============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 17 0.900 8.400 9.380 -15.112 -99.200 -91.000 TYR 29 0.840 -8.792 12.151 1.428 -99.200 -91.000 HIS 33 0.900 -10.023 6.112 -2.726 -99.200 -91.000 PHE 39 1.000 -5.819 -5.588 -4.689 -99.200 -91.000 TYR 73 0.840 2.343 -0.837 -11.139 -99.200 -91.000 PHE 76 1.000 0.975 3.596 -5.738 -99.200 -91.000 TYR 77 0.840 -3.337 2.735 -13.554 -99.200 -91.000 HIS 82 0.900 -11.328 5.510 -6.198 -99.200 -91.000 TYR 85 0.840 -2.402 13.010 -6.490 -99.200 -91.000 HIS 93 0.900 -2.936 3.370 -19.369 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cwwA16 GLY -5 HA2 0.00 -0.02 0.19 -0.51 4.01 3.68 1cwwA16 GLY -5 HA3 0.00 -0.04 0.10 -0.51 4.01 3.56 1cwwA16 PRO -4 HA 0.00 0.08 0.48 -0.51 4.44 4.49 1cwwA16 PRO -4 HB2 0.01 0.01 0.09 -0.04 2.28 2.35 1cwwA16 PRO -4 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1cwwA16 PRO -4 HG2 0.01 0.01 0.15 -0.04 2.03 2.16 1cwwA16 PRO -4 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1cwwA16 PRO -4 HD2 0.01 0.08 0.13 -0.04 3.68 3.86 1cwwA16 PRO -4 HD3 0.01 0.12 0.14 -0.04 3.65 3.87 1cwwA16 LEU -3 H 0.00 0.28 0.27 -0.55 8.37 8.38 1cwwA16 LEU -3 HA 0.01 0.07 0.67 -0.75 4.35 4.35 1cwwA16 LEU -3 HB2 0.00 0.09 0.08 -0.04 1.64 1.77 1cwwA16 LEU -3 HB3 0.00 -0.02 0.17 -0.04 1.64 1.74 1cwwA16 LEU -3 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 1cwwA16 LEU -3 HD13 0.00 0.00 -0.20 -0.04 0.93 0.69 1cwwA16 LEU -3 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 1cwwA16 GLY -2 H 0.01 0.26 0.21 -0.55 8.43 8.36 1cwwA16 GLY -2 HA2 -0.00 0.01 0.49 -0.51 4.01 4.00 1cwwA16 GLY -2 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 1cwwA16 SER -1 H -0.01 0.07 0.12 -0.55 8.46 8.10 1cwwA16 SER -1 HA 0.01 0.09 0.45 -0.75 4.49 4.28 1cwwA16 SER -1 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.98 1cwwA16 SER -1 HB3 -0.02 0.08 0.27 -0.04 3.93 4.21 1cwwA16 MET 1 H -0.03 0.35 0.15 -0.55 8.47 8.38 1cwwA16 MET 1 HA 0.02 -0.03 0.48 -0.75 4.52 4.24 1cwwA16 MET 1 HB2 -0.03 -0.11 0.07 -0.04 2.15 2.04 1cwwA16 MET 1 HB3 0.00 -0.03 -0.44 -0.04 2.03 1.52 1cwwA16 MET 1 HG2 -0.17 0.05 -0.13 -0.04 2.63 2.34 1cwwA16 MET 1 HG3 -0.43 0.00 -0.08 -0.04 2.56 2.01 1cwwA16 MET 1 HE3 0.02 0.16 -0.20 -0.04 2.10 2.04 1cwwA16 ASP 2 H -0.05 0.10 0.12 -0.55 8.40 8.02 1cwwA16 ASP 2 HA -0.02 0.16 0.59 -0.75 4.63 4.60 1cwwA16 ASP 2 HB2 0.03 0.14 0.17 -0.04 2.71 3.00 1cwwA16 ASP 2 HB3 0.00 -0.04 0.18 -0.04 2.70 2.80 1cwwA16 ALA 3 H -0.03 0.24 0.21 -0.55 8.40 8.28 1cwwA16 ALA 3 HA -0.05 0.15 0.37 -0.75 4.34 4.05 1cwwA16 ALA 3 HB3 -0.02 0.05 0.10 -0.04 1.41 1.49 1cwwA16 LYS 4 H -0.02 0.12 -0.06 -0.55 8.42 7.91 1cwwA16 LYS 4 HA -0.01 0.11 0.41 -0.75 4.32 4.08 1cwwA16 LYS 4 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1cwwA16 LYS 4 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 1cwwA16 LYS 4 HG2 0.01 0.07 -0.07 -0.04 1.46 1.43 1cwwA16 LYS 4 HG3 0.02 0.01 -0.18 -0.04 1.46 1.27 1cwwA16 LYS 4 HD2 0.00 -0.04 0.08 -0.04 1.69 1.69 1cwwA16 LYS 4 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1cwwA16 LYS 4 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1cwwA16 LYS 4 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1cwwA16 ALA 5 H -0.02 0.00 -0.39 -0.55 8.40 7.45 1cwwA16 ALA 5 HA 0.10 0.11 0.44 -0.75 4.34 4.24 1cwwA16 ALA 5 HB3 0.08 0.03 0.04 -0.04 1.41 1.51 1cwwA16 ARG 6 H -0.20 0.82 -0.02 -0.55 8.46 8.51 1cwwA16 ARG 6 HA -0.25 0.03 0.32 -0.75 4.34 3.69 1cwwA16 ARG 6 HB2 -0.27 -0.01 -0.02 -0.04 1.90 1.56 1cwwA16 ARG 6 HB3 -0.12 0.04 -0.02 -0.04 1.80 1.66 1cwwA16 ARG 6 HG2 -0.08 -0.03 -0.03 -0.04 1.67 1.49 1cwwA16 ARG 6 HG3 -0.16 -0.04 -0.03 -0.04 1.67 1.39 1cwwA16 ARG 6 HD2 -0.07 0.17 0.09 -0.04 3.22 3.37 1cwwA16 ARG 6 HD3 -0.12 -0.13 -0.05 -0.04 3.22 2.87 1cwwA16 ASN 7 H -0.05 0.36 -0.50 -0.55 8.53 7.79 1cwwA16 ASN 7 HA -0.02 0.07 0.59 -0.75 4.76 4.64 1cwwA16 ASN 7 HB2 -0.02 0.16 0.20 -0.04 2.88 3.18 1cwwA16 ASN 7 HB3 -0.03 -0.04 -0.01 -0.04 2.79 2.66 1cwwA16 ASN 7 HD21 -0.03 0.07 -0.12 -0.04 7.03 6.92 1cwwA16 ASN 7 HD22 -0.03 -0.06 -0.02 -0.04 7.74 7.60 1cwwA16 CYS 8 H 0.02 0.58 -0.01 -0.55 8.50 8.54 1cwwA16 CYS 8 HA -0.01 -0.05 0.36 -0.75 4.58 4.13 1cwwA16 CYS 8 HB2 0.11 0.05 0.25 -0.04 2.97 3.34 1cwwA16 CYS 8 HB3 0.18 0.29 0.18 -0.04 2.97 3.58 1cwwA16 LEU 9 H 0.08 0.18 -0.90 -0.55 8.37 7.18 1cwwA16 LEU 9 HA 0.20 0.07 0.36 -0.75 4.35 4.23 1cwwA16 LEU 9 HB2 0.29 -0.02 -0.03 -0.04 1.64 1.84 1cwwA16 LEU 9 HB3 0.09 0.12 0.06 -0.04 1.64 1.86 1cwwA16 LEU 9 HG 0.13 0.04 -0.34 -0.04 1.64 1.42 1cwwA16 LEU 9 HD13 0.40 -0.02 -0.14 -0.04 0.93 1.14 1cwwA16 LEU 9 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.93 1cwwA16 LEU 10 H 0.04 0.46 0.00 -0.55 8.37 8.33 1cwwA16 LEU 10 HA 0.05 0.04 0.43 -0.75 4.35 4.12 1cwwA16 LEU 10 HB2 0.00 0.10 0.18 -0.04 1.64 1.88 1cwwA16 LEU 10 HB3 0.00 -0.06 0.02 -0.04 1.64 1.56 1cwwA16 LEU 10 HG 0.02 0.01 0.01 -0.04 1.64 1.63 1cwwA16 LEU 10 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.87 1cwwA16 LEU 10 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1cwwA16 GLN 11 H -0.01 0.89 -0.06 -0.55 8.47 8.74 1cwwA16 GLN 11 HA -0.05 0.01 0.41 -0.75 4.36 3.97 1cwwA16 GLN 11 HB2 -0.08 0.02 -0.02 -0.04 2.15 2.03 1cwwA16 GLN 11 HB3 -0.21 0.04 0.01 -0.04 2.02 1.82 1cwwA16 GLN 11 HG2 -0.27 -0.03 -0.15 -0.04 2.40 1.91 1cwwA16 GLN 11 HG3 -0.10 -0.03 0.04 -0.04 2.39 2.25 1cwwA16 GLN 11 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.83 1cwwA16 GLN 11 HE22 -0.09 -0.02 -0.02 -0.04 7.69 7.51 1cwwA16 HIS 12 H 0.02 0.40 -0.49 -0.55 8.41 7.79 1cwwA16 HIS 12 HA 0.03 0.09 0.59 -0.75 4.63 4.58 1cwwA16 HIS 12 HB2 0.05 0.26 0.13 -0.04 3.26 3.66 1cwwA16 HIS 12 HB3 0.04 -0.14 0.19 -0.04 3.20 3.24 1cwwA16 HIS 12 HD2 0.03 -0.06 0.01 -0.04 6.97 6.90 1cwwA16 HIS 12 HE1 0.03 0.01 0.06 -0.04 7.75 7.81 1cwwA16 ARG 13 H 0.03 0.57 -1.23 -0.55 8.46 7.28 1cwwA16 ARG 13 HA 0.05 0.02 0.38 -0.75 4.34 4.04 1cwwA16 ARG 13 HB2 0.01 0.24 0.17 -0.04 1.90 2.28 1cwwA16 ARG 13 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 1cwwA16 ARG 13 HG2 0.02 0.07 0.11 -0.04 1.67 1.83 1cwwA16 ARG 13 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 1cwwA16 ARG 13 HD2 0.03 -0.19 0.13 -0.04 3.22 3.14 1cwwA16 ARG 13 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1cwwA16 GLU 14 H 0.06 0.20 -0.24 -0.55 8.60 8.07 1cwwA16 GLU 14 HA 0.03 0.08 0.35 -0.75 4.29 4.00 1cwwA16 GLU 14 HB2 0.06 -0.00 0.07 -0.04 2.09 2.17 1cwwA16 GLU 14 HB3 0.05 0.04 -0.02 -0.04 1.99 2.01 1cwwA16 GLU 14 HG2 0.03 0.02 0.03 -0.04 2.34 2.37 1cwwA16 GLU 14 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 1cwwA16 ALA 15 H 0.08 0.45 -0.49 -0.55 8.40 7.90 1cwwA16 ALA 15 HA 0.04 0.16 0.87 -0.75 4.34 4.65 1cwwA16 ALA 15 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1cwwA16 LEU 16 H 0.07 0.24 0.05 -0.55 8.37 8.18 1cwwA16 LEU 16 HA 0.07 0.07 0.37 -0.75 4.35 4.10 1cwwA16 LEU 16 HB2 0.07 0.11 -0.04 -0.04 1.64 1.73 1cwwA16 LEU 16 HB3 0.04 -0.06 0.32 -0.04 1.64 1.90 1cwwA16 LEU 16 HG 0.06 -0.03 -0.16 -0.04 1.64 1.48 1cwwA16 LEU 16 HD13 0.09 0.06 -0.08 -0.04 0.93 0.96 1cwwA16 LEU 16 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1cwwA16 GLU 17 H 0.03 0.27 0.08 -0.55 8.60 8.44 1cwwA16 GLU 17 HA 0.01 0.13 0.34 -0.75 4.29 4.01 1cwwA16 GLU 17 HB2 0.02 -0.01 0.10 -0.04 2.09 2.15 1cwwA16 GLU 17 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 1cwwA16 GLU 17 HG2 0.01 -0.00 0.07 -0.04 2.34 2.37 1cwwA16 GLU 17 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1cwwA16 LYS 18 H 0.02 0.01 -1.18 -0.55 8.42 6.72 1cwwA16 LYS 18 HA 0.01 0.08 0.55 -0.75 4.32 4.21 1cwwA16 LYS 18 HB2 0.02 0.05 -0.03 -0.04 1.87 1.87 1cwwA16 LYS 18 HB3 0.03 0.00 0.06 -0.04 1.79 1.83 1cwwA16 LYS 18 HG2 0.03 -0.01 -0.16 -0.04 1.46 1.28 1cwwA16 LYS 18 HG3 0.02 -0.05 0.03 -0.04 1.46 1.42 1cwwA16 LYS 18 HD2 0.02 0.06 0.06 -0.04 1.69 1.80 1cwwA16 LYS 18 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1cwwA16 LYS 18 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1cwwA16 LYS 18 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1cwwA16 ASP 19 H -0.01 0.66 0.10 -0.55 8.40 8.60 1cwwA16 ASP 19 HA -0.02 0.17 0.92 -0.75 4.63 4.95 1cwwA16 ASP 19 HB2 0.01 0.14 0.16 -0.04 2.71 2.99 1cwwA16 ASP 19 HB3 0.04 -0.09 0.09 -0.04 2.70 2.70 1cwwA16 ILE 20 H -0.06 0.68 0.21 -0.55 8.25 8.53 1cwwA16 ILE 20 HA -0.21 -0.00 0.54 -0.75 4.18 3.75 1cwwA16 ILE 20 HB 0.04 0.09 0.06 -0.04 1.89 2.04 1cwwA16 ILE 20 HG12 0.05 -0.05 -0.01 -0.04 1.49 1.45 1cwwA16 ILE 20 HG13 0.04 0.09 0.17 -0.04 1.21 1.46 1cwwA16 ILE 20 HG23 0.22 -0.03 -0.16 -0.04 0.93 0.92 1cwwA16 ILE 20 HD13 0.23 -0.01 -0.07 -0.04 0.88 0.99 1cwwA16 LYS 21 H -0.38 0.32 0.33 -0.55 8.42 8.13 1cwwA16 LYS 21 HA -0.03 0.11 0.68 -0.75 4.32 4.33 1cwwA16 LYS 21 HB2 -0.19 0.22 0.09 -0.04 1.87 1.95 1cwwA16 LYS 21 HB3 0.02 -0.09 -0.07 -0.04 1.79 1.62 1cwwA16 LYS 21 HG2 0.05 -0.13 -0.01 -0.04 1.46 1.33 1cwwA16 LYS 21 HG3 0.00 0.05 -0.02 -0.04 1.46 1.45 1cwwA16 LYS 21 HD2 0.12 -0.01 0.01 -0.04 1.69 1.76 1cwwA16 LYS 21 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.65 1cwwA16 LYS 21 HE2 0.01 0.07 -0.10 -0.04 2.99 2.93 1cwwA16 LYS 21 HE3 -0.06 0.13 -0.06 -0.04 2.99 2.97 1cwwA16 THR 22 H 0.04 0.10 0.04 -0.55 8.28 7.91 1cwwA16 THR 22 HA 0.08 0.21 0.67 -0.75 4.39 4.59 1cwwA16 THR 22 HB 0.03 0.13 -0.11 -0.04 4.32 4.33 1cwwA16 THR 22 HG23 0.03 0.03 0.02 -0.04 1.22 1.27 1cwwA16 SER 23 H 0.05 0.18 0.05 -0.55 8.46 8.19 1cwwA16 SER 23 HA 0.02 0.12 0.32 -0.75 4.49 4.20 1cwwA16 SER 23 HB2 0.24 -0.08 -0.02 -0.04 3.95 4.05 1cwwA16 SER 23 HB3 0.17 0.10 0.05 -0.04 3.93 4.21 1cwwA16 TYR 24 H 0.40 0.14 0.16 -0.55 8.29 8.43 1cwwA16 TYR 24 HA -0.08 0.09 0.53 -0.75 4.56 4.35 1cwwA16 TYR 24 HB2 0.09 0.02 0.17 -0.04 3.06 3.30 1cwwA16 TYR 24 HB3 0.10 0.07 -0.00 -0.04 2.98 3.10 1cwwA16 TYR 24 HD2 0.03 -0.04 0.03 -0.04 7.15 7.14 1cwwA16 TYR 24 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1cwwA16 ILE 25 H 0.23 0.33 0.09 -0.55 8.25 8.35 1cwwA16 ILE 25 HA 0.29 0.10 0.40 -0.75 4.18 4.21 1cwwA16 ILE 25 HB 0.14 0.28 0.20 -0.04 1.89 2.46 1cwwA16 ILE 25 HG12 0.18 0.08 -0.00 -0.04 1.49 1.71 1cwwA16 ILE 25 HG13 0.20 -0.10 0.09 -0.04 1.21 1.37 1cwwA16 ILE 25 HG23 0.14 -0.04 -0.19 -0.04 0.93 0.80 1cwwA16 ILE 25 HD13 -0.09 0.07 0.10 -0.04 0.88 0.92 1cwwA16 MET 26 H 0.10 0.39 -0.58 -0.55 8.47 7.84 1cwwA16 MET 26 HA 0.10 0.06 0.33 -0.75 4.52 4.24 1cwwA16 MET 26 HB2 0.06 -0.01 -0.10 -0.04 2.15 2.06 1cwwA16 MET 26 HB3 0.04 0.05 -0.37 -0.04 2.03 1.70 1cwwA16 MET 26 HG2 0.01 0.01 -0.37 -0.04 2.63 2.24 1cwwA16 MET 26 HG3 0.03 -0.02 -0.09 -0.04 2.56 2.44 1cwwA16 MET 26 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.05 1cwwA16 ASP 27 H -0.03 0.26 -0.55 -0.55 8.40 7.53 1cwwA16 ASP 27 HA -0.09 0.02 0.44 -0.75 4.63 4.24 1cwwA16 ASP 27 HB2 -0.23 0.15 0.18 -0.04 2.71 2.78 1cwwA16 ASP 27 HB3 -0.41 0.12 0.16 -0.04 2.70 2.53 1cwwA16 HIS 28 H -0.10 0.50 -0.20 -0.55 8.41 8.07 1cwwA16 HIS 28 HA -0.11 0.07 0.42 -0.75 4.63 4.26 1cwwA16 HIS 28 HB2 -0.03 0.15 0.14 -0.04 3.26 3.48 1cwwA16 HIS 28 HB3 -0.17 -0.02 0.00 -0.04 3.20 2.97 1cwwA16 HIS 28 HD2 0.05 -0.02 -0.21 -0.04 6.97 6.74 1cwwA16 HIS 28 HE1 -0.18 -0.00 -0.03 -0.04 7.75 7.50 1cwwA16 MET 29 H 0.10 0.31 -0.37 -0.55 8.47 7.96 1cwwA16 MET 29 HA 0.09 0.07 0.39 -0.75 4.52 4.32 1cwwA16 MET 29 HB2 0.10 0.10 0.10 -0.04 2.15 2.41 1cwwA16 MET 29 HB3 0.12 -0.07 -0.09 -0.04 2.03 1.94 1cwwA16 MET 29 HG2 0.11 -0.02 -0.21 -0.04 2.63 2.48 1cwwA16 MET 29 HG3 0.19 0.20 -0.04 -0.04 2.56 2.87 1cwwA16 MET 29 HE3 0.12 0.00 -0.06 -0.04 2.10 2.12 1cwwA16 ILE 30 H 0.04 0.46 -0.24 -0.55 8.25 7.96 1cwwA16 ILE 30 HA 0.07 0.04 0.60 -0.75 4.18 4.13 1cwwA16 ILE 30 HB -0.00 0.08 0.06 -0.04 1.89 1.99 1cwwA16 ILE 30 HG12 0.03 -0.12 -0.10 -0.04 1.49 1.25 1cwwA16 ILE 30 HG13 0.02 0.47 0.12 -0.04 1.21 1.78 1cwwA16 ILE 30 HG23 0.01 0.03 -0.10 -0.04 0.93 0.84 1cwwA16 ILE 30 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 1cwwA16 SER 31 H 0.01 0.53 -0.09 -0.55 8.46 8.36 1cwwA16 SER 31 HA 0.01 0.05 0.40 -0.75 4.49 4.19 1cwwA16 SER 31 HB2 -0.05 0.11 0.15 -0.04 3.95 4.12 1cwwA16 SER 31 HB3 0.00 0.03 0.04 -0.04 3.93 3.97 1cwwA16 ASP 32 H 0.10 0.11 -0.72 -0.55 8.40 7.35 1cwwA16 ASP 32 HA 0.14 0.08 0.48 -0.75 4.63 4.57 1cwwA16 ASP 32 HB2 0.11 0.28 0.16 -0.04 2.71 3.22 1cwwA16 ASP 32 HB3 0.27 -0.07 0.09 -0.04 2.70 2.96 1cwwA16 GLY 33 H 0.14 0.18 -0.48 -0.55 8.43 7.72 1cwwA16 GLY 33 HA2 0.04 0.11 0.29 -0.51 4.01 3.94 1cwwA16 GLY 33 HA3 0.02 0.16 0.75 -0.51 4.01 4.44 1cwwA16 PHE 34 H 0.41 0.24 -0.02 -0.55 8.34 8.42 1cwwA16 PHE 34 HA 0.03 0.11 0.54 -0.75 4.62 4.55 1cwwA16 PHE 34 HB2 0.06 0.08 0.10 -0.04 3.15 3.35 1cwwA16 PHE 34 HB3 0.06 -0.10 0.05 -0.04 3.06 3.03 1cwwA16 PHE 34 HD2 0.05 -0.08 -0.21 -0.04 7.28 7.00 1cwwA16 PHE 34 HE2 0.05 -0.05 -0.17 -0.04 7.38 7.17 1cwwA16 PHE 34 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.27 1cwwA16 LEU 35 H 0.15 0.25 -0.06 -0.55 8.37 8.16 1cwwA16 LEU 35 HA 0.07 0.14 0.92 -0.75 4.35 4.73 1cwwA16 LEU 35 HB2 0.07 -0.03 -0.16 -0.04 1.64 1.47 1cwwA16 LEU 35 HB3 0.04 -0.02 -0.08 -0.04 1.64 1.54 1cwwA16 LEU 35 HG 0.12 -0.02 -0.31 -0.04 1.64 1.39 1cwwA16 LEU 35 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 1cwwA16 LEU 35 HD23 0.07 0.04 -0.15 -0.04 0.89 0.81 1cwwA16 THR 36 H 0.03 0.10 0.13 -0.55 8.28 7.98 1cwwA16 THR 36 HA 0.01 0.33 0.73 -0.75 4.39 4.71 1cwwA16 THR 36 HB 0.00 -0.11 0.17 -0.04 4.32 4.33 1cwwA16 THR 36 HG23 -0.00 0.09 -0.06 -0.04 1.22 1.21 1cwwA16 ILE 37 H 0.00 0.26 0.16 -0.55 8.25 8.12 1cwwA16 ILE 37 HA -0.00 0.12 0.38 -0.75 4.18 3.93 1cwwA16 ILE 37 HB -0.00 -0.00 0.11 -0.04 1.89 1.95 1cwwA16 ILE 37 HG12 -0.00 0.05 0.04 -0.04 1.49 1.53 1cwwA16 ILE 37 HG13 -0.00 -0.01 0.11 -0.04 1.21 1.27 1cwwA16 ILE 37 HG23 -0.00 0.01 -0.01 -0.04 0.93 0.88 1cwwA16 ILE 37 HD13 -0.00 0.02 0.02 -0.04 0.88 0.88 1cwwA16 SER 38 H 0.00 0.08 -0.23 -0.55 8.46 7.77 1cwwA16 SER 38 HA -0.00 0.13 0.41 -0.75 4.49 4.27 1cwwA16 SER 38 HB2 -0.00 0.08 -0.03 -0.04 3.95 3.96 1cwwA16 SER 38 HB3 -0.00 0.06 0.06 -0.04 3.93 4.01 1cwwA16 GLU 39 H 0.01 0.05 -0.36 -0.55 8.60 7.76 1cwwA16 GLU 39 HA 0.00 0.11 0.43 -0.75 4.29 4.08 1cwwA16 GLU 39 HB2 0.02 0.10 0.12 -0.04 2.09 2.28 1cwwA16 GLU 39 HB3 0.01 0.05 0.01 -0.04 1.99 2.03 1cwwA16 GLU 39 HG2 0.01 -0.11 0.07 -0.04 2.34 2.27 1cwwA16 GLU 39 HG3 0.02 0.02 0.12 -0.04 2.34 2.46 1cwwA16 GLU 40 H 0.01 0.57 -0.13 -0.55 8.60 8.50 1cwwA16 GLU 40 HA 0.00 0.01 0.28 -0.75 4.29 3.83 1cwwA16 GLU 40 HB2 0.00 0.02 -0.04 -0.04 2.09 2.03 1cwwA16 GLU 40 HB3 -0.00 0.04 0.14 -0.04 1.99 2.13 1cwwA16 GLU 40 HG2 -0.01 0.03 -0.36 -0.04 2.34 1.95 1cwwA16 GLU 40 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 1cwwA16 GLU 41 H -0.00 0.64 -0.14 -0.55 8.60 8.55 1cwwA16 GLU 41 HA -0.00 0.03 0.33 -0.75 4.29 3.89 1cwwA16 GLU 41 HB2 -0.00 0.05 0.11 -0.04 2.09 2.21 1cwwA16 GLU 41 HB3 -0.00 0.03 0.14 -0.04 1.99 2.11 1cwwA16 GLU 41 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1cwwA16 GLU 41 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1cwwA16 LYS 42 H -0.00 0.41 -0.19 -0.55 8.42 8.09 1cwwA16 LYS 42 HA -0.00 0.03 0.39 -0.75 4.32 3.98 1cwwA16 LYS 42 HB2 -0.00 0.03 0.12 -0.04 1.87 1.97 1cwwA16 LYS 42 HB3 -0.00 0.05 0.11 -0.04 1.79 1.90 1cwwA16 LYS 42 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.25 1cwwA16 LYS 42 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1cwwA16 LYS 42 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1cwwA16 LYS 42 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1cwwA16 LYS 42 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 1cwwA16 LYS 42 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1cwwA16 VAL 43 H -0.00 0.53 -0.08 -0.55 8.24 8.13 1cwwA16 VAL 43 HA -0.00 0.02 0.38 -0.75 4.13 3.77 1cwwA16 VAL 43 HB 0.00 0.05 0.05 -0.04 2.12 2.18 1cwwA16 VAL 43 HG13 0.00 -0.00 -0.05 -0.04 0.97 0.88 1cwwA16 VAL 43 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 1cwwA16 ARG 44 H -0.00 0.48 -0.25 -0.55 8.46 8.14 1cwwA16 ARG 44 HA 0.00 0.01 0.58 -0.75 4.34 4.18 1cwwA16 ARG 44 HB2 -0.01 -0.11 0.03 -0.04 1.90 1.77 1cwwA16 ARG 44 HB3 -0.01 0.13 0.04 -0.04 1.80 1.93 1cwwA16 ARG 44 HG2 -0.00 0.06 -0.12 -0.04 1.67 1.56 1cwwA16 ARG 44 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.61 1cwwA16 ARG 44 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1cwwA16 ARG 44 HD3 -0.02 -0.06 -0.03 -0.04 3.22 3.07 1cwwA16 ASN 45 H -0.00 0.41 -0.12 -0.55 8.53 8.27 1cwwA16 ASN 45 HA -0.00 0.02 0.53 -0.75 4.76 4.56 1cwwA16 ASN 45 HB2 -0.00 -0.12 0.07 -0.04 2.88 2.79 1cwwA16 ASN 45 HB3 -0.00 0.44 0.16 -0.04 2.79 3.35 1cwwA16 ASN 45 HD21 -0.00 -0.08 -0.16 -0.04 7.03 6.76 1cwwA16 ASN 45 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.63 1cwwA16 GLU 46 H -0.00 0.33 -0.25 -0.55 8.60 8.14 1cwwA16 GLU 46 HA -0.00 0.01 0.34 -0.75 4.29 3.89 1cwwA16 GLU 46 HB2 -0.00 0.09 -0.18 -0.04 2.09 1.96 1cwwA16 GLU 46 HB3 -0.00 -0.15 -0.02 -0.04 1.99 1.78 1cwwA16 GLU 46 HG2 -0.00 0.28 0.06 -0.04 2.34 2.63 1cwwA16 GLU 46 HG3 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1cwwA16 PRO 47 HA 0.00 0.08 0.35 -0.51 4.44 4.35 1cwwA16 PRO 47 HB2 0.00 -0.46 0.25 -0.04 2.28 2.03 1cwwA16 PRO 47 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 1cwwA16 PRO 47 HG2 0.00 -0.03 0.11 -0.04 2.03 2.07 1cwwA16 PRO 47 HG3 0.00 0.07 0.11 -0.04 2.03 2.18 1cwwA16 PRO 47 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1cwwA16 PRO 47 HD3 0.00 0.17 0.18 -0.04 3.65 3.96 1cwwA16 THR 48 H 0.00 -0.05 0.09 -0.55 8.28 7.78 1cwwA16 THR 48 HA 0.01 0.38 0.88 -0.75 4.39 4.90 1cwwA16 THR 48 HB 0.01 -0.14 0.24 -0.04 4.32 4.39 1cwwA16 THR 48 HG23 0.01 0.09 -0.12 -0.04 1.22 1.16 1cwwA16 GLN 49 H 0.01 0.27 0.18 -0.55 8.47 8.39 1cwwA16 GLN 49 HA 0.01 0.02 0.41 -0.75 4.36 4.05 1cwwA16 GLN 49 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1cwwA16 GLN 49 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 1cwwA16 GLN 49 HG2 0.01 0.02 -0.05 -0.04 2.40 2.34 1cwwA16 GLN 49 HG3 0.01 -0.10 0.14 -0.04 2.39 2.40 1cwwA16 GLN 49 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.84 1cwwA16 GLN 49 HE22 0.01 0.10 0.01 -0.04 7.69 7.77 1cwwA16 GLN 50 H 0.01 0.02 -0.56 -0.55 8.47 7.39 1cwwA16 GLN 50 HA 0.01 0.13 0.36 -0.75 4.36 4.11 1cwwA16 GLN 50 HB2 0.01 0.07 0.09 -0.04 2.15 2.27 1cwwA16 GLN 50 HB3 0.01 -0.14 0.10 -0.04 2.02 1.94 1cwwA16 GLN 50 HG2 0.00 0.08 -0.33 -0.04 2.40 2.10 1cwwA16 GLN 50 HG3 0.00 0.05 -0.03 -0.04 2.39 2.37 1cwwA16 GLN 50 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 1cwwA16 GLN 50 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 1cwwA16 GLN 51 H 0.00 0.11 -0.03 -0.55 8.47 8.01 1cwwA16 GLN 51 HA -0.00 0.15 0.64 -0.75 4.36 4.39 1cwwA16 GLN 51 HB2 0.00 -0.04 0.06 -0.04 2.15 2.13 1cwwA16 GLN 51 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 1cwwA16 GLN 51 HG2 -0.00 0.05 0.02 -0.04 2.40 2.43 1cwwA16 GLN 51 HG3 -0.00 -0.00 0.06 -0.04 2.39 2.41 1cwwA16 GLN 51 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 1cwwA16 GLN 51 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1cwwA16 ARG 52 H 0.00 0.35 -0.29 -0.55 8.46 7.98 1cwwA16 ARG 52 HA 0.00 0.33 0.62 -0.75 4.34 4.54 1cwwA16 ARG 52 HB2 0.01 -0.25 -0.15 -0.04 1.90 1.47 1cwwA16 ARG 52 HB3 0.01 -0.11 -0.04 -0.04 1.80 1.62 1cwwA16 ARG 52 HG2 0.00 0.42 0.01 -0.04 1.67 2.07 1cwwA16 ARG 52 HG3 0.01 0.02 -0.40 -0.04 1.67 1.25 1cwwA16 ARG 52 HD2 0.01 -0.30 -0.25 -0.04 3.22 2.65 1cwwA16 ARG 52 HD3 0.01 -0.12 -0.03 -0.04 3.22 3.03 1cwwA16 ALA 53 H 0.01 0.61 0.15 -0.55 8.40 8.62 1cwwA16 ALA 53 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 1cwwA16 ALA 53 HB3 0.01 0.08 0.15 -0.04 1.41 1.61 1cwwA16 ALA 54 H -0.00 0.39 -0.24 -0.55 8.40 8.00 1cwwA16 ALA 54 HA -0.01 0.02 0.35 -0.75 4.34 3.95 1cwwA16 ALA 54 HB3 -0.00 0.00 0.14 -0.04 1.41 1.50 1cwwA16 MET 55 H -0.01 0.31 -0.68 -0.55 8.47 7.55 1cwwA16 MET 55 HA -0.02 0.02 0.44 -0.75 4.52 4.21 1cwwA16 MET 55 HB2 -0.01 0.23 0.18 -0.04 2.15 2.51 1cwwA16 MET 55 HB3 -0.01 0.11 0.22 -0.04 2.03 2.31 1cwwA16 MET 55 HG2 -0.01 -0.00 -0.26 -0.04 2.63 2.32 1cwwA16 MET 55 HG3 -0.02 -0.07 -0.15 -0.04 2.56 2.29 1cwwA16 MET 55 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.03 1cwwA16 LEU 56 H -0.02 0.48 -0.21 -0.55 8.37 8.07 1cwwA16 LEU 56 HA -0.06 -0.00 0.37 -0.75 4.35 3.90 1cwwA16 LEU 56 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 1cwwA16 LEU 56 HB3 -0.02 0.16 0.11 -0.04 1.64 1.85 1cwwA16 LEU 56 HG -0.14 -0.02 -0.21 -0.04 1.64 1.24 1cwwA16 LEU 56 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1cwwA16 LEU 56 HD23 0.16 -0.03 -0.16 -0.04 0.89 0.82 1cwwA16 ILE 57 H -0.07 0.69 -0.11 -0.55 8.25 8.22 1cwwA16 ILE 57 HA -0.30 -0.00 0.31 -0.75 4.18 3.44 1cwwA16 ILE 57 HB -0.04 0.08 0.00 -0.04 1.89 1.90 1cwwA16 ILE 57 HG12 0.03 -0.06 -0.08 -0.04 1.49 1.35 1cwwA16 ILE 57 HG13 -0.02 0.34 0.06 -0.04 1.21 1.54 1cwwA16 ILE 57 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1cwwA16 ILE 57 HD13 0.03 -0.02 -0.21 -0.04 0.88 0.64 1cwwA16 LYS 58 H -0.06 0.38 -0.53 -0.55 8.42 7.66 1cwwA16 LYS 58 HA -0.04 -0.00 0.39 -0.75 4.32 3.91 1cwwA16 LYS 58 HB2 -0.03 0.06 0.10 -0.04 1.87 1.96 1cwwA16 LYS 58 HB3 -0.03 0.07 0.21 -0.04 1.79 2.00 1cwwA16 LYS 58 HG2 -0.02 -0.00 -0.21 -0.04 1.46 1.19 1cwwA16 LYS 58 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1cwwA16 LYS 58 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.59 1cwwA16 LYS 58 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.55 1cwwA16 LYS 58 HE2 -0.02 0.07 -0.06 -0.04 2.99 2.94 1cwwA16 LYS 58 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1cwwA16 MET 59 H -0.08 0.52 -0.28 -0.55 8.47 8.08 1cwwA16 MET 59 HA -0.03 0.03 0.35 -0.75 4.52 4.11 1cwwA16 MET 59 HB2 -0.09 0.07 0.15 -0.04 2.15 2.25 1cwwA16 MET 59 HB3 -0.02 -0.08 -0.03 -0.04 2.03 1.85 1cwwA16 MET 59 HG2 -0.02 -0.07 0.03 -0.04 2.63 2.52 1cwwA16 MET 59 HG3 -0.05 0.48 0.16 -0.04 2.56 3.11 1cwwA16 MET 59 HE3 -0.04 0.02 0.01 -0.04 2.10 2.05 1cwwA16 ILE 60 H -0.17 0.44 -0.11 -0.55 8.25 7.86 1cwwA16 ILE 60 HA -0.03 -0.07 0.28 -0.75 4.18 3.61 1cwwA16 ILE 60 HB -0.35 0.13 0.05 -0.04 1.89 1.67 1cwwA16 ILE 60 HG12 -0.44 -0.02 -0.05 -0.04 1.49 0.94 1cwwA16 ILE 60 HG13 -0.02 -0.08 -0.11 -0.04 1.21 0.96 1cwwA16 ILE 60 HG23 0.07 -0.02 -0.19 -0.04 0.93 0.75 1cwwA16 ILE 60 HD13 -0.35 0.05 -0.03 -0.04 0.88 0.51 1cwwA16 LEU 61 H -0.09 0.40 -0.53 -0.55 8.37 7.61 1cwwA16 LEU 61 HA -0.05 -0.05 0.34 -0.75 4.35 3.83 1cwwA16 LEU 61 HB2 -0.05 0.13 0.12 -0.04 1.64 1.80 1cwwA16 LEU 61 HB3 -0.04 0.21 0.10 -0.04 1.64 1.87 1cwwA16 LEU 61 HG -0.03 -0.05 0.06 -0.04 1.64 1.57 1cwwA16 LEU 61 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.82 1cwwA16 LEU 61 HD23 -0.02 -0.00 -0.18 -0.04 0.89 0.65 1cwwA16 LYS 62 H -0.03 0.48 -0.45 -0.55 8.42 7.86 1cwwA16 LYS 62 HA -0.02 0.14 0.92 -0.75 4.32 4.60 1cwwA16 LYS 62 HB2 -0.01 -0.08 0.21 -0.04 1.87 1.95 1cwwA16 LYS 62 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.69 1cwwA16 LYS 62 HG2 -0.02 0.28 0.11 -0.04 1.46 1.78 1cwwA16 LYS 62 HG3 -0.01 0.04 0.05 -0.04 1.46 1.49 1cwwA16 LYS 62 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.57 1cwwA16 LYS 62 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 1cwwA16 LYS 62 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.92 1cwwA16 LYS 62 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.95 1cwwA16 LYS 63 H -0.01 0.46 -0.25 -0.55 8.42 8.06 1cwwA16 LYS 63 HA 0.02 0.21 0.94 -0.75 4.32 4.74 1cwwA16 LYS 63 HB2 0.03 0.04 0.07 -0.04 1.87 1.97 1cwwA16 LYS 63 HB3 0.07 -0.35 0.21 -0.04 1.79 1.69 1cwwA16 LYS 63 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 1cwwA16 LYS 63 HG3 0.01 0.43 -0.34 -0.04 1.46 1.52 1cwwA16 LYS 63 HD2 0.03 -0.05 -0.26 -0.04 1.69 1.37 1cwwA16 LYS 63 HD3 0.09 -0.05 -0.04 -0.04 1.68 1.63 1cwwA16 LYS 63 HE2 0.01 -0.02 -0.14 -0.04 2.99 2.80 1cwwA16 LYS 63 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 1cwwA16 ASP 64 H 0.08 0.09 0.17 -0.55 8.40 8.19 1cwwA16 ASP 64 HA 0.04 0.22 0.85 -0.75 4.63 5.00 1cwwA16 ASP 64 HB2 0.09 -0.05 0.10 -0.04 2.71 2.80 1cwwA16 ASP 64 HB3 0.07 -0.10 0.18 -0.04 2.70 2.81 1cwwA16 ASN 65 H 0.08 0.37 0.10 -0.55 8.53 8.52 1cwwA16 ASN 65 HA 0.22 0.04 0.45 -0.75 4.76 4.72 1cwwA16 ASN 65 HB2 0.08 0.11 0.19 -0.04 2.88 3.21 1cwwA16 ASN 65 HB3 0.10 0.04 0.10 -0.04 2.79 2.98 1cwwA16 ASN 65 HD21 0.07 0.01 0.08 -0.04 7.03 7.14 1cwwA16 ASN 65 HD22 0.08 0.12 0.08 -0.04 7.74 7.99 1cwwA16 ASP 66 H 0.14 0.15 -0.11 -0.55 8.40 8.03 1cwwA16 ASP 66 HA 0.16 0.13 0.40 -0.75 4.63 4.56 1cwwA16 ASP 66 HB2 0.46 0.09 0.03 -0.04 2.71 3.25 1cwwA16 ASP 66 HB3 0.18 0.05 0.10 -0.04 2.70 2.99 1cwwA16 SER 67 H 0.23 0.11 -0.24 -0.55 8.46 8.00 1cwwA16 SER 67 HA 0.11 0.12 0.51 -0.75 4.49 4.47 1cwwA16 SER 67 HB2 0.16 0.08 -0.04 -0.04 3.95 4.10 1cwwA16 SER 67 HB3 0.22 0.06 0.06 -0.04 3.93 4.23 1cwwA16 TYR 68 H 0.24 0.40 -0.22 -0.55 8.29 8.16 1cwwA16 TYR 68 HA 0.18 0.06 0.43 -0.75 4.56 4.47 1cwwA16 TYR 68 HB2 0.08 0.06 0.00 -0.04 3.06 3.15 1cwwA16 TYR 68 HB3 0.06 0.05 0.21 -0.04 2.98 3.25 1cwwA16 TYR 68 HD2 0.14 -0.02 -0.03 -0.04 7.15 7.20 1cwwA16 TYR 68 HE2 0.09 0.03 -0.20 -0.04 6.85 6.73 1cwwA16 VAL 69 H 0.04 0.67 -0.08 -0.55 8.24 8.33 1cwwA16 VAL 69 HA -0.24 0.06 0.42 -0.75 4.13 3.62 1cwwA16 VAL 69 HB -0.05 0.09 0.06 -0.04 2.12 2.18 1cwwA16 VAL 69 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 1cwwA16 VAL 69 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.87 1cwwA16 SER 70 H -0.17 0.24 -0.53 -0.55 8.46 7.46 1cwwA16 SER 70 HA -0.25 0.07 0.46 -0.75 4.49 4.01 1cwwA16 SER 70 HB2 -1.52 0.09 0.12 -0.04 3.95 2.60 1cwwA16 SER 70 HB3 -0.43 0.09 0.21 -0.04 3.93 3.76 1cwwA16 PHE 71 H 0.11 0.83 -0.00 -0.55 8.34 8.73 1cwwA16 PHE 71 HA 0.00 -0.00 0.33 -0.75 4.62 4.20 1cwwA16 PHE 71 HB2 0.05 -0.02 0.06 -0.04 3.15 3.21 1cwwA16 PHE 71 HB3 0.09 0.08 0.16 -0.04 3.06 3.35 1cwwA16 PHE 71 HD2 0.07 0.00 -0.11 -0.04 7.28 7.20 1cwwA16 PHE 71 HE2 0.06 0.00 -0.14 -0.04 7.38 7.26 1cwwA16 PHE 71 HZ 0.03 0.01 -0.12 -0.04 7.32 7.20 1cwwA16 TYR 72 H -0.01 0.54 -0.44 -0.55 8.29 7.84 1cwwA16 TYR 72 HA -0.40 -0.01 0.34 -0.75 4.56 3.74 1cwwA16 TYR 72 HB2 -0.50 0.02 0.05 -0.04 3.06 2.59 1cwwA16 TYR 72 HB3 -0.29 0.15 0.19 -0.04 2.98 2.99 1cwwA16 TYR 72 HD2 -0.24 0.00 -0.10 -0.04 7.15 6.77 1cwwA16 TYR 72 HE2 -0.25 0.00 -0.10 -0.04 6.85 6.47 1cwwA16 ASN 73 H -0.05 0.60 -0.22 -0.55 8.53 8.31 1cwwA16 ASN 73 HA -0.28 -0.02 0.36 -0.75 4.76 4.06 1cwwA16 ASN 73 HB2 -0.05 0.09 0.15 -0.04 2.88 3.03 1cwwA16 ASN 73 HB3 -0.06 0.19 0.21 -0.04 2.79 3.09 1cwwA16 ASN 73 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.95 1cwwA16 ASN 73 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1cwwA16 ALA 74 H -0.07 0.67 -0.22 -0.55 8.40 8.23 1cwwA16 ALA 74 HA 0.04 0.00 0.37 -0.75 4.34 4.00 1cwwA16 ALA 74 HB3 0.09 0.05 0.11 -0.04 1.41 1.62 1cwwA16 LEU 75 H -0.27 0.48 -0.41 -0.55 8.37 7.62 1cwwA16 LEU 75 HA -0.03 0.02 0.46 -0.75 4.35 4.04 1cwwA16 LEU 75 HB2 -0.36 0.25 0.16 -0.04 1.64 1.64 1cwwA16 LEU 75 HB3 -0.14 0.07 0.05 -0.04 1.64 1.57 1cwwA16 LEU 75 HG -0.71 0.33 0.06 -0.04 1.64 1.28 1cwwA16 LEU 75 HD13 -0.41 -0.04 -0.10 -0.04 0.93 0.35 1cwwA16 LEU 75 HD23 -0.29 -0.03 -0.00 -0.04 0.89 0.52 1cwwA16 LEU 76 H -0.32 0.49 -0.23 -0.55 8.37 7.76 1cwwA16 LEU 76 HA -0.22 -0.10 0.36 -0.75 4.35 3.64 1cwwA16 LEU 76 HB2 -0.38 0.19 0.13 -0.04 1.64 1.53 1cwwA16 LEU 76 HB3 -0.30 -0.02 0.04 -0.04 1.64 1.32 1cwwA16 LEU 76 HG -0.30 -0.10 0.02 -0.04 1.64 1.21 1cwwA16 LEU 76 HD13 -0.86 -0.02 -0.08 -0.04 0.93 -0.08 1cwwA16 LEU 76 HD23 -0.33 0.00 -0.02 -0.04 0.89 0.50 1cwwA16 HIS 77 H -0.10 0.23 -0.73 -0.55 8.41 7.26 1cwwA16 HIS 77 HA -0.22 0.09 0.59 -0.75 4.63 4.34 1cwwA16 HIS 77 HB2 -0.37 0.06 0.18 -0.04 3.26 3.09 1cwwA16 HIS 77 HB3 -0.83 -0.04 -0.05 -0.04 3.20 2.23 1cwwA16 HIS 77 HD2 -0.22 0.00 -0.19 -0.04 6.97 6.52 1cwwA16 HIS 77 HE1 -0.06 -0.02 -0.01 -0.04 7.75 7.62 1cwwA16 GLU 78 H 0.03 0.32 -0.19 -0.55 8.60 8.23 1cwwA16 GLU 78 HA 0.02 0.23 0.90 -0.75 4.29 4.69 1cwwA16 GLU 78 HB2 0.29 0.05 0.15 -0.04 2.09 2.53 1cwwA16 GLU 78 HB3 0.14 -0.03 0.20 -0.04 1.99 2.25 1cwwA16 GLU 78 HG2 0.31 0.06 -0.30 -0.04 2.34 2.37 1cwwA16 GLU 78 HG3 0.33 -0.20 -0.11 -0.04 2.34 2.32 1cwwA16 GLY 79 H -0.12 0.25 -0.41 -0.55 8.43 7.60 1cwwA16 GLY 79 HA2 -0.18 0.00 0.30 -0.51 4.01 3.62 1cwwA16 GLY 79 HA3 -0.28 0.08 0.42 -0.51 4.01 3.72 1cwwA16 TYR 80 H -0.07 0.70 -0.12 -0.55 8.29 8.24 1cwwA16 TYR 80 HA -0.07 0.19 1.00 -0.75 4.56 4.92 1cwwA16 TYR 80 HB2 -0.10 0.05 0.18 -0.04 3.06 3.15 1cwwA16 TYR 80 HB3 -0.08 -0.13 0.19 -0.04 2.98 2.92 1cwwA16 TYR 80 HD2 -0.03 -0.11 0.04 -0.04 7.15 7.01 1cwwA16 TYR 80 HE2 -0.01 -0.08 0.10 -0.04 6.85 6.81 1cwwA16 LYS 81 H -0.10 0.25 -0.38 -0.55 8.42 7.64 1cwwA16 LYS 81 HA -0.17 0.12 0.32 -0.75 4.32 3.84 1cwwA16 LYS 81 HB2 -0.14 0.06 0.04 -0.04 1.87 1.79 1cwwA16 LYS 81 HB3 -0.09 0.02 -0.00 -0.04 1.79 1.68 1cwwA16 LYS 81 HG2 -0.17 0.00 0.02 -0.04 1.46 1.28 1cwwA16 LYS 81 HG3 -0.12 0.05 -0.01 -0.04 1.46 1.34 1cwwA16 LYS 81 HD2 -0.05 -0.08 -0.38 -0.04 1.69 1.14 1cwwA16 LYS 81 HD3 -0.05 0.04 -0.07 -0.04 1.68 1.56 1cwwA16 LYS 81 HE2 -0.05 0.04 -0.06 -0.04 2.99 2.87 1cwwA16 LYS 81 HE3 -0.06 -0.03 -0.14 -0.04 2.99 2.73 1cwwA16 ASP 82 H -0.03 0.16 -0.20 -0.55 8.40 7.79 1cwwA16 ASP 82 HA -0.02 0.12 0.44 -0.75 4.63 4.42 1cwwA16 ASP 82 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 1cwwA16 ASP 82 HB3 -0.02 0.05 0.01 -0.04 2.70 2.71 1cwwA16 LEU 83 H 0.03 0.15 -0.27 -0.55 8.37 7.73 1cwwA16 LEU 83 HA -0.01 0.12 0.43 -0.75 4.35 4.14 1cwwA16 LEU 83 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 1cwwA16 LEU 83 HB3 -0.01 0.08 -0.01 -0.04 1.64 1.67 1cwwA16 LEU 83 HG 0.01 0.03 -0.07 -0.04 1.64 1.57 1cwwA16 LEU 83 HD13 0.08 0.01 -0.08 -0.04 0.93 0.90 1cwwA16 LEU 83 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 1cwwA16 ALA 84 H -0.03 0.32 -0.26 -0.55 8.40 7.89 1cwwA16 ALA 84 HA 0.09 0.06 0.33 -0.75 4.34 4.07 1cwwA16 ALA 84 HB3 -0.24 0.02 0.07 -0.04 1.41 1.21 1cwwA16 ALA 85 H 0.02 0.37 -0.44 -0.55 8.40 7.80 1cwwA16 ALA 85 HA 0.15 0.02 0.48 -0.75 4.34 4.24 1cwwA16 ALA 85 HB3 0.04 0.06 0.11 -0.04 1.41 1.58 1cwwA16 LEU 86 H 0.04 0.39 -0.41 -0.55 8.37 7.83 1cwwA16 LEU 86 HA 0.04 0.01 0.41 -0.75 4.35 4.06 1cwwA16 LEU 86 HB2 0.03 0.33 0.13 -0.04 1.64 2.09 1cwwA16 LEU 86 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 1cwwA16 LEU 86 HG -0.10 0.21 0.13 -0.04 1.64 1.84 1cwwA16 LEU 86 HD13 -0.30 -0.04 0.03 -0.04 0.93 0.58 1cwwA16 LEU 86 HD23 -0.36 -0.03 0.03 -0.04 0.89 0.49 1cwwA16 LEU 87 H 0.14 0.24 -0.93 -0.55 8.37 7.28 1cwwA16 LEU 87 HA 0.17 0.14 0.79 -0.75 4.35 4.70 1cwwA16 LEU 87 HB2 0.18 0.13 0.04 -0.04 1.64 1.95 1cwwA16 LEU 87 HB3 0.25 -0.12 0.01 -0.04 1.64 1.74 1cwwA16 LEU 87 HG 0.29 0.10 -0.10 -0.04 1.64 1.89 1cwwA16 LEU 87 HD13 0.19 0.02 -0.48 -0.04 0.93 0.62 1cwwA16 LEU 87 HD23 0.38 -0.03 -0.12 -0.04 0.89 1.07 1cwwA16 HIS 88 H 0.18 0.27 -0.11 -0.55 8.41 8.21 1cwwA16 HIS 88 HA -0.23 0.03 0.44 -0.75 4.63 4.12 1cwwA16 HIS 88 HB2 0.09 -0.00 0.21 -0.04 3.26 3.53 1cwwA16 HIS 88 HB3 0.02 0.06 0.12 -0.04 3.20 3.37 1cwwA16 HIS 88 HD2 -0.17 0.03 0.13 -0.04 6.97 6.91 1cwwA16 HIS 88 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1cwwA16 ASP 89 H 0.08 0.19 -0.35 -0.55 8.40 7.76 1cwwA16 ASP 89 HA -0.07 0.11 0.37 -0.75 4.63 4.27 1cwwA16 ASP 89 HB2 0.04 0.03 -0.05 -0.04 2.71 2.69 1cwwA16 ASP 89 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.62 1cwwA16 GLY 90 H 0.07 0.27 -0.64 -0.55 8.43 7.57 1cwwA16 GLY 90 HA2 0.05 0.03 0.59 -0.51 4.01 4.17 1cwwA16 GLY 90 HA3 0.13 -0.12 0.24 -0.51 4.01 3.74 1cwwA16 ILE 91 H -0.01 0.24 -0.05 -0.55 8.25 7.88 1cwwA16 ILE 91 HA -0.07 -0.06 0.44 -0.75 4.18 3.74 1cwwA16 ILE 91 HB -0.20 0.11 0.18 -0.04 1.89 1.94 1cwwA16 ILE 91 HG12 -0.37 0.28 -0.06 -0.04 1.49 1.29 1cwwA16 ILE 91 HG13 -1.78 -0.04 -0.08 -0.04 1.21 -0.73 1cwwA16 ILE 91 HG23 -0.41 0.00 -0.12 -0.04 0.93 0.36 1cwwA16 ILE 91 HD13 -0.89 -0.02 -0.11 -0.04 0.88 -0.19 1cwwA16 PRO 92 HA -0.00 0.13 0.35 -0.51 4.44 4.41 1cwwA16 PRO 92 HB2 0.01 0.02 0.12 -0.04 2.28 2.39 1cwwA16 PRO 92 HB3 0.01 0.03 0.16 -0.04 2.02 2.18 1cwwA16 PRO 92 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 1cwwA16 PRO 92 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 1cwwA16 PRO 92 HD2 -0.05 0.07 0.06 -0.04 3.68 3.73 1cwwA16 PRO 92 HD3 0.03 0.11 0.26 -0.04 3.65 4.01 1cwwA16 VAL 93 H 0.01 0.10 0.10 -0.55 8.24 7.90 1cwwA16 VAL 93 HA 0.01 0.14 0.62 -0.75 4.13 4.15 1cwwA16 VAL 93 HB 0.01 -0.01 0.18 -0.04 2.12 2.26 1cwwA16 VAL 93 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1cwwA16 VAL 93 HG23 0.00 0.00 0.02 -0.04 0.95 0.93 1cwwA16 VAL 94 H 0.04 0.27 0.07 -0.55 8.24 8.07 1cwwA16 VAL 94 HA 0.02 0.17 0.68 -0.75 4.13 4.24 1cwwA16 VAL 94 HB 0.04 -0.01 0.07 -0.04 2.12 2.18 1cwwA16 VAL 94 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 1cwwA16 VAL 94 HG23 0.08 -0.00 0.09 -0.04 0.95 1.08 1cwwA16 SER 95 H 0.02 0.38 -0.19 -0.55 8.46 8.12 1cwwA16 SER 95 HA 0.02 0.03 0.68 -0.75 4.49 4.46 1cwwA16 SER 95 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.87 1cwwA16 SER 95 HB3 0.02 0.06 0.08 -0.04 3.93 4.05 1cwwA16 SER 96 H 0.01 0.11 0.19 -0.55 8.46 8.22 1cwwA16 SER 96 HA 0.01 0.21 0.71 -0.75 4.49 4.67 1cwwA16 SER 96 HB2 0.00 0.05 0.00 -0.04 3.95 3.96 1cwwA16 SER 96 HB3 0.00 -0.06 0.09 -0.04 3.93 3.92 1cwwA16 SER 97 H 0.01 -0.07 0.00 -0.55 8.46 7.85 1cwwA16 SER 97 HA 0.01 0.20 0.31 -0.75 4.49 4.25 1cwwA16 SER 97 HB2 0.00 0.14 -0.24 -0.04 3.95 3.82 1cwwA16 SER 97 HB3 0.00 -0.02 -0.04 -0.04 3.93 3.83