c5aA19 GLY 44 H -0.01 0.13 -0.08 -0.55 8.43 7.91 1c5aA19 GLY 44 HA2 -0.02 0.21 0.27 -0.51 4.01 3.96 1c5aA19 GLY 44 HA3 -0.02 0.03 0.56 -0.51 4.01 4.07 1c5aA19 PRO 45 HA -0.01 0.14 0.44 -0.51 4.44 4.50 1c5aA19 PRO 45 HB2 -0.02 -0.02 0.11 -0.04 2.28 2.30 1c5aA19 PRO 45 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 1c5aA19 PRO 45 HG2 -0.01 0.08 0.10 -0.04 2.03 2.15 1c5aA19 PRO 45 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1c5aA19 PRO 45 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 1c5aA19 PRO 45 HD3 -0.02 0.23 0.19 -0.04 3.65 4.01 1c5aA19 LYS 46 H -0.03 0.17 -0.09 -0.55 8.42 7.92 1c5aA19 LYS 46 HA -0.04 0.10 0.45 -0.75 4.32 4.08 1c5aA19 LYS 46 HB2 -0.07 0.03 0.09 -0.04 1.87 1.88 1c5aA19 LYS 46 HB3 -0.10 0.01 0.01 -0.04 1.79 1.67 1c5aA19 LYS 46 HG2 -0.18 0.00 -0.01 -0.04 1.46 1.23 1c5aA19 LYS 46 HG3 -0.09 0.01 0.05 -0.04 1.46 1.39 1c5aA19 LYS 46 HD2 -0.11 0.01 0.01 -0.04 1.69 1.56 1c5aA19 LYS 46 HD3 -0.24 -0.01 0.00 -0.04 1.68 1.39 1c5aA19 LYS 46 HE2 -0.13 0.00 -0.01 -0.04 2.99 2.81 1c5aA19 LYS 46 HE3 -0.17 0.02 0.01 -0.04 2.99 2.80 1c5aA19 CYS 47 H -0.02 0.07 -0.43 -0.55 8.50 7.56 1c5aA19 CYS 47 HA 0.02 0.07 0.56 -0.75 4.58 4.46 1c5aA19 CYS 47 HB2 -0.00 -0.02 -0.02 -0.04 2.97 2.89 1c5aA19 CYS 47 HB3 0.00 0.17 0.15 -0.04 2.97 3.24 1c5aA19 VAL 48 H 0.01 0.49 0.07 -0.55 8.24 8.26 1c5aA19 VAL 48 HA 0.05 0.06 0.49 -0.75 4.13 3.98 1c5aA19 VAL 48 HB 0.01 -0.00 -0.05 -0.04 2.12 2.03 1c5aA19 VAL 48 HG13 -0.09 0.02 0.04 -0.04 0.97 0.90 1c5aA19 VAL 48 HG23 -0.03 0.02 0.07 -0.04 0.95 0.97 1c5aA19 LYS 49 H 0.03 0.52 -0.25 -0.55 8.42 8.17 1c5aA19 LYS 49 HA 0.06 0.04 0.53 -0.75 4.32 4.20 1c5aA19 LYS 49 HB2 0.01 0.09 0.09 -0.04 1.87 2.02 1c5aA19 LYS 49 HB3 0.00 0.04 0.13 -0.04 1.79 1.92 1c5aA19 LYS 49 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.38 1c5aA19 LYS 49 HG3 0.02 -0.01 -0.15 -0.04 1.46 1.27 1c5aA19 LYS 49 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 1c5aA19 LYS 49 HD3 0.02 0.03 -0.00 -0.04 1.68 1.68 1c5aA19 LYS 49 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1c5aA19 LYS 49 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1c5aA19 ALA 50 H 0.03 0.59 -0.03 -0.55 8.40 8.45 1c5aA19 ALA 50 HA 0.04 -0.02 0.47 -0.75 4.34 4.07 1c5aA19 ALA 50 HB3 0.00 0.01 0.16 -0.04 1.41 1.54 1c5aA19 PHE 51 H 0.19 0.69 -0.23 -0.55 8.34 8.43 1c5aA19 PHE 51 HA 0.05 0.12 0.35 -0.75 4.62 4.38 1c5aA19 PHE 51 HB2 0.02 0.09 0.02 -0.04 3.15 3.23 1c5aA19 PHE 51 HB3 0.02 0.07 0.16 -0.04 3.06 3.27 1c5aA19 PHE 51 HD2 0.02 -0.05 -0.17 -0.04 7.28 7.04 1c5aA19 PHE 51 HE2 0.02 -0.04 -0.11 -0.04 7.38 7.21 1c5aA19 PHE 51 HZ 0.02 0.04 -0.21 -0.04 7.32 7.14 1c5aA19 LYS 52 H 0.25 0.77 -0.04 -0.55 8.42 8.84 1c5aA19 LYS 52 HA 0.24 -0.04 0.39 -0.75 4.32 4.15 1c5aA19 LYS 52 HB2 0.14 0.23 0.22 -0.04 1.87 2.42 1c5aA19 LYS 52 HB3 0.20 -0.01 -0.02 -0.04 1.79 1.92 1c5aA19 LYS 52 HG2 0.14 -0.02 -0.02 -0.04 1.46 1.52 1c5aA19 LYS 52 HG3 0.11 -0.01 -0.02 -0.04 1.46 1.50 1c5aA19 LYS 52 HD2 0.32 0.03 -0.01 -0.04 1.69 1.99 1c5aA19 LYS 52 HD3 0.17 -0.04 0.04 -0.04 1.68 1.81 1c5aA19 LYS 52 HE2 0.06 -0.08 -0.07 -0.04 2.99 2.85 1c5aA19 LYS 52 HE3 0.09 0.03 -0.03 -0.04 2.99 3.04 1c5aA19 ASP 53 H 0.12 0.57 -0.14 -0.55 8.40 8.40 1c5aA19 ASP 53 HA 0.14 0.13 0.58 -0.75 4.63 4.73 1c5aA19 ASP 53 HB2 0.06 0.14 0.15 -0.04 2.71 3.03 1c5aA19 ASP 53 HB3 0.05 -0.08 0.03 -0.04 2.70 2.66 1c5aA19 CYS 54 H 0.07 0.59 0.08 -0.55 8.50 8.68 1c5aA19 CYS 54 HA 0.04 -0.02 0.58 -0.75 4.58 4.42 1c5aA19 CYS 54 HB2 -0.01 0.20 0.28 -0.04 2.97 3.40 1c5aA19 CYS 54 HB3 -0.02 -0.03 0.03 -0.04 2.97 2.91 1c5aA19 CYS 55 H 0.03 0.70 -0.11 -0.55 8.50 8.57 1c5aA19 CYS 55 HA -0.05 0.16 0.52 -0.75 4.58 4.47 1c5aA19 CYS 55 HB2 0.08 0.19 0.09 -0.04 2.97 3.29 1c5aA19 CYS 55 HB3 0.06 -0.02 0.06 -0.04 2.97 3.03 1c5aA19 TYR 56 H 0.20 0.63 -0.04 -0.55 8.29 8.53 1c5aA19 TYR 56 HA 0.01 0.00 0.69 -0.75 4.56 4.52 1c5aA19 TYR 56 HB2 0.02 0.18 0.23 -0.04 3.06 3.45 1c5aA19 TYR 56 HB3 0.01 -0.07 0.00 -0.04 2.98 2.88 1c5aA19 TYR 56 HD2 0.02 0.20 0.07 -0.04 7.15 7.40 1c5aA19 TYR 56 HE2 0.02 -0.05 0.01 -0.04 6.85 6.78 1c5aA19 ILE 57 H 0.11 0.50 -0.08 -0.55 8.25 8.23 1c5aA19 ILE 57 HA 0.03 0.00 0.60 -0.75 4.18 4.06 1c5aA19 ILE 57 HB 0.00 0.18 0.20 -0.04 1.89 2.23 1c5aA19 ILE 57 HG12 0.06 0.22 0.08 -0.04 1.49 1.81 1c5aA19 ILE 57 HG13 0.03 -0.06 0.02 -0.04 1.21 1.16 1c5aA19 ILE 57 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.81 1c5aA19 ILE 57 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 1c5aA19 ALA 58 H -0.02 0.66 -0.06 -0.55 8.40 8.43 1c5aA19 ALA 58 HA -0.06 0.03 0.56 -0.75 4.34 4.11 1c5aA19 ALA 58 HB3 -0.06 0.03 0.18 -0.04 1.41 1.52 1c5aA19 ASN 59 H -0.05 0.62 -0.13 -0.55 8.53 8.43 1c5aA19 ASN 59 HA -0.04 0.05 0.61 -0.75 4.76 4.63 1c5aA19 ASN 59 HB2 -0.08 0.11 0.22 -0.04 2.88 3.10 1c5aA19 ASN 59 HB3 -0.05 -0.06 0.02 -0.04 2.79 2.67 1c5aA19 ASN 59 HD21 -0.17 0.76 0.13 -0.04 7.03 7.71 1c5aA19 ASN 59 HD22 -0.21 -0.21 -0.00 -0.04 7.74 7.27 1c5aA19 GLN 60 H 0.01 0.50 -0.10 -0.55 8.47 8.34 1c5aA19 GLN 60 HA 0.01 0.00 0.54 -0.75 4.36 4.16 1c5aA19 GLN 60 HB2 0.01 0.11 0.21 -0.04 2.15 2.45 1c5aA19 GLN 60 HB3 0.01 -0.06 0.04 -0.04 2.02 1.98 1c5aA19 GLN 60 HG2 0.04 -0.05 0.04 -0.04 2.40 2.39 1c5aA19 GLN 60 HG3 0.06 0.20 0.09 -0.04 2.39 2.71 1c5aA19 GLN 60 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1c5aA19 GLN 60 HE22 0.02 -0.06 -0.01 -0.04 7.69 7.59 1c5aA19 VAL 61 H -0.02 0.72 0.02 -0.55 8.24 8.40 1c5aA19 VAL 61 HA -0.02 -0.02 0.63 -0.75 4.13 3.96 1c5aA19 VAL 61 HB -0.05 0.09 0.22 -0.04 2.12 2.34 1c5aA19 VAL 61 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.87 1c5aA19 VAL 61 HG23 -0.05 0.01 0.03 -0.04 0.95 0.89 1c5aA19 ARG 62 H -0.03 0.69 0.01 -0.55 8.46 8.58 1c5aA19 ARG 62 HA -0.02 0.33 0.56 -0.75 4.34 4.46 1c5aA19 ARG 62 HB2 -0.02 0.06 0.24 -0.04 1.90 2.14 1c5aA19 ARG 62 HB3 -0.02 -0.10 0.04 -0.04 1.80 1.69 1c5aA19 ARG 62 HG2 -0.01 -0.10 0.05 -0.04 1.67 1.56 1c5aA19 ARG 62 HG3 -0.01 0.05 0.09 -0.04 1.67 1.76 1c5aA19 ARG 62 HD2 -0.03 0.10 -0.05 -0.04 3.22 3.20 1c5aA19 ARG 62 HD3 -0.03 0.05 0.11 -0.04 3.22 3.31 1c5aA19 ALA 63 H -0.01 0.55 -0.17 -0.55 8.40 8.22 1c5aA19 ALA 63 HA -0.01 0.01 0.65 -0.75 4.34 4.24 1c5aA19 ALA 63 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1c5aA19 GLU 64 H -0.01 0.28 -0.34 -0.55 8.60 7.98 1c5aA19 GLU 64 HA -0.01 0.01 0.74 -0.75 4.29 4.28 1c5aA19 GLU 64 HB2 -0.01 0.15 0.22 -0.04 2.09 2.41 1c5aA19 GLU 64 HB3 -0.01 -0.12 0.04 -0.04 1.99 1.87 1c5aA19 GLU 64 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.21 1c5aA19 GLU 64 HG3 -0.01 0.23 0.08 -0.04 2.34 2.61 1c5aA19 GLN 65 H -0.01 0.88 0.20 -0.55 8.47 9.00 1c5aA19 GLN 65 HA -0.01 0.04 0.36 -0.75 4.36 4.00 1c5aA19 GLN 65 HB2 -0.01 -0.09 -0.33 -0.04 2.15 1.68 1c5aA19 GLN 65 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.90 1c5aA19 GLN 65 HG2 -0.01 -0.14 0.01 -0.04 2.40 2.22 1c5aA19 GLN 65 HG3 -0.01 0.08 0.05 -0.04 2.39 2.47 1c5aA19 GLN 65 HE21 -0.01 0.57 0.30 -0.04 6.97 7.79 1c5aA19 GLN 65 HE22 -0.00 -0.16 0.07 -0.04 7.69 7.56