============================================================================= 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 2.378 -51.066 -12.489 -99.200 -91.000 TYR 15 0.840 -4.062 -51.928 -13.588 -99.200 -91.000 TYR 23 0.840 8.483 -44.717 -16.765 -99.200 -91.000 TYR 27 0.840 11.255 -37.265 -19.323 -99.200 -91.000 PHE 51 1.000 2.878 -35.990 -11.477 -99.200 -91.000 TYR 56 0.840 11.604 -38.410 -1.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c5aA6 MET 1 HA -0.03 0.01 0.19 -0.75 4.52 3.94 1c5aA6 MET 1 HB2 -0.03 -0.02 0.03 -0.04 2.15 2.10 1c5aA6 MET 1 HB3 -0.02 -0.04 -0.03 -0.04 2.03 1.90 1c5aA6 MET 1 HG2 -0.04 0.07 0.02 -0.04 2.63 2.63 1c5aA6 MET 1 HG3 -0.02 0.02 0.01 -0.04 2.56 2.52 1c5aA6 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1c5aA6 LEU 2 H -0.03 0.28 0.06 -0.55 8.37 8.13 1c5aA6 LEU 2 HA 0.01 0.07 0.45 -0.75 4.35 4.12 1c5aA6 LEU 2 HB2 0.03 0.06 0.22 -0.04 1.64 1.92 1c5aA6 LEU 2 HB3 0.04 -0.15 0.16 -0.04 1.64 1.65 1c5aA6 LEU 2 HG 0.02 0.07 0.05 -0.04 1.64 1.73 1c5aA6 LEU 2 HD13 0.09 0.01 0.03 -0.04 0.93 1.03 1c5aA6 LEU 2 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1c5aA6 GLN 3 H 0.00 0.87 0.33 -0.55 8.47 9.12 1c5aA6 GLN 3 HA 0.02 0.06 0.51 -0.75 4.36 4.19 1c5aA6 GLN 3 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 1c5aA6 GLN 3 HB3 0.00 0.12 0.10 -0.04 2.02 2.20 1c5aA6 GLN 3 HG2 0.01 0.14 0.17 -0.04 2.40 2.68 1c5aA6 GLN 3 HG3 0.01 -0.06 -0.07 -0.04 2.39 2.23 1c5aA6 GLN 3 HE21 0.01 -0.04 -0.05 -0.04 6.97 6.85 1c5aA6 GLN 3 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 1c5aA6 LYS 4 H 0.02 0.15 -0.18 -0.55 8.42 7.86 1c5aA6 LYS 4 HA 0.03 0.11 0.46 -0.75 4.32 4.17 1c5aA6 LYS 4 HB2 0.02 0.04 0.07 -0.04 1.87 1.96 1c5aA6 LYS 4 HB3 0.03 -0.02 0.03 -0.04 1.79 1.78 1c5aA6 LYS 4 HG2 0.03 0.01 -0.18 -0.04 1.46 1.28 1c5aA6 LYS 4 HG3 0.03 0.02 -0.00 -0.04 1.46 1.46 1c5aA6 LYS 4 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1c5aA6 LYS 4 HD3 0.02 0.00 -0.04 -0.04 1.68 1.63 1c5aA6 LYS 4 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 1c5aA6 LYS 4 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1c5aA6 LYS 5 H 0.04 0.17 -0.21 -0.55 8.42 7.87 1c5aA6 LYS 5 HA 0.06 0.07 0.59 -0.75 4.32 4.28 1c5aA6 LYS 5 HB2 0.06 0.07 0.14 -0.04 1.87 2.11 1c5aA6 LYS 5 HB3 0.07 0.04 -0.04 -0.04 1.79 1.82 1c5aA6 LYS 5 HG2 0.05 -0.04 -0.02 -0.04 1.46 1.41 1c5aA6 LYS 5 HG3 0.07 0.02 0.02 -0.04 1.46 1.54 1c5aA6 LYS 5 HD2 0.04 0.01 -0.00 -0.04 1.69 1.70 1c5aA6 LYS 5 HD3 0.06 0.03 0.01 -0.04 1.68 1.74 1c5aA6 LYS 5 HE2 0.06 -0.03 0.07 -0.04 2.99 3.05 1c5aA6 LYS 5 HE3 0.05 -0.01 0.02 -0.04 2.99 3.01 1c5aA6 ILE 6 H 0.05 0.42 -0.06 -0.55 8.25 8.11 1c5aA6 ILE 6 HA 0.09 0.05 0.54 -0.75 4.18 4.09 1c5aA6 ILE 6 HB 0.05 0.05 0.14 -0.04 1.89 2.09 1c5aA6 ILE 6 HG12 0.04 -0.00 0.03 -0.04 1.49 1.51 1c5aA6 ILE 6 HG13 0.03 0.08 0.02 -0.04 1.21 1.29 1c5aA6 ILE 6 HG23 0.13 0.00 -0.08 -0.04 0.93 0.95 1c5aA6 ILE 6 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.76 1c5aA6 GLU 7 H 0.06 0.78 -0.11 -0.55 8.60 8.80 1c5aA6 GLU 7 HA 0.11 0.01 0.23 -0.75 4.29 3.88 1c5aA6 GLU 7 HB2 0.05 0.08 0.08 -0.04 2.09 2.26 1c5aA6 GLU 7 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 1c5aA6 GLU 7 HG2 0.06 0.02 -0.01 -0.04 2.34 2.36 1c5aA6 GLU 7 HG3 0.05 -0.03 -0.02 -0.04 2.34 2.29 1c5aA6 GLU 8 H 0.07 0.57 -0.20 -0.55 8.60 8.50 1c5aA6 GLU 8 HA 0.09 0.07 0.82 -0.75 4.29 4.51 1c5aA6 GLU 8 HB2 0.06 0.06 0.14 -0.04 2.09 2.31 1c5aA6 GLU 8 HB3 0.08 0.07 0.12 -0.04 1.99 2.22 1c5aA6 GLU 8 HG2 0.10 -0.02 -0.07 -0.04 2.34 2.31 1c5aA6 GLU 8 HG3 0.06 -0.02 0.07 -0.04 2.34 2.41 1c5aA6 GLU 9 H 0.10 0.48 -0.08 -0.55 8.60 8.55 1c5aA6 GLU 9 HA 0.05 0.03 0.61 -0.75 4.29 4.22 1c5aA6 GLU 9 HB2 0.05 0.11 0.17 -0.04 2.09 2.37 1c5aA6 GLU 9 HB3 -0.03 -0.10 0.10 -0.04 1.99 1.92 1c5aA6 GLU 9 HG2 0.07 0.20 0.06 -0.04 2.34 2.63 1c5aA6 GLU 9 HG3 0.05 0.04 -0.03 -0.04 2.34 2.36 1c5aA6 ALA 10 H 0.09 0.92 0.22 -0.55 8.40 9.09 1c5aA6 ALA 10 HA 0.01 0.13 0.49 -0.75 4.34 4.21 1c5aA6 ALA 10 HB3 0.10 0.01 0.08 -0.04 1.41 1.55 1c5aA6 ALA 11 H 0.30 0.26 -0.51 -0.55 8.40 7.91 1c5aA6 ALA 11 HA 0.07 0.08 0.56 -0.75 4.34 4.29 1c5aA6 ALA 11 HB3 -0.08 0.06 0.20 -0.04 1.41 1.55 1c5aA6 LYS 12 H 0.14 0.97 -0.17 -0.55 8.42 8.80 1c5aA6 LYS 12 HA 0.09 0.05 0.34 -0.75 4.32 4.04 1c5aA6 LYS 12 HB2 -0.01 0.05 -0.14 -0.04 1.87 1.73 1c5aA6 LYS 12 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1c5aA6 LYS 12 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1c5aA6 LYS 12 HG3 0.05 0.03 0.05 -0.04 1.46 1.54 1c5aA6 LYS 12 HD2 0.04 -0.04 -0.05 -0.04 1.69 1.60 1c5aA6 LYS 12 HD3 0.01 -0.00 -0.11 -0.04 1.68 1.53 1c5aA6 LYS 12 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1c5aA6 LYS 12 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1c5aA6 TYR 13 H -0.10 0.74 0.08 -0.55 8.29 8.46 1c5aA6 TYR 13 HA -0.06 -0.07 0.30 -0.75 4.56 3.98 1c5aA6 TYR 13 HB2 -0.03 0.12 -0.62 -0.04 3.06 2.49 1c5aA6 TYR 13 HB3 -0.02 -0.21 -0.55 -0.04 2.98 2.16 1c5aA6 TYR 13 HD2 0.06 -0.23 -0.37 -0.04 7.15 6.57 1c5aA6 TYR 13 HE2 0.10 -0.08 -0.21 -0.04 6.85 6.62 1c5aA6 LYS 14 H -0.17 0.14 0.10 -0.55 8.42 7.94 1c5aA6 LYS 14 HA -0.10 0.19 0.70 -0.75 4.32 4.36 1c5aA6 LYS 14 HB2 -0.66 -0.05 0.14 -0.04 1.87 1.26 1c5aA6 LYS 14 HB3 -0.37 0.03 0.05 -0.04 1.79 1.46 1c5aA6 LYS 14 HG2 -0.18 -0.01 0.06 -0.04 1.46 1.30 1c5aA6 LYS 14 HG3 -0.21 0.02 0.05 -0.04 1.46 1.28 1c5aA6 LYS 14 HD2 -0.11 -0.01 0.06 -0.04 1.69 1.59 1c5aA6 LYS 14 HD3 -0.09 0.05 0.08 -0.04 1.68 1.67 1c5aA6 LYS 14 HE2 -0.08 -0.00 0.01 -0.04 2.99 2.88 1c5aA6 LYS 14 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 1c5aA6 TYR 15 H -0.07 0.13 -0.00 -0.55 8.29 7.80 1c5aA6 TYR 15 HA 0.04 0.13 0.62 -0.75 4.56 4.60 1c5aA6 TYR 15 HB2 0.16 0.06 0.19 -0.04 3.06 3.43 1c5aA6 TYR 15 HB3 0.01 -0.04 0.13 -0.04 2.98 3.05 1c5aA6 TYR 15 HD2 0.15 0.03 0.00 -0.04 7.15 7.30 1c5aA6 TYR 15 HE2 0.04 0.05 0.00 -0.04 6.85 6.89 1c5aA6 ALA 16 H 0.06 0.69 -0.12 -0.55 8.40 8.48 1c5aA6 ALA 16 HA -0.02 0.15 0.27 -0.75 4.34 3.99 1c5aA6 ALA 16 HB3 0.02 0.06 0.05 -0.04 1.41 1.49 1c5aA6 MET 17 H 0.02 0.13 -0.10 -0.55 8.47 7.97 1c5aA6 MET 17 HA -0.02 0.13 0.49 -0.75 4.52 4.36 1c5aA6 MET 17 HB2 0.01 -0.03 0.03 -0.04 2.15 2.11 1c5aA6 MET 17 HB3 -0.02 0.04 0.01 -0.04 2.03 2.03 1c5aA6 MET 17 HG2 -0.00 0.05 0.02 -0.04 2.63 2.66 1c5aA6 MET 17 HG3 0.01 -0.03 0.04 -0.04 2.56 2.55 1c5aA6 MET 17 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.06 1c5aA6 LEU 18 H -0.04 0.11 -0.35 -0.55 8.37 7.55 1c5aA6 LEU 18 HA -0.09 0.04 0.58 -0.75 4.35 4.13 1c5aA6 LEU 18 HB2 -0.12 0.19 0.14 -0.04 1.64 1.80 1c5aA6 LEU 18 HB3 -0.15 0.07 -0.04 -0.04 1.64 1.48 1c5aA6 LEU 18 HG -0.09 0.02 -0.03 -0.04 1.64 1.50 1c5aA6 LEU 18 HD13 -0.08 0.00 -0.18 -0.04 0.93 0.64 1c5aA6 LEU 18 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.73 1c5aA6 LYS 19 H -0.37 0.44 0.10 -0.55 8.42 8.02 1c5aA6 LYS 19 HA -0.37 0.15 0.69 -0.75 4.32 4.03 1c5aA6 LYS 19 HB2 -0.41 0.08 0.09 -0.04 1.87 1.58 1c5aA6 LYS 19 HB3 -0.23 0.01 0.10 -0.04 1.79 1.63 1c5aA6 LYS 19 HG2 -0.63 -0.02 -0.24 -0.04 1.46 0.54 1c5aA6 LYS 19 HG3 -0.56 -0.04 0.06 -0.04 1.46 0.87 1c5aA6 LYS 19 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 1c5aA6 LYS 19 HD3 0.02 -0.03 -0.22 -0.04 1.68 1.42 1c5aA6 LYS 19 HE2 -0.04 -0.10 -0.01 -0.04 2.99 2.80 1c5aA6 LYS 19 HE3 -0.04 -0.06 -0.03 -0.04 2.99 2.82 1c5aA6 LYS 20 H -0.16 0.67 -0.17 -0.55 8.42 8.21 1c5aA6 LYS 20 HA -0.05 0.03 0.60 -0.75 4.32 4.15 1c5aA6 LYS 20 HB2 -0.02 0.06 0.11 -0.04 1.87 1.99 1c5aA6 LYS 20 HB3 -0.03 0.04 0.18 -0.04 1.79 1.94 1c5aA6 LYS 20 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 1c5aA6 LYS 20 HG3 0.03 -0.01 -0.13 -0.04 1.46 1.31 1c5aA6 LYS 20 HD2 0.13 -0.08 0.05 -0.04 1.69 1.75 1c5aA6 LYS 20 HD3 0.10 0.03 0.02 -0.04 1.68 1.78 1c5aA6 LYS 20 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 1c5aA6 LYS 20 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 1c5aA6 CYS 21 H -0.05 0.53 -0.09 -0.55 8.50 8.33 1c5aA6 CYS 21 HA 0.06 0.01 0.51 -0.75 4.58 4.41 1c5aA6 CYS 21 HB2 -0.05 0.07 0.28 -0.04 2.97 3.22 1c5aA6 CYS 21 HB3 -0.00 0.08 0.16 -0.04 2.97 3.17 1c5aA6 CYS 22 H -0.03 0.53 -0.20 -0.55 8.50 8.25 1c5aA6 CYS 22 HA 0.14 0.09 0.27 -0.75 4.58 4.32 1c5aA6 CYS 22 HB2 -0.09 0.04 0.11 -0.04 2.97 2.99 1c5aA6 CYS 22 HB3 -0.08 0.13 0.07 -0.04 2.97 3.05 1c5aA6 TYR 23 H 0.13 0.48 -0.18 -0.55 8.29 8.17 1c5aA6 TYR 23 HA 0.08 -0.00 0.25 -0.75 4.56 4.14 1c5aA6 TYR 23 HB2 0.09 0.05 0.18 -0.04 3.06 3.34 1c5aA6 TYR 23 HB3 0.16 -0.02 0.07 -0.04 2.98 3.14 1c5aA6 TYR 23 HD2 0.05 -0.10 -0.17 -0.04 7.15 6.88 1c5aA6 TYR 23 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 1c5aA6 ASP 24 H 0.25 0.72 -0.04 -0.55 8.40 8.78 1c5aA6 ASP 24 HA 0.22 0.03 0.57 -0.75 4.63 4.69 1c5aA6 ASP 24 HB2 0.30 0.06 0.08 -0.04 2.71 3.11 1c5aA6 ASP 24 HB3 0.27 -0.05 0.03 -0.04 2.70 2.91 1c5aA6 GLY 25 H 0.29 0.46 -0.27 -0.55 8.43 8.37 1c5aA6 GLY 25 HA2 -0.45 0.01 0.61 -0.51 4.01 3.67 1c5aA6 GLY 25 HA3 -0.21 0.10 0.34 -0.51 4.01 3.73 1c5aA6 ALA 26 H 0.10 0.71 0.03 -0.55 8.40 8.69 1c5aA6 ALA 26 HA -0.07 0.05 0.33 -0.75 4.34 3.90 1c5aA6 ALA 26 HB3 -0.07 -0.01 0.03 -0.04 1.41 1.32 1c5aA6 TYR 27 H 0.18 0.49 -0.23 -0.55 8.29 8.18 1c5aA6 TYR 27 HA -0.02 0.08 0.67 -0.75 4.56 4.54 1c5aA6 TYR 27 HB2 0.03 0.08 0.14 -0.04 3.06 3.26 1c5aA6 TYR 27 HB3 0.01 -0.06 0.07 -0.04 2.98 2.95 1c5aA6 TYR 27 HD2 0.01 0.22 0.02 -0.04 7.15 7.36 1c5aA6 TYR 27 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.71 1c5aA6 ARG 28 H -0.05 0.50 -0.27 -0.55 8.46 8.08 1c5aA6 ARG 28 HA -0.03 -0.02 0.45 -0.75 4.34 3.98 1c5aA6 ARG 28 HB2 -0.06 0.07 0.07 -0.04 1.90 1.94 1c5aA6 ARG 28 HB3 -0.04 0.02 0.07 -0.04 1.80 1.81 1c5aA6 ARG 28 HG2 -0.05 -0.11 0.03 -0.04 1.67 1.50 1c5aA6 ARG 28 HG3 -0.05 -0.02 -0.11 -0.04 1.67 1.45 1c5aA6 ARG 28 HD2 -0.02 0.02 -0.21 -0.04 3.22 2.96 1c5aA6 ARG 28 HD3 -0.02 0.19 -0.26 -0.04 3.22 3.10 1c5aA6 ASN 29 H 0.01 0.15 0.23 -0.55 8.53 8.36 1c5aA6 ASN 29 HA 0.03 0.07 0.45 -0.75 4.76 4.55 1c5aA6 ASN 29 HB2 0.03 0.12 0.11 -0.04 2.88 3.10 1c5aA6 ASN 29 HB3 0.02 -0.08 0.09 -0.04 2.79 2.78 1c5aA6 ASN 29 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 1c5aA6 ASN 29 HD22 0.02 0.02 -0.07 -0.04 7.74 7.67 1c5aA6 ASP 30 H 0.01 0.13 0.09 -0.55 8.40 8.09 1c5aA6 ASP 30 HA 0.00 0.20 0.39 -0.75 4.63 4.47 1c5aA6 ASP 30 HB2 0.01 -0.06 0.18 -0.04 2.71 2.80 1c5aA6 ASP 30 HB3 0.00 0.02 0.16 -0.04 2.70 2.85 1c5aA6 ASP 31 H 0.00 0.74 0.00 -0.55 8.40 8.59 1c5aA6 ASP 31 HA 0.01 0.15 0.69 -0.75 4.63 4.73 1c5aA6 ASP 31 HB2 0.01 0.00 -0.15 -0.04 2.71 2.53 1c5aA6 ASP 31 HB3 0.01 -0.02 -0.19 -0.04 2.70 2.45 1c5aA6 GLU 32 H 0.01 0.06 0.08 -0.55 8.60 8.20 1c5aA6 GLU 32 HA 0.00 0.16 0.56 -0.75 4.29 4.26 1c5aA6 GLU 32 HB2 0.01 0.03 0.13 -0.04 2.09 2.21 1c5aA6 GLU 32 HB3 0.01 -0.11 0.19 -0.04 1.99 2.03 1c5aA6 GLU 32 HG2 0.01 0.01 -0.13 -0.04 2.34 2.18 1c5aA6 GLU 32 HG3 0.00 0.05 0.03 -0.04 2.34 2.39 1c5aA6 THR 33 H 0.01 0.11 0.07 -0.55 8.28 7.92 1c5aA6 THR 33 HA 0.00 0.25 0.50 -0.75 4.39 4.39 1c5aA6 THR 33 HB 0.01 0.24 0.01 -0.04 4.32 4.54 1c5aA6 THR 33 HG23 0.01 -0.05 -0.02 -0.04 1.22 1.12 1c5aA6 CYS 34 H -0.01 0.33 0.09 -0.55 8.50 8.36 1c5aA6 CYS 34 HA -0.01 0.10 0.62 -0.75 4.58 4.53 1c5aA6 CYS 34 HB2 -0.12 0.03 0.09 -0.04 2.97 2.93 1c5aA6 CYS 34 HB3 -0.05 0.10 0.13 -0.04 2.97 3.11 1c5aA6 GLU 35 H 0.01 0.12 -0.20 -0.55 8.60 7.99 1c5aA6 GLU 35 HA 0.02 0.11 0.22 -0.75 4.29 3.88 1c5aA6 GLU 35 HB2 0.03 0.01 0.00 -0.04 2.09 2.08 1c5aA6 GLU 35 HB3 0.01 0.07 0.00 -0.04 1.99 2.03 1c5aA6 GLU 35 HG2 0.03 0.06 -0.04 -0.04 2.34 2.35 1c5aA6 GLU 35 HG3 0.06 -0.04 -0.01 -0.04 2.34 2.31 1c5aA6 GLU 36 H 0.02 0.12 -0.34 -0.55 8.60 7.85 1c5aA6 GLU 36 HA 0.02 0.12 0.59 -0.75 4.29 4.27 1c5aA6 GLU 36 HB2 0.01 0.02 0.07 -0.04 2.09 2.15 1c5aA6 GLU 36 HB3 0.02 0.08 0.12 -0.04 1.99 2.17 1c5aA6 GLU 36 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1c5aA6 GLU 36 HG3 0.02 0.02 -0.17 -0.04 2.34 2.17 1c5aA6 ARG 37 H 0.03 0.18 -0.08 -0.55 8.46 8.04 1c5aA6 ARG 37 HA 0.05 0.05 0.50 -0.75 4.34 4.18 1c5aA6 ARG 37 HB2 0.04 0.10 0.20 -0.04 1.90 2.20 1c5aA6 ARG 37 HB3 0.08 0.01 0.02 -0.04 1.80 1.88 1c5aA6 ARG 37 HG2 0.04 0.01 0.04 -0.04 1.67 1.72 1c5aA6 ARG 37 HG3 0.03 -0.06 0.06 -0.04 1.67 1.66 1c5aA6 ARG 37 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1c5aA6 ARG 37 HD3 0.02 0.03 0.04 -0.04 3.22 3.28 1c5aA6 ALA 38 H 0.07 0.78 0.05 -0.55 8.40 8.74 1c5aA6 ALA 38 HA 0.22 -0.01 0.63 -0.75 4.34 4.42 1c5aA6 ALA 38 HB3 0.19 -0.01 0.03 -0.04 1.41 1.57 1c5aA6 ALA 39 H 0.05 0.46 -0.31 -0.55 8.40 8.05 1c5aA6 ALA 39 HA 0.03 0.07 0.71 -0.75 4.34 4.40 1c5aA6 ALA 39 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 1c5aA6 ARG 40 H 0.04 0.39 -0.10 -0.55 8.46 8.23 1c5aA6 ARG 40 HA 0.02 0.05 0.47 -0.75 4.34 4.12 1c5aA6 ARG 40 HB2 0.03 0.10 0.17 -0.04 1.90 2.16 1c5aA6 ARG 40 HB3 0.02 -0.07 0.06 -0.04 1.80 1.76 1c5aA6 ARG 40 HG2 0.01 -0.05 0.02 -0.04 1.67 1.62 1c5aA6 ARG 40 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 1c5aA6 ARG 40 HD2 0.01 -0.05 -0.02 -0.04 3.22 3.12 1c5aA6 ARG 40 HD3 0.02 0.27 -0.00 -0.04 3.22 3.47 1c5aA6 ILE 41 H 0.07 0.56 0.04 -0.55 8.25 8.36 1c5aA6 ILE 41 HA -0.00 -0.02 0.74 -0.75 4.18 4.15 1c5aA6 ILE 41 HB 0.16 0.02 0.16 -0.04 1.89 2.19 1c5aA6 ILE 41 HG12 0.05 -0.02 -0.02 -0.04 1.49 1.46 1c5aA6 ILE 41 HG13 0.14 0.33 -0.11 -0.04 1.21 1.53 1c5aA6 ILE 41 HG23 -0.26 -0.04 -0.01 -0.04 0.93 0.58 1c5aA6 ILE 41 HD13 0.27 -0.02 -0.11 -0.04 0.88 0.98 1c5aA6 LYS 42 H -0.01 0.37 0.15 -0.55 8.42 8.37 1c5aA6 LYS 42 HA -0.01 0.17 0.60 -0.75 4.32 4.33 1c5aA6 LYS 42 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 1c5aA6 LYS 42 HB3 -0.01 -0.06 0.15 -0.04 1.79 1.82 1c5aA6 LYS 42 HG2 0.01 0.10 -0.50 -0.04 1.46 1.02 1c5aA6 LYS 42 HG3 0.00 -0.05 -0.03 -0.04 1.46 1.34 1c5aA6 LYS 42 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 1c5aA6 LYS 42 HD3 -0.00 -0.12 0.00 -0.04 1.68 1.52 1c5aA6 LYS 42 HE2 0.01 -0.10 0.00 -0.04 2.99 2.86 1c5aA6 LYS 42 HE3 0.00 -0.15 0.03 -0.04 2.99 2.83 1c5aA6 ILE 43 H -0.07 0.10 -0.16 -0.55 8.25 7.57 1c5aA6 ILE 43 HA -0.05 0.12 0.34 -0.75 4.18 3.84 1c5aA6 ILE 43 HB -0.07 0.02 0.05 -0.04 1.89 1.85 1c5aA6 ILE 43 HG12 -0.18 -0.01 -0.00 -0.04 1.49 1.26 1c5aA6 ILE 43 HG13 -0.13 -0.03 -0.10 -0.04 1.21 0.90 1c5aA6 ILE 43 HG23 -0.07 0.01 0.03 -0.04 0.93 0.86 1c5aA6 ILE 43 HD13 -0.18 0.01 -0.04 -0.04 0.88 0.63 1c5aA6 GLY 44 H -0.06 0.09 -0.21 -0.55 8.43 7.70 1c5aA6 GLY 44 HA2 -0.04 0.21 0.36 -0.51 4.01 4.03 1c5aA6 GLY 44 HA3 -0.06 0.00 0.35 -0.51 4.01 3.79 1c5aA6 PRO 45 HA -0.01 0.14 0.23 -0.51 4.44 4.29 1c5aA6 PRO 45 HB2 -0.02 0.06 0.01 -0.04 2.28 2.30 1c5aA6 PRO 45 HB3 -0.02 0.11 0.09 -0.04 2.02 2.16 1c5aA6 PRO 45 HG2 -0.03 -0.06 0.13 -0.04 2.03 2.02 1c5aA6 PRO 45 HG3 -0.02 0.12 0.09 -0.04 2.03 2.17 1c5aA6 PRO 45 HD2 -0.04 0.11 0.20 -0.04 3.68 3.91 1c5aA6 PRO 45 HD3 -0.03 0.23 0.15 -0.04 3.65 3.96 1c5aA6 LYS 46 H -0.04 0.16 -0.02 -0.55 8.42 7.97 1c5aA6 LYS 46 HA -0.01 0.13 0.57 -0.75 4.32 4.25 1c5aA6 LYS 46 HB2 -0.06 0.01 0.11 -0.04 1.87 1.90 1c5aA6 LYS 46 HB3 -0.07 0.01 -0.01 -0.04 1.79 1.68 1c5aA6 LYS 46 HG2 -0.00 0.04 0.06 -0.04 1.46 1.51 1c5aA6 LYS 46 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 1c5aA6 LYS 46 HD2 -0.06 -0.04 -0.03 -0.04 1.69 1.53 1c5aA6 LYS 46 HD3 -0.01 -0.05 0.11 -0.04 1.68 1.68 1c5aA6 LYS 46 HE2 0.10 0.02 0.02 -0.04 2.99 3.09 1c5aA6 LYS 46 HE3 0.17 -0.02 0.02 -0.04 2.99 3.12 1c5aA6 CYS 47 H -0.05 0.06 -0.41 -0.55 8.50 7.56 1c5aA6 CYS 47 HA -0.05 0.06 0.51 -0.75 4.58 4.35 1c5aA6 CYS 47 HB2 -0.08 -0.05 0.03 -0.04 2.97 2.83 1c5aA6 CYS 47 HB3 -0.11 0.01 0.05 -0.04 2.97 2.88 1c5aA6 VAL 48 H -0.04 0.45 0.05 -0.55 8.24 8.15 1c5aA6 VAL 48 HA 0.13 -0.00 0.50 -0.75 4.13 4.01 1c5aA6 VAL 48 HB 0.05 0.03 -0.06 -0.04 2.12 2.10 1c5aA6 VAL 48 HG13 0.12 0.05 0.13 -0.04 0.97 1.23 1c5aA6 VAL 48 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 1c5aA6 LYS 49 H 0.02 0.52 -0.23 -0.55 8.42 8.17 1c5aA6 LYS 49 HA 0.04 0.04 0.55 -0.75 4.32 4.19 1c5aA6 LYS 49 HB2 0.02 0.09 0.15 -0.04 1.87 2.09 1c5aA6 LYS 49 HB3 0.02 0.03 0.20 -0.04 1.79 1.99 1c5aA6 LYS 49 HG2 0.04 0.00 -0.11 -0.04 1.46 1.35 1c5aA6 LYS 49 HG3 0.03 -0.01 0.03 -0.04 1.46 1.46 1c5aA6 LYS 49 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1c5aA6 LYS 49 HD3 0.03 -0.03 0.00 -0.04 1.68 1.65 1c5aA6 LYS 49 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 1c5aA6 LYS 49 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1c5aA6 ALA 50 H 0.02 0.60 -0.04 -0.55 8.40 8.44 1c5aA6 ALA 50 HA 0.03 -0.02 0.46 -0.75 4.34 4.06 1c5aA6 ALA 50 HB3 -0.04 -0.00 0.15 -0.04 1.41 1.47 1c5aA6 PHE 51 H 0.18 0.78 -0.06 -0.55 8.34 8.68 1c5aA6 PHE 51 HA 0.03 0.14 0.26 -0.75 4.62 4.31 1c5aA6 PHE 51 HB2 0.01 -0.04 -0.04 -0.04 3.15 3.04 1c5aA6 PHE 51 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 1c5aA6 PHE 51 HD2 0.03 0.16 -0.04 -0.04 7.28 7.39 1c5aA6 PHE 51 HE2 0.03 0.02 -0.18 -0.04 7.38 7.20 1c5aA6 PHE 51 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 1c5aA6 LYS 52 H 0.21 0.75 -0.02 -0.55 8.42 8.81 1c5aA6 LYS 52 HA -0.05 -0.03 0.29 -0.75 4.32 3.78 1c5aA6 LYS 52 HB2 0.15 0.04 0.12 -0.04 1.87 2.14 1c5aA6 LYS 52 HB3 0.07 0.09 0.05 -0.04 1.79 1.96 1c5aA6 LYS 52 HG2 0.02 -0.13 0.05 -0.04 1.46 1.36 1c5aA6 LYS 52 HG3 0.05 0.00 -0.09 -0.04 1.46 1.38 1c5aA6 LYS 52 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.54 1c5aA6 LYS 52 HD3 0.02 0.07 -0.07 -0.04 1.68 1.66 1c5aA6 LYS 52 HE2 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1c5aA6 LYS 52 HE3 0.00 0.07 -0.17 -0.04 2.99 2.85 1c5aA6 ASP 53 H 0.07 0.53 -0.22 -0.55 8.40 8.23 1c5aA6 ASP 53 HA 0.11 0.02 0.78 -0.75 4.63 4.79 1c5aA6 ASP 53 HB2 0.07 0.22 0.16 -0.04 2.71 3.11 1c5aA6 ASP 53 HB3 0.08 -0.11 -0.02 -0.04 2.70 2.61 1c5aA6 CYS 54 H 0.06 0.65 0.06 -0.55 8.50 8.72 1c5aA6 CYS 54 HA 0.04 -0.05 0.53 -0.75 4.58 4.35 1c5aA6 CYS 54 HB2 0.08 0.25 0.27 -0.04 2.97 3.53 1c5aA6 CYS 54 HB3 0.05 0.01 -0.06 -0.04 2.97 2.94 1c5aA6 CYS 55 H -0.07 0.73 -0.11 -0.55 8.50 8.50 1c5aA6 CYS 55 HA -0.10 0.23 0.43 -0.75 4.58 4.39 1c5aA6 CYS 55 HB2 -0.28 0.10 0.10 -0.04 2.97 2.85 1c5aA6 CYS 55 HB3 -0.30 0.24 0.12 -0.04 2.97 2.99 1c5aA6 TYR 56 H 0.10 0.58 -0.16 -0.55 8.29 8.26 1c5aA6 TYR 56 HA -0.03 -0.04 0.53 -0.75 4.56 4.26 1c5aA6 TYR 56 HB2 -0.02 0.03 0.18 -0.04 3.06 3.22 1c5aA6 TYR 56 HB3 -0.01 0.12 0.24 -0.04 2.98 3.28 1c5aA6 TYR 56 HD2 -0.01 -0.01 0.03 -0.04 7.15 7.11 1c5aA6 TYR 56 HE2 -0.00 -0.01 -0.00 -0.04 6.85 6.79 1c5aA6 ILE 57 H 0.00 0.61 -0.10 -0.55 8.25 8.22 1c5aA6 ILE 57 HA -0.26 0.00 0.52 -0.75 4.18 3.69 1c5aA6 ILE 57 HB -0.04 0.08 0.08 -0.04 1.89 1.98 1c5aA6 ILE 57 HG12 0.05 0.34 0.05 -0.04 1.49 1.89 1c5aA6 ILE 57 HG13 0.02 -0.02 0.01 -0.04 1.21 1.18 1c5aA6 ILE 57 HG23 -0.06 -0.03 -0.11 -0.04 0.93 0.69 1c5aA6 ILE 57 HD13 0.05 -0.07 0.01 -0.04 0.88 0.83 1c5aA6 ALA 58 H -0.08 0.67 -0.06 -0.55 8.40 8.39 1c5aA6 ALA 58 HA -0.10 0.00 0.57 -0.75 4.34 4.06 1c5aA6 ALA 58 HB3 -0.09 0.02 0.21 -0.04 1.41 1.51 1c5aA6 ASN 59 H -0.09 0.73 -0.02 -0.55 8.53 8.60 1c5aA6 ASN 59 HA -0.06 0.05 0.58 -0.75 4.76 4.57 1c5aA6 ASN 59 HB2 -0.04 0.02 0.17 -0.04 2.88 2.99 1c5aA6 ASN 59 HB3 -0.07 0.06 0.17 -0.04 2.79 2.90 1c5aA6 ASN 59 HD21 -0.04 0.02 -0.18 -0.04 7.03 6.80 1c5aA6 ASN 59 HD22 0.01 -0.07 -0.02 -0.04 7.74 7.63 1c5aA6 GLN 60 H -0.27 0.70 -0.01 -0.55 8.47 8.34 1c5aA6 GLN 60 HA -0.16 -0.02 0.56 -0.75 4.36 3.98 1c5aA6 GLN 60 HB2 -0.57 0.03 0.18 -0.04 2.15 1.74 1c5aA6 GLN 60 HB3 -0.26 0.14 0.27 -0.04 2.02 2.13 1c5aA6 GLN 60 HG2 -0.13 0.07 -0.08 -0.04 2.40 2.22 1c5aA6 GLN 60 HG3 -0.17 -0.05 0.06 -0.04 2.39 2.19 1c5aA6 GLN 60 HE21 -0.23 0.02 0.01 -0.04 6.97 6.73 1c5aA6 GLN 60 HE22 -0.05 -0.10 0.03 -0.04 7.69 7.52 1c5aA6 VAL 61 H -0.12 0.71 0.00 -0.55 8.24 8.28 1c5aA6 VAL 61 HA -0.07 -0.01 0.61 -0.75 4.13 3.91 1c5aA6 VAL 61 HB -0.08 0.09 0.24 -0.04 2.12 2.32 1c5aA6 VAL 61 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 1c5aA6 VAL 61 HG23 -0.07 0.02 0.05 -0.04 0.95 0.90 1c5aA6 ARG 62 H -0.07 0.67 0.04 -0.55 8.46 8.54 1c5aA6 ARG 62 HA -0.04 0.25 0.50 -0.75 4.34 4.30 1c5aA6 ARG 62 HB2 -0.05 -0.02 0.16 -0.04 1.90 1.95 1c5aA6 ARG 62 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.76 1c5aA6 ARG 62 HG2 -0.04 0.02 0.05 -0.04 1.67 1.66 1c5aA6 ARG 62 HG3 -0.06 0.08 0.11 -0.04 1.67 1.76 1c5aA6 ARG 62 HD2 -0.04 -0.03 0.03 -0.04 3.22 3.14 1c5aA6 ARG 62 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 1c5aA6 ALA 63 H -0.06 0.57 -0.15 -0.55 8.40 8.21 1c5aA6 ALA 63 HA -0.03 0.06 0.76 -0.75 4.34 4.38 1c5aA6 ALA 63 HB3 -0.04 -0.03 0.12 -0.04 1.41 1.42 1c5aA6 GLU 64 H -0.05 0.39 -0.11 -0.55 8.60 8.29 1c5aA6 GLU 64 HA -0.03 -0.03 0.63 -0.75 4.29 4.10 1c5aA6 GLU 64 HB2 -0.04 -0.01 0.17 -0.04 2.09 2.17 1c5aA6 GLU 64 HB3 -0.05 0.08 0.26 -0.04 1.99 2.24 1c5aA6 GLU 64 HG2 -0.03 0.00 -0.11 -0.04 2.34 2.16 1c5aA6 GLU 64 HG3 -0.03 -0.08 0.06 -0.04 2.34 2.25 1c5aA6 GLN 65 H -0.04 0.89 0.11 -0.55 8.47 8.89 1c5aA6 GLN 65 HA -0.02 -0.00 0.56 -0.75 4.36 4.14 1c5aA6 GLN 65 HB2 -0.03 0.03 0.04 -0.04 2.15 2.15 1c5aA6 GLN 65 HB3 -0.03 -0.12 0.06 -0.04 2.02 1.89 1c5aA6 GLN 65 HG2 -0.03 -0.06 -0.32 -0.04 2.40 1.95 1c5aA6 GLN 65 HG3 -0.03 -0.11 -0.04 -0.04 2.39 2.17 1c5aA6 GLN 65 HE21 -0.02 0.71 0.16 -0.04 6.97 7.79 1c5aA6 GLN 65 HE22 -0.02 -0.16 0.06 -0.04 7.69 7.54