============================================================================= 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 11.308 -50.095 -17.164 -99.200 -91.000 TYR 15 0.840 6.031 -55.374 -8.548 -99.200 -91.000 TYR 23 0.840 10.758 -44.084 -15.958 -99.200 -91.000 TYR 27 0.840 8.110 -37.275 -19.627 -99.200 -91.000 PHE 51 1.000 6.555 -36.846 -8.606 -99.200 -91.000 TYR 56 0.840 20.174 -36.560 -8.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c5aA10 MET 1 HA -0.04 0.00 0.22 -0.75 4.52 3.94 1c5aA10 MET 1 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 1c5aA10 MET 1 HB3 -0.02 -0.14 0.02 -0.04 2.03 1.85 1c5aA10 MET 1 HG2 -0.02 0.03 0.06 -0.04 2.63 2.65 1c5aA10 MET 1 HG3 -0.01 0.05 0.04 -0.04 2.56 2.60 1c5aA10 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1c5aA10 LEU 2 H -0.11 0.18 0.12 -0.55 8.37 8.01 1c5aA10 LEU 2 HA -0.05 0.12 0.37 -0.75 4.35 4.04 1c5aA10 LEU 2 HB2 -0.44 0.01 0.11 -0.04 1.64 1.29 1c5aA10 LEU 2 HB3 -0.22 0.04 0.09 -0.04 1.64 1.52 1c5aA10 LEU 2 HG -0.21 -0.03 0.09 -0.04 1.64 1.46 1c5aA10 LEU 2 HD13 -0.52 0.02 0.03 -0.04 0.93 0.43 1c5aA10 LEU 2 HD23 -0.09 0.02 -0.03 -0.04 0.89 0.75 1c5aA10 GLN 3 H -0.02 0.08 -0.09 -0.55 8.47 7.89 1c5aA10 GLN 3 HA 0.12 0.12 0.35 -0.75 4.36 4.20 1c5aA10 GLN 3 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 1c5aA10 GLN 3 HB3 0.07 0.08 0.01 -0.04 2.02 2.13 1c5aA10 GLN 3 HG2 0.09 0.08 0.02 -0.04 2.40 2.55 1c5aA10 GLN 3 HG3 0.23 0.06 0.02 -0.04 2.39 2.66 1c5aA10 GLN 3 HE21 0.24 0.09 0.01 -0.04 6.97 7.27 1c5aA10 GLN 3 HE22 -0.12 -0.00 0.05 -0.04 7.69 7.57 1c5aA10 LYS 4 H 0.02 0.13 -0.18 -0.55 8.42 7.84 1c5aA10 LYS 4 HA 0.03 0.08 0.49 -0.75 4.32 4.17 1c5aA10 LYS 4 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1c5aA10 LYS 4 HB3 0.02 -0.00 0.06 -0.04 1.79 1.82 1c5aA10 LYS 4 HG2 0.01 0.15 0.02 -0.04 1.46 1.59 1c5aA10 LYS 4 HG3 0.01 0.00 -0.16 -0.04 1.46 1.27 1c5aA10 LYS 4 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1c5aA10 LYS 4 HD3 0.00 0.10 0.00 -0.04 1.68 1.75 1c5aA10 LYS 4 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1c5aA10 LYS 4 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1c5aA10 LYS 5 H 0.02 0.27 -0.38 -0.55 8.42 7.77 1c5aA10 LYS 5 HA 0.03 0.04 0.57 -0.75 4.32 4.20 1c5aA10 LYS 5 HB2 0.02 0.10 0.12 -0.04 1.87 2.06 1c5aA10 LYS 5 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 1c5aA10 LYS 5 HG2 0.01 -0.06 -0.06 -0.04 1.46 1.32 1c5aA10 LYS 5 HG3 0.00 0.32 0.04 -0.04 1.46 1.79 1c5aA10 LYS 5 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1c5aA10 LYS 5 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1c5aA10 LYS 5 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1c5aA10 LYS 5 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 1c5aA10 ILE 6 H 0.06 0.51 -0.03 -0.55 8.25 8.24 1c5aA10 ILE 6 HA 0.08 0.02 0.64 -0.75 4.18 4.17 1c5aA10 ILE 6 HB 0.09 0.09 0.07 -0.04 1.89 2.09 1c5aA10 ILE 6 HG12 0.13 -0.03 -0.20 -0.04 1.49 1.34 1c5aA10 ILE 6 HG13 0.12 0.18 0.11 -0.04 1.21 1.57 1c5aA10 ILE 6 HG23 0.13 -0.01 -0.05 -0.04 0.93 0.96 1c5aA10 ILE 6 HD13 0.15 0.00 0.01 -0.04 0.88 1.00 1c5aA10 GLU 7 H 0.06 0.45 -0.14 -0.55 8.60 8.42 1c5aA10 GLU 7 HA 0.06 0.04 0.25 -0.75 4.29 3.89 1c5aA10 GLU 7 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1c5aA10 GLU 7 HB3 0.04 0.10 0.14 -0.04 1.99 2.23 1c5aA10 GLU 7 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1c5aA10 GLU 7 HG3 0.03 -0.01 -0.10 -0.04 2.34 2.21 1c5aA10 GLU 8 H 0.04 0.75 -0.02 -0.55 8.60 8.82 1c5aA10 GLU 8 HA 0.04 0.03 0.57 -0.75 4.29 4.17 1c5aA10 GLU 8 HB2 0.03 0.03 0.14 -0.04 2.09 2.26 1c5aA10 GLU 8 HB3 0.03 -0.05 0.00 -0.04 1.99 1.93 1c5aA10 GLU 8 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1c5aA10 GLU 8 HG3 0.03 0.10 0.03 -0.04 2.34 2.46 1c5aA10 GLU 9 H 0.05 0.49 -0.16 -0.55 8.60 8.43 1c5aA10 GLU 9 HA 0.05 0.05 0.80 -0.75 4.29 4.44 1c5aA10 GLU 9 HB2 0.03 0.08 0.20 -0.04 2.09 2.36 1c5aA10 GLU 9 HB3 0.01 -0.06 -0.01 -0.04 1.99 1.89 1c5aA10 GLU 9 HG2 0.03 0.12 0.03 -0.04 2.34 2.49 1c5aA10 GLU 9 HG3 0.03 -0.03 0.05 -0.04 2.34 2.34 1c5aA10 ALA 10 H 0.07 0.68 0.13 -0.55 8.40 8.74 1c5aA10 ALA 10 HA 0.12 0.04 0.56 -0.75 4.34 4.32 1c5aA10 ALA 10 HB3 0.23 0.01 0.05 -0.04 1.41 1.66 1c5aA10 ALA 11 H 0.08 0.55 -0.31 -0.55 8.40 8.16 1c5aA10 ALA 11 HA 0.01 0.09 0.67 -0.75 4.34 4.36 1c5aA10 ALA 11 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1c5aA10 LYS 12 H 0.11 0.36 -0.34 -0.55 8.42 8.00 1c5aA10 LYS 12 HA 0.09 0.01 0.35 -0.75 4.32 4.02 1c5aA10 LYS 12 HB2 0.12 0.25 0.33 -0.04 1.87 2.52 1c5aA10 LYS 12 HB3 0.28 -0.20 0.25 -0.04 1.79 2.07 1c5aA10 LYS 12 HG2 0.17 -0.06 0.06 -0.04 1.46 1.59 1c5aA10 LYS 12 HG3 0.10 0.33 0.21 -0.04 1.46 2.06 1c5aA10 LYS 12 HD2 0.09 -0.03 0.14 -0.04 1.69 1.84 1c5aA10 LYS 12 HD3 0.16 -0.10 0.09 -0.04 1.68 1.79 1c5aA10 LYS 12 HE2 0.02 -0.07 0.03 -0.04 2.99 2.92 1c5aA10 LYS 12 HE3 0.07 -0.02 0.05 -0.04 2.99 3.05 1c5aA10 TYR 13 H 0.23 0.80 -0.12 -0.55 8.29 8.65 1c5aA10 TYR 13 HA -0.06 0.07 0.38 -0.75 4.56 4.20 1c5aA10 TYR 13 HB2 -0.02 0.10 0.07 -0.04 3.06 3.17 1c5aA10 TYR 13 HB3 -0.03 -0.02 -0.02 -0.04 2.98 2.87 1c5aA10 TYR 13 HD2 -0.00 -0.05 -0.21 -0.04 7.15 6.85 1c5aA10 TYR 13 HE2 0.09 0.00 0.01 -0.04 6.85 6.91 1c5aA10 LYS 14 H -0.03 0.12 -0.17 -0.55 8.42 7.78 1c5aA10 LYS 14 HA -0.16 0.12 0.62 -0.75 4.32 4.15 1c5aA10 LYS 14 HB2 -0.19 0.04 0.09 -0.04 1.87 1.77 1c5aA10 LYS 14 HB3 -0.53 -0.03 0.05 -0.04 1.79 1.23 1c5aA10 LYS 14 HG2 -0.74 -0.02 -0.12 -0.04 1.46 0.54 1c5aA10 LYS 14 HG3 -0.24 0.02 0.05 -0.04 1.46 1.26 1c5aA10 LYS 14 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 1c5aA10 LYS 14 HD3 -0.34 -0.01 -0.02 -0.04 1.68 1.28 1c5aA10 LYS 14 HE2 -0.08 0.01 0.00 -0.04 2.99 2.88 1c5aA10 LYS 14 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1c5aA10 TYR 15 H -0.18 0.21 -0.30 -0.55 8.29 7.47 1c5aA10 TYR 15 HA -0.02 0.12 0.77 -0.75 4.56 4.68 1c5aA10 TYR 15 HB2 -0.01 0.09 0.25 -0.04 3.06 3.34 1c5aA10 TYR 15 HB3 -0.01 -0.08 0.15 -0.04 2.98 3.00 1c5aA10 TYR 15 HD2 0.00 0.02 0.02 -0.04 7.15 7.15 1c5aA10 TYR 15 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 1c5aA10 ALA 16 H -0.05 0.57 -0.26 -0.55 8.40 8.12 1c5aA10 ALA 16 HA -0.15 0.12 0.16 -0.75 4.34 3.72 1c5aA10 ALA 16 HB3 -0.07 0.06 0.06 -0.04 1.41 1.42 1c5aA10 MET 17 H 0.01 0.13 -0.15 -0.55 8.47 7.92 1c5aA10 MET 17 HA -0.01 0.11 0.43 -0.75 4.52 4.30 1c5aA10 MET 17 HB2 0.03 -0.02 0.04 -0.04 2.15 2.16 1c5aA10 MET 17 HB3 0.01 0.03 0.01 -0.04 2.03 2.05 1c5aA10 MET 17 HG2 0.00 0.05 0.02 -0.04 2.63 2.67 1c5aA10 MET 17 HG3 0.01 -0.03 0.04 -0.04 2.56 2.55 1c5aA10 MET 17 HE3 0.01 0.01 0.00 -0.04 2.10 2.09 1c5aA10 LEU 18 H 0.02 0.34 -0.22 -0.55 8.37 7.96 1c5aA10 LEU 18 HA 0.01 0.03 0.49 -0.75 4.35 4.12 1c5aA10 LEU 18 HB2 0.04 0.17 0.14 -0.04 1.64 1.95 1c5aA10 LEU 18 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 1c5aA10 LEU 18 HG 0.03 -0.04 -0.03 -0.04 1.64 1.57 1c5aA10 LEU 18 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1c5aA10 LEU 18 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1c5aA10 LYS 19 H -0.06 0.55 0.09 -0.55 8.42 8.44 1c5aA10 LYS 19 HA -0.23 0.01 0.64 -0.75 4.32 3.99 1c5aA10 LYS 19 HB2 -0.17 0.16 -0.08 -0.04 1.87 1.74 1c5aA10 LYS 19 HB3 -0.19 0.18 -0.03 -0.04 1.79 1.70 1c5aA10 LYS 19 HG2 -1.05 -0.08 -0.21 -0.04 1.46 0.08 1c5aA10 LYS 19 HG3 -0.67 0.01 -0.14 -0.04 1.46 0.62 1c5aA10 LYS 19 HD2 -0.50 0.01 -0.07 -0.04 1.69 1.09 1c5aA10 LYS 19 HD3 -0.38 0.07 -0.09 -0.04 1.68 1.24 1c5aA10 LYS 19 HE2 -0.44 -0.04 -0.13 -0.04 2.99 2.34 1c5aA10 LYS 19 HE3 -1.41 0.01 -0.06 -0.04 2.99 1.49 1c5aA10 LYS 20 H -0.17 0.70 -0.15 -0.55 8.42 8.24 1c5aA10 LYS 20 HA -0.13 0.04 0.68 -0.75 4.32 4.16 1c5aA10 LYS 20 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 1c5aA10 LYS 20 HB3 -0.09 0.11 0.10 -0.04 1.79 1.87 1c5aA10 LYS 20 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.30 1c5aA10 LYS 20 HG3 -0.03 0.11 0.07 -0.04 1.46 1.57 1c5aA10 LYS 20 HD2 0.02 -0.06 -0.29 -0.04 1.69 1.32 1c5aA10 LYS 20 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.57 1c5aA10 LYS 20 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1c5aA10 LYS 20 HE3 0.02 0.06 -0.05 -0.04 2.99 2.98 1c5aA10 CYS 21 H -0.03 0.47 -0.21 -0.55 8.50 8.19 1c5aA10 CYS 21 HA 0.09 0.04 0.58 -0.75 4.58 4.53 1c5aA10 CYS 21 HB2 0.05 0.20 0.24 -0.04 2.97 3.42 1c5aA10 CYS 21 HB3 0.05 0.13 0.21 -0.04 2.97 3.33 1c5aA10 CYS 22 H -0.05 0.53 -0.14 -0.55 8.50 8.28 1c5aA10 CYS 22 HA -0.01 0.09 0.24 -0.75 4.58 4.14 1c5aA10 CYS 22 HB2 -0.07 -0.01 0.17 -0.04 2.97 3.02 1c5aA10 CYS 22 HB3 -0.18 0.17 0.13 -0.04 2.97 3.05 1c5aA10 TYR 23 H -0.01 0.51 -0.16 -0.55 8.29 8.07 1c5aA10 TYR 23 HA -0.02 -0.01 0.21 -0.75 4.56 3.99 1c5aA10 TYR 23 HB2 0.01 0.04 0.15 -0.04 3.06 3.21 1c5aA10 TYR 23 HB3 0.12 -0.01 0.09 -0.04 2.98 3.13 1c5aA10 TYR 23 HD2 -0.02 -0.10 -0.16 -0.04 7.15 6.84 1c5aA10 TYR 23 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1c5aA10 ASP 24 H 0.04 0.73 -0.16 -0.55 8.40 8.46 1c5aA10 ASP 24 HA 0.04 0.04 0.62 -0.75 4.63 4.58 1c5aA10 ASP 24 HB2 -0.00 0.10 0.13 -0.04 2.71 2.89 1c5aA10 ASP 24 HB3 0.17 -0.06 -0.05 -0.04 2.70 2.72 1c5aA10 GLY 25 H -0.67 0.50 -0.15 -0.55 8.43 7.56 1c5aA10 GLY 25 HA2 -1.03 -0.05 0.43 -0.51 4.01 2.86 1c5aA10 GLY 25 HA3 -0.69 0.08 0.30 -0.51 4.01 3.19 1c5aA10 ALA 26 H -0.12 0.53 -0.14 -0.55 8.40 8.13 1c5aA10 ALA 26 HA -0.14 0.09 0.56 -0.75 4.34 4.09 1c5aA10 ALA 26 HB3 -0.18 -0.00 0.04 -0.04 1.41 1.23 1c5aA10 TYR 27 H 0.07 0.54 -0.16 -0.55 8.29 8.19 1c5aA10 TYR 27 HA -0.04 0.07 0.59 -0.75 4.56 4.43 1c5aA10 TYR 27 HB2 -0.03 0.12 0.27 -0.04 3.06 3.37 1c5aA10 TYR 27 HB3 -0.01 -0.11 0.21 -0.04 2.98 3.03 1c5aA10 TYR 27 HD2 -0.03 0.21 0.07 -0.04 7.15 7.36 1c5aA10 TYR 27 HE2 -0.05 -0.03 -0.01 -0.04 6.85 6.72 1c5aA10 ARG 28 H -0.04 0.63 -0.36 -0.55 8.46 8.14 1c5aA10 ARG 28 HA 0.07 0.07 0.54 -0.75 4.34 4.27 1c5aA10 ARG 28 HB2 0.00 0.32 0.06 -0.04 1.90 2.24 1c5aA10 ARG 28 HB3 0.00 0.04 0.17 -0.04 1.80 1.97 1c5aA10 ARG 28 HG2 0.06 -0.20 0.14 -0.04 1.67 1.63 1c5aA10 ARG 28 HG3 0.12 -0.04 0.04 -0.04 1.67 1.76 1c5aA10 ARG 28 HD2 0.08 -0.06 0.05 -0.04 3.22 3.25 1c5aA10 ARG 28 HD3 0.06 0.06 0.10 -0.04 3.22 3.41 1c5aA10 ASN 29 H 0.08 0.44 -0.48 -0.55 8.53 8.03 1c5aA10 ASN 29 HA 0.03 0.12 0.14 -0.75 4.76 4.30 1c5aA10 ASN 29 HB2 0.09 0.01 0.00 -0.04 2.88 2.95 1c5aA10 ASN 29 HB3 0.06 -0.01 -0.03 -0.04 2.79 2.77 1c5aA10 ASN 29 HD21 0.03 0.03 0.07 -0.04 7.03 7.12 1c5aA10 ASN 29 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 1c5aA10 ASP 30 H 0.05 0.06 -0.28 -0.55 8.40 7.68 1c5aA10 ASP 30 HA 0.03 0.11 0.59 -0.75 4.63 4.60 1c5aA10 ASP 30 HB2 0.04 -0.02 -0.02 -0.04 2.71 2.67 1c5aA10 ASP 30 HB3 0.04 0.03 0.06 -0.04 2.70 2.78 1c5aA10 ASP 31 H 0.04 0.47 -0.19 -0.55 8.40 8.16 1c5aA10 ASP 31 HA 0.03 0.06 0.32 -0.75 4.63 4.29 1c5aA10 ASP 31 HB2 0.02 0.10 -0.05 -0.04 2.71 2.73 1c5aA10 ASP 31 HB3 0.02 -0.05 0.20 -0.04 2.70 2.82 1c5aA10 GLU 32 H 0.04 -0.04 -0.32 -0.55 8.60 7.74 1c5aA10 GLU 32 HA 0.02 0.22 0.75 -0.75 4.29 4.53 1c5aA10 GLU 32 HB2 0.02 -0.07 0.13 -0.04 2.09 2.13 1c5aA10 GLU 32 HB3 0.02 0.09 0.01 -0.04 1.99 2.07 1c5aA10 GLU 32 HG2 0.05 -0.02 -0.11 -0.04 2.34 2.22 1c5aA10 GLU 32 HG3 0.03 0.01 -0.28 -0.04 2.34 2.07 1c5aA10 THR 33 H 0.02 0.14 0.09 -0.55 8.28 7.98 1c5aA10 THR 33 HA 0.04 0.18 0.81 -0.75 4.39 4.66 1c5aA10 THR 33 HB 0.02 -0.08 0.05 -0.04 4.32 4.27 1c5aA10 THR 33 HG23 0.02 0.04 0.03 -0.04 1.22 1.27 1c5aA10 CYS 34 H 0.06 0.28 0.14 -0.55 8.50 8.43 1c5aA10 CYS 34 HA 0.10 0.06 0.10 -0.75 4.58 4.09 1c5aA10 CYS 34 HB2 0.39 0.03 0.05 -0.04 2.97 3.39 1c5aA10 CYS 34 HB3 0.18 0.15 0.10 -0.04 2.97 3.36 1c5aA10 GLU 35 H 0.02 0.11 -0.24 -0.55 8.60 7.94 1c5aA10 GLU 35 HA -0.10 0.10 0.54 -0.75 4.29 4.07 1c5aA10 GLU 35 HB2 -0.03 0.05 0.02 -0.04 2.09 2.09 1c5aA10 GLU 35 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1c5aA10 GLU 35 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 1c5aA10 GLU 35 HG3 -0.00 0.06 -0.04 -0.04 2.34 2.31 1c5aA10 GLU 36 H -0.02 0.39 -0.18 -0.55 8.60 8.24 1c5aA10 GLU 36 HA -0.04 0.12 0.60 -0.75 4.29 4.22 1c5aA10 GLU 36 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 1c5aA10 GLU 36 HB3 -0.01 0.04 0.04 -0.04 1.99 2.01 1c5aA10 GLU 36 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.31 1c5aA10 GLU 36 HG3 -0.00 0.03 0.04 -0.04 2.34 2.36 1c5aA10 ARG 37 H -0.03 0.26 -0.07 -0.55 8.46 8.08 1c5aA10 ARG 37 HA -0.03 0.08 0.52 -0.75 4.34 4.16 1c5aA10 ARG 37 HB2 0.04 -0.02 0.01 -0.04 1.90 1.89 1c5aA10 ARG 37 HB3 0.03 0.06 0.05 -0.04 1.80 1.90 1c5aA10 ARG 37 HG2 0.10 0.01 -0.22 -0.04 1.67 1.51 1c5aA10 ARG 37 HG3 0.06 -0.01 0.00 -0.04 1.67 1.69 1c5aA10 ARG 37 HD2 0.12 -0.05 -0.03 -0.04 3.22 3.21 1c5aA10 ARG 37 HD3 0.24 0.02 -0.06 -0.04 3.22 3.38 1c5aA10 ALA 38 H -0.33 0.73 -0.06 -0.55 8.40 8.20 1c5aA10 ALA 38 HA -0.46 -0.01 0.69 -0.75 4.34 3.80 1c5aA10 ALA 38 HB3 -1.18 0.00 0.08 -0.04 1.41 0.27 1c5aA10 ALA 39 H -0.13 0.52 -0.26 -0.55 8.40 7.98 1c5aA10 ALA 39 HA -0.07 0.03 0.69 -0.75 4.34 4.23 1c5aA10 ALA 39 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1c5aA10 ARG 40 H -0.07 0.38 -0.19 -0.55 8.46 8.03 1c5aA10 ARG 40 HA -0.03 0.09 0.68 -0.75 4.34 4.33 1c5aA10 ARG 40 HB2 -0.03 0.15 0.19 -0.04 1.90 2.18 1c5aA10 ARG 40 HB3 -0.01 -0.04 -0.02 -0.04 1.80 1.69 1c5aA10 ARG 40 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.59 1c5aA10 ARG 40 HG3 -0.02 -0.00 0.01 -0.04 1.67 1.62 1c5aA10 ARG 40 HD2 -0.01 -0.06 -0.03 -0.04 3.22 3.07 1c5aA10 ARG 40 HD3 -0.03 0.31 0.06 -0.04 3.22 3.53 1c5aA10 ILE 41 H -0.10 0.46 0.09 -0.55 8.25 8.16 1c5aA10 ILE 41 HA -0.00 0.09 0.61 -0.75 4.18 4.13 1c5aA10 ILE 41 HB -0.20 -0.05 0.12 -0.04 1.89 1.71 1c5aA10 ILE 41 HG12 0.19 -0.02 -0.02 -0.04 1.49 1.60 1c5aA10 ILE 41 HG13 0.05 0.04 -0.02 -0.04 1.21 1.23 1c5aA10 ILE 41 HG23 0.11 -0.03 -0.09 -0.04 0.93 0.88 1c5aA10 ILE 41 HD13 0.01 0.08 -0.13 -0.04 0.88 0.79 1c5aA10 LYS 42 H -0.10 0.61 -0.06 -0.55 8.42 8.32 1c5aA10 LYS 42 HA -0.04 -0.16 0.27 -0.75 4.32 3.64 1c5aA10 LYS 42 HB2 -0.07 0.25 0.24 -0.04 1.87 2.25 1c5aA10 LYS 42 HB3 -0.04 0.12 0.04 -0.04 1.79 1.87 1c5aA10 LYS 42 HG2 -0.02 -0.01 -0.08 -0.04 1.46 1.31 1c5aA10 LYS 42 HG3 -0.03 -0.11 -0.04 -0.04 1.46 1.24 1c5aA10 LYS 42 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 1c5aA10 LYS 42 HD3 -0.03 0.06 0.03 -0.04 1.68 1.70 1c5aA10 LYS 42 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.88 1c5aA10 LYS 42 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1c5aA10 ILE 43 H -0.00 0.13 -0.25 -0.55 8.25 7.57 1c5aA10 ILE 43 HA -0.00 0.19 0.76 -0.75 4.18 4.37 1c5aA10 ILE 43 HB 0.02 -0.14 0.09 -0.04 1.89 1.81 1c5aA10 ILE 43 HG12 0.01 0.00 0.08 -0.04 1.49 1.55 1c5aA10 ILE 43 HG13 0.01 0.43 0.09 -0.04 1.21 1.70 1c5aA10 ILE 43 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 1c5aA10 ILE 43 HD13 0.03 -0.03 0.01 -0.04 0.88 0.85 1c5aA10 GLY 44 H 0.01 0.06 0.05 -0.55 8.43 8.00 1c5aA10 GLY 44 HA2 -0.01 0.28 0.52 -0.51 4.01 4.29 1c5aA10 GLY 44 HA3 -0.00 0.00 0.27 -0.51 4.01 3.77 1c5aA10 PRO 45 HA 0.00 0.12 0.44 -0.51 4.44 4.49 1c5aA10 PRO 45 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.32 1c5aA10 PRO 45 HB3 -0.00 0.09 0.07 -0.04 2.02 2.14 1c5aA10 PRO 45 HG2 -0.01 0.09 0.09 -0.04 2.03 2.16 1c5aA10 PRO 45 HG3 -0.01 0.09 0.07 -0.04 2.03 2.15 1c5aA10 PRO 45 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 1c5aA10 PRO 45 HD3 -0.01 0.24 0.17 -0.04 3.65 4.01 1c5aA10 LYS 46 H -0.00 0.18 -0.08 -0.55 8.42 7.97 1c5aA10 LYS 46 HA 0.01 0.11 0.48 -0.75 4.32 4.17 1c5aA10 LYS 46 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 1c5aA10 LYS 46 HB3 0.00 0.05 0.02 -0.04 1.79 1.83 1c5aA10 LYS 46 HG2 -0.01 0.05 0.03 -0.04 1.46 1.48 1c5aA10 LYS 46 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1c5aA10 LYS 46 HD2 -0.04 0.03 0.01 -0.04 1.69 1.66 1c5aA10 LYS 46 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.59 1c5aA10 LYS 46 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1c5aA10 LYS 46 HE3 -0.06 0.03 0.01 -0.04 2.99 2.93 1c5aA10 CYS 47 H 0.02 0.06 -0.44 -0.55 8.50 7.59 1c5aA10 CYS 47 HA 0.06 0.10 0.52 -0.75 4.58 4.50 1c5aA10 CYS 47 HB2 0.03 -0.02 0.06 -0.04 2.97 3.00 1c5aA10 CYS 47 HB3 0.03 0.07 0.22 -0.04 2.97 3.25 1c5aA10 VAL 48 H 0.03 0.44 0.08 -0.55 8.24 8.24 1c5aA10 VAL 48 HA 0.07 0.03 0.44 -0.75 4.13 3.91 1c5aA10 VAL 48 HB 0.01 0.03 -0.06 -0.04 2.12 2.06 1c5aA10 VAL 48 HG13 -0.08 0.01 0.01 -0.04 0.97 0.87 1c5aA10 VAL 48 HG23 -0.01 0.00 0.07 -0.04 0.95 0.97 1c5aA10 LYS 49 H 0.04 0.53 -0.26 -0.55 8.42 8.19 1c5aA10 LYS 49 HA 0.06 0.02 0.56 -0.75 4.32 4.20 1c5aA10 LYS 49 HB2 0.03 0.10 0.10 -0.04 1.87 2.05 1c5aA10 LYS 49 HB3 0.03 0.03 0.12 -0.04 1.79 1.94 1c5aA10 LYS 49 HG2 0.02 0.00 -0.03 -0.04 1.46 1.41 1c5aA10 LYS 49 HG3 0.03 -0.03 -0.10 -0.04 1.46 1.33 1c5aA10 LYS 49 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 1c5aA10 LYS 49 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 1c5aA10 LYS 49 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1c5aA10 LYS 49 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1c5aA10 ALA 50 H 0.06 0.67 0.02 -0.55 8.40 8.61 1c5aA10 ALA 50 HA 0.06 -0.01 0.47 -0.75 4.34 4.10 1c5aA10 ALA 50 HB3 0.03 0.00 0.18 -0.04 1.41 1.58 1c5aA10 PHE 51 H 0.20 0.73 -0.20 -0.55 8.34 8.52 1c5aA10 PHE 51 HA 0.06 0.10 0.39 -0.75 4.62 4.41 1c5aA10 PHE 51 HB2 0.03 0.09 -0.01 -0.04 3.15 3.21 1c5aA10 PHE 51 HB3 0.03 0.06 0.11 -0.04 3.06 3.22 1c5aA10 PHE 51 HD2 0.03 -0.04 -0.17 -0.04 7.28 7.06 1c5aA10 PHE 51 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.26 1c5aA10 PHE 51 HZ 0.04 0.04 -0.22 -0.04 7.32 7.14 1c5aA10 LYS 52 H 0.22 0.71 -0.07 -0.55 8.42 8.73 1c5aA10 LYS 52 HA 0.20 -0.03 0.44 -0.75 4.32 4.18 1c5aA10 LYS 52 HB2 0.10 0.17 0.24 -0.04 1.87 2.34 1c5aA10 LYS 52 HB3 0.08 -0.05 -0.02 -0.04 1.79 1.76 1c5aA10 LYS 52 HG2 0.10 -0.00 0.02 -0.04 1.46 1.53 1c5aA10 LYS 52 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.45 1c5aA10 LYS 52 HD2 0.06 0.01 0.00 -0.04 1.69 1.73 1c5aA10 LYS 52 HD3 0.11 -0.04 0.04 -0.04 1.68 1.75 1c5aA10 LYS 52 HE2 0.04 -0.06 -0.05 -0.04 2.99 2.89 1c5aA10 LYS 52 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 1c5aA10 ASP 53 H 0.10 0.62 -0.10 -0.55 8.40 8.48 1c5aA10 ASP 53 HA 0.14 -0.01 0.57 -0.75 4.63 4.58 1c5aA10 ASP 53 HB2 0.08 0.11 0.11 -0.04 2.71 2.96 1c5aA10 ASP 53 HB3 0.10 -0.02 0.07 -0.04 2.70 2.81 1c5aA10 CYS 54 H 0.07 0.61 0.04 -0.55 8.50 8.68 1c5aA10 CYS 54 HA 0.04 -0.01 0.68 -0.75 4.58 4.54 1c5aA10 CYS 54 HB2 -0.01 0.18 0.21 -0.04 2.97 3.31 1c5aA10 CYS 54 HB3 -0.03 -0.04 -0.08 -0.04 2.97 2.78 1c5aA10 CYS 55 H 0.04 0.71 -0.07 -0.55 8.50 8.64 1c5aA10 CYS 55 HA 0.01 0.20 0.63 -0.75 4.58 4.67 1c5aA10 CYS 55 HB2 0.20 0.05 0.13 -0.04 2.97 3.31 1c5aA10 CYS 55 HB3 0.15 0.10 0.22 -0.04 2.97 3.40 1c5aA10 TYR 56 H 0.18 0.56 -0.07 -0.55 8.29 8.41 1c5aA10 TYR 56 HA 0.01 0.01 0.58 -0.75 4.56 4.41 1c5aA10 TYR 56 HB2 0.02 -0.03 0.15 -0.04 3.06 3.16 1c5aA10 TYR 56 HB3 0.02 0.21 0.27 -0.04 2.98 3.45 1c5aA10 TYR 56 HD2 0.01 0.08 0.02 -0.04 7.15 7.22 1c5aA10 TYR 56 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.76 1c5aA10 ILE 57 H -0.02 0.47 -0.05 -0.55 8.25 8.10 1c5aA10 ILE 57 HA -0.34 -0.00 0.61 -0.75 4.18 3.69 1c5aA10 ILE 57 HB -0.07 0.14 0.22 -0.04 1.89 2.13 1c5aA10 ILE 57 HG12 0.02 0.14 0.10 -0.04 1.49 1.72 1c5aA10 ILE 57 HG13 -0.02 -0.03 0.03 -0.04 1.21 1.16 1c5aA10 ILE 57 HG23 -0.12 0.00 -0.07 -0.04 0.93 0.70 1c5aA10 ILE 57 HD13 -0.18 -0.02 -0.00 -0.04 0.88 0.63 1c5aA10 ALA 58 H -0.08 0.74 -0.02 -0.55 8.40 8.49 1c5aA10 ALA 58 HA -0.11 0.02 0.52 -0.75 4.34 4.02 1c5aA10 ALA 58 HB3 -0.06 0.03 0.27 -0.04 1.41 1.62 1c5aA10 ASN 59 H -0.04 0.70 -0.09 -0.55 8.53 8.55 1c5aA10 ASN 59 HA -0.02 0.05 0.60 -0.75 4.76 4.63 1c5aA10 ASN 59 HB2 0.02 0.14 0.18 -0.04 2.88 3.19 1c5aA10 ASN 59 HB3 0.00 0.00 0.07 -0.04 2.79 2.83 1c5aA10 ASN 59 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.98 1c5aA10 ASN 59 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 1c5aA10 GLN 60 H -0.18 0.57 -0.06 -0.55 8.47 8.25 1c5aA10 GLN 60 HA -0.09 -0.01 0.69 -0.75 4.36 4.19 1c5aA10 GLN 60 HB2 -0.26 0.11 0.22 -0.04 2.15 2.19 1c5aA10 GLN 60 HB3 -0.15 -0.05 0.05 -0.04 2.02 1.83 1c5aA10 GLN 60 HG2 -0.55 0.23 0.09 -0.04 2.40 2.13 1c5aA10 GLN 60 HG3 -0.49 -0.09 0.02 -0.04 2.39 1.79 1c5aA10 GLN 60 HE21 -0.07 0.02 0.07 -0.04 6.97 6.95 1c5aA10 GLN 60 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1c5aA10 VAL 61 H -0.12 0.74 0.02 -0.55 8.24 8.33 1c5aA10 VAL 61 HA -0.07 0.05 0.48 -0.75 4.13 3.82 1c5aA10 VAL 61 HB -0.10 0.09 0.17 -0.04 2.12 2.23 1c5aA10 VAL 61 HG13 -0.09 -0.01 -0.07 -0.04 0.97 0.76 1c5aA10 VAL 61 HG23 -0.12 0.01 0.01 -0.04 0.95 0.82 1c5aA10 ARG 62 H -0.06 0.55 -0.11 -0.55 8.46 8.29 1c5aA10 ARG 62 HA -0.03 0.09 0.65 -0.75 4.34 4.29 1c5aA10 ARG 62 HB2 -0.02 0.02 0.18 -0.04 1.90 2.04 1c5aA10 ARG 62 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.69 1c5aA10 ARG 62 HG2 -0.03 0.03 0.01 -0.04 1.67 1.64 1c5aA10 ARG 62 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.58 1c5aA10 ARG 62 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.18 1c5aA10 ARG 62 HD3 -0.02 0.04 0.02 -0.04 3.22 3.22 1c5aA10 ALA 63 H -0.04 0.53 -0.09 -0.55 8.40 8.26 1c5aA10 ALA 63 HA -0.01 0.03 0.67 -0.75 4.34 4.27 1c5aA10 ALA 63 HB3 -0.02 -0.04 0.16 -0.04 1.41 1.48 1c5aA10 GLU 64 H -0.04 0.83 0.02 -0.55 8.60 8.86 1c5aA10 GLU 64 HA -0.02 0.03 0.61 -0.75 4.29 4.16 1c5aA10 GLU 64 HB2 -0.05 0.10 0.16 -0.04 2.09 2.27 1c5aA10 GLU 64 HB3 -0.03 -0.05 0.18 -0.04 1.99 2.04 1c5aA10 GLU 64 HG2 -0.03 -0.08 0.03 -0.04 2.34 2.21 1c5aA10 GLU 64 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 1c5aA10 GLN 65 H -0.02 0.43 -0.49 -0.55 8.47 7.84 1c5aA10 GLN 65 HA -0.02 -0.02 0.66 -0.75 4.36 4.23 1c5aA10 GLN 65 HB2 -0.03 0.30 -0.26 -0.04 2.15 2.12 1c5aA10 GLN 65 HB3 -0.02 0.16 -0.02 -0.04 2.02 2.10 1c5aA10 GLN 65 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 1c5aA10 GLN 65 HG3 -0.02 -0.10 0.04 -0.04 2.39 2.26 1c5aA10 GLN 65 HE21 -0.04 0.33 -0.10 -0.04 6.97 7.12 1c5aA10 GLN 65 HE22 -0.03 -0.15 -0.13 -0.04 7.69 7.34