============================================================================= 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. TYR 15 0.840 63.916 -9.524 -0.425 -99.200 -91.000 TYR 17 0.840 53.794 -8.703 4.608 -99.200 -91.000 TYR 33 0.840 53.737 -2.165 -3.346 -99.200 -91.000 PHE 34 1.000 49.731 5.493 -6.795 -99.200 -91.000 TRP 43 1.040 55.071 -3.912 9.874 -99.200 -91.000 TRP6 43 1.020 54.987 -5.609 8.186 -99.200 -91.000 TRP 44 1.040 55.864 3.582 5.699 -99.200 -91.000 TRP6 44 1.020 56.816 4.519 3.717 -99.200 -91.000 TYR 55 0.840 48.828 -1.433 8.662 -99.200 -91.000 TYR 60 0.840 60.072 -7.190 3.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA16 GLY 1 HA2 0.00 -0.00 0.13 -0.51 4.01 3.63 1awwA16 GLY 1 HA3 0.00 -0.11 0.22 -0.51 4.01 3.61 1awwA16 SER 2 H 0.00 0.06 0.11 -0.55 8.46 8.08 1awwA16 SER 2 HA 0.00 0.16 0.65 -0.75 4.49 4.55 1awwA16 SER 2 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 1awwA16 SER 2 HB3 0.00 0.07 0.04 -0.04 3.93 4.01 1awwA16 MET 3 H 0.00 0.00 0.02 -0.55 8.47 7.96 1awwA16 MET 3 HA 0.00 0.01 0.36 -0.75 4.52 4.13 1awwA16 MET 3 HB2 0.01 0.18 -0.49 -0.04 2.15 1.81 1awwA16 MET 3 HB3 0.01 0.01 0.08 -0.04 2.03 2.08 1awwA16 MET 3 HG2 0.00 -0.03 0.01 -0.04 2.63 2.57 1awwA16 MET 3 HG3 0.01 0.06 -0.20 -0.04 2.56 2.39 1awwA16 MET 3 HE3 0.01 0.02 -0.08 -0.04 2.10 2.02 1awwA16 SER 4 H 0.01 0.26 0.39 -0.55 8.46 8.58 1awwA16 SER 4 HA 0.00 0.08 0.49 -0.75 4.49 4.31 1awwA16 SER 4 HB2 0.00 -0.04 -0.42 -0.04 3.95 3.45 1awwA16 SER 4 HB3 0.01 -0.01 0.08 -0.04 3.93 3.96 1awwA16 THR 5 H 0.01 0.47 0.27 -0.55 8.28 8.47 1awwA16 THR 5 HA 0.01 0.19 0.92 -0.75 4.39 4.76 1awwA16 THR 5 HB 0.01 0.06 0.09 -0.04 4.32 4.45 1awwA16 THR 5 HG23 0.03 -0.00 0.06 -0.04 1.22 1.26 1awwA16 SER 6 H 0.01 0.25 0.10 -0.55 8.46 8.27 1awwA16 SER 6 HA -0.00 0.05 0.64 -0.75 4.49 4.42 1awwA16 SER 6 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.90 1awwA16 SER 6 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.88 1awwA16 GLU 7 H -0.01 0.13 0.12 -0.55 8.60 8.29 1awwA16 GLU 7 HA -0.03 -0.02 0.32 -0.75 4.29 3.80 1awwA16 GLU 7 HB2 -0.02 0.16 -0.31 -0.04 2.09 1.88 1awwA16 GLU 7 HB3 -0.04 0.09 0.29 -0.04 1.99 2.29 1awwA16 GLU 7 HG2 -0.04 -0.01 0.07 -0.04 2.34 2.31 1awwA16 GLU 7 HG3 -0.02 -0.07 -0.02 -0.04 2.34 2.19 1awwA16 LEU 8 H 0.00 0.05 -0.21 -0.55 8.37 7.66 1awwA16 LEU 8 HA 0.04 0.32 0.94 -0.75 4.35 4.89 1awwA16 LEU 8 HB2 0.03 0.12 -0.19 -0.04 1.64 1.56 1awwA16 LEU 8 HB3 0.04 -0.11 0.09 -0.04 1.64 1.62 1awwA16 LEU 8 HG 0.16 0.03 -0.14 -0.04 1.64 1.66 1awwA16 LEU 8 HD13 0.09 0.03 0.09 -0.04 0.93 1.09 1awwA16 LEU 8 HD23 0.08 -0.02 0.00 -0.04 0.89 0.91 1awwA16 LYS 9 H 0.04 0.48 0.19 -0.55 8.42 8.57 1awwA16 LYS 9 HA 0.01 0.20 0.85 -0.75 4.32 4.63 1awwA16 LYS 9 HB2 -0.03 -0.03 -0.08 -0.04 1.87 1.70 1awwA16 LYS 9 HB3 0.01 0.01 0.16 -0.04 1.79 1.93 1awwA16 LYS 9 HG2 0.00 0.00 0.10 -0.04 1.46 1.52 1awwA16 LYS 9 HG3 -0.00 0.11 -0.20 -0.04 1.46 1.33 1awwA16 LYS 9 HD2 -0.03 -0.05 -0.11 -0.04 1.69 1.45 1awwA16 LYS 9 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1awwA16 LYS 9 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1awwA16 LYS 9 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1awwA16 LYS 10 H -0.01 0.22 0.27 -0.55 8.42 8.34 1awwA16 LYS 10 HA -0.04 0.00 0.77 -0.75 4.32 4.29 1awwA16 LYS 10 HB2 -0.34 0.19 0.28 -0.04 1.87 1.96 1awwA16 LYS 10 HB3 -0.55 0.06 -0.03 -0.04 1.79 1.22 1awwA16 LYS 10 HG2 -0.09 -0.13 -0.02 -0.04 1.46 1.18 1awwA16 LYS 10 HG3 -0.20 0.03 -0.04 -0.04 1.46 1.22 1awwA16 LYS 10 HD2 -0.11 0.07 -0.07 -0.04 1.69 1.54 1awwA16 LYS 10 HD3 -0.12 -0.05 -0.38 -0.04 1.68 1.09 1awwA16 LYS 10 HE2 -0.02 0.07 0.12 -0.04 2.99 3.13 1awwA16 LYS 10 HE3 -0.03 -0.06 0.14 -0.04 2.99 3.00 1awwA16 VAL 11 H -0.03 0.43 0.27 -0.55 8.24 8.36 1awwA16 VAL 11 HA 0.02 -0.11 0.67 -0.75 4.13 3.96 1awwA16 VAL 11 HB 0.08 0.16 0.02 -0.04 2.12 2.34 1awwA16 VAL 11 HG13 0.30 -0.05 -0.14 -0.04 0.97 1.03 1awwA16 VAL 11 HG23 0.31 -0.06 -0.28 -0.04 0.95 0.88 1awwA16 VAL 12 H -0.03 0.18 -0.57 -0.55 8.24 7.26 1awwA16 VAL 12 HA -0.20 0.13 0.66 -0.75 4.13 3.96 1awwA16 VAL 12 HB -0.07 0.10 -0.26 -0.04 2.12 1.85 1awwA16 VAL 12 HG13 -0.08 -0.05 -0.20 -0.04 0.97 0.60 1awwA16 VAL 12 HG23 -0.10 -0.03 -0.25 -0.04 0.95 0.53 1awwA16 ALA 13 H -0.13 0.16 -0.01 -0.55 8.40 7.87 1awwA16 ALA 13 HA 0.12 0.22 0.96 -0.75 4.34 4.89 1awwA16 ALA 13 HB3 0.16 -0.05 0.06 -0.04 1.41 1.54 1awwA16 LEU 14 H 0.05 0.63 0.39 -0.55 8.37 8.89 1awwA16 LEU 14 HA -0.23 0.12 0.86 -0.75 4.35 4.35 1awwA16 LEU 14 HB2 -0.14 0.13 0.15 -0.04 1.64 1.74 1awwA16 LEU 14 HB3 -0.39 -0.07 0.02 -0.04 1.64 1.15 1awwA16 LEU 14 HG -0.11 -0.07 -0.41 -0.04 1.64 1.01 1awwA16 LEU 14 HD13 -0.13 0.02 -0.18 -0.04 0.93 0.61 1awwA16 LEU 14 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 1awwA16 TYR 15 H 0.17 0.14 0.16 -0.55 8.29 8.20 1awwA16 TYR 15 HA 0.06 0.17 0.74 -0.75 4.56 4.78 1awwA16 TYR 15 HB2 0.06 -0.02 -0.03 -0.04 3.06 3.03 1awwA16 TYR 15 HB3 0.22 0.00 0.15 -0.04 2.98 3.30 1awwA16 TYR 15 HD2 -0.23 -0.06 -0.00 -0.04 7.15 6.81 1awwA16 TYR 15 HE2 -0.11 -0.02 -0.01 -0.04 6.85 6.67 1awwA16 ASP 16 H 0.36 0.18 0.16 -0.55 8.40 8.55 1awwA16 ASP 16 HA 0.22 0.08 0.62 -0.75 4.63 4.80 1awwA16 ASP 16 HB2 0.18 0.01 0.14 -0.04 2.71 3.00 1awwA16 ASP 16 HB3 0.13 0.04 -0.01 -0.04 2.70 2.83 1awwA16 TYR 17 H 0.20 0.26 -0.19 -0.55 8.29 8.00 1awwA16 TYR 17 HA 0.05 0.07 0.48 -0.75 4.56 4.41 1awwA16 TYR 17 HB2 -0.05 0.14 -0.21 -0.04 3.06 2.89 1awwA16 TYR 17 HB3 0.03 -0.06 -0.04 -0.04 2.98 2.87 1awwA16 TYR 17 HD2 0.03 0.05 0.07 -0.04 7.15 7.26 1awwA16 TYR 17 HE2 0.16 -0.09 0.00 -0.04 6.85 6.88 1awwA16 MET 18 H -0.10 0.07 0.05 -0.55 8.47 7.94 1awwA16 MET 18 HA -0.06 0.04 0.43 -0.75 4.52 4.19 1awwA16 MET 18 HB2 -0.07 0.09 0.08 -0.04 2.15 2.22 1awwA16 MET 18 HB3 -0.03 -0.05 0.10 -0.04 2.03 2.01 1awwA16 MET 18 HG2 -0.09 -0.10 0.05 -0.04 2.63 2.45 1awwA16 MET 18 HG3 -0.19 0.06 -0.17 -0.04 2.56 2.22 1awwA16 MET 18 HE3 -0.04 -0.02 -0.02 -0.04 2.10 1.99 1awwA16 PRO 19 HA -0.14 -0.01 0.19 -0.51 4.44 3.97 1awwA16 PRO 19 HB2 -0.04 0.00 -0.25 -0.04 2.28 1.95 1awwA16 PRO 19 HB3 -0.02 0.39 -0.07 -0.04 2.02 2.28 1awwA16 PRO 19 HG2 -0.02 0.06 -0.02 -0.04 2.03 2.01 1awwA16 PRO 19 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.98 1awwA16 PRO 19 HD2 -0.05 0.11 0.14 -0.04 3.68 3.84 1awwA16 PRO 19 HD3 -0.03 0.07 0.19 -0.04 3.65 3.84 1awwA16 MET 20 H -0.11 -0.10 0.10 -0.55 8.47 7.82 1awwA16 MET 20 HA -0.10 0.25 0.77 -0.75 4.52 4.69 1awwA16 MET 20 HB2 -0.12 -0.21 0.18 -0.04 2.15 1.97 1awwA16 MET 20 HB3 -0.10 0.05 0.03 -0.04 2.03 1.98 1awwA16 MET 20 HG2 -0.24 0.06 -0.26 -0.04 2.63 2.14 1awwA16 MET 20 HG3 -0.15 -0.03 0.00 -0.04 2.56 2.34 1awwA16 MET 20 HE3 -0.19 0.04 -0.18 -0.04 2.10 1.74 1awwA16 ASN 21 H -0.07 -0.22 0.16 -0.55 8.53 7.86 1awwA16 ASN 21 HA -0.04 0.29 0.87 -0.75 4.76 5.13 1awwA16 ASN 21 HB2 -0.06 0.03 -0.10 -0.04 2.88 2.71 1awwA16 ASN 21 HB3 -0.05 -0.18 0.15 -0.04 2.79 2.67 1awwA16 ASN 21 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.92 1awwA16 ASN 21 HD22 -0.03 0.02 0.00 -0.04 7.74 7.69 1awwA16 ALA 22 H -0.03 -0.22 0.21 -0.55 8.40 7.81 1awwA16 ALA 22 HA 0.00 0.17 0.46 -0.75 4.34 4.21 1awwA16 ALA 22 HB3 0.00 0.04 -0.05 -0.04 1.41 1.36 1awwA16 ASN 23 H -0.01 -0.04 0.20 -0.55 8.53 8.13 1awwA16 ASN 23 HA 0.19 0.15 0.40 -0.75 4.76 4.74 1awwA16 ASN 23 HB2 -0.10 -0.16 0.25 -0.04 2.88 2.83 1awwA16 ASN 23 HB3 -0.17 0.06 -0.00 -0.04 2.79 2.63 1awwA16 ASN 23 HD21 0.01 -0.12 0.04 -0.04 7.03 6.92 1awwA16 ASN 23 HD22 0.02 0.06 -0.00 -0.04 7.74 7.78 1awwA16 ASP 24 H -0.02 -0.12 0.07 -0.55 8.40 7.78 1awwA16 ASP 24 HA 0.26 0.04 0.46 -0.75 4.63 4.64 1awwA16 ASP 24 HB2 -0.04 -0.40 0.16 -0.04 2.71 2.38 1awwA16 ASP 24 HB3 0.12 0.28 -0.05 -0.04 2.70 3.01 1awwA16 LEU 25 H 0.27 0.40 0.32 -0.55 8.37 8.82 1awwA16 LEU 25 HA 0.06 0.17 0.65 -0.75 4.35 4.48 1awwA16 LEU 25 HB2 0.07 -0.20 -0.08 -0.04 1.64 1.39 1awwA16 LEU 25 HB3 0.00 0.06 -0.12 -0.04 1.64 1.54 1awwA16 LEU 25 HG -0.04 0.03 -0.27 -0.04 1.64 1.32 1awwA16 LEU 25 HD13 0.03 0.01 -0.25 -0.04 0.93 0.69 1awwA16 LEU 25 HD23 -0.11 -0.05 -0.30 -0.04 0.89 0.38 1awwA16 GLN 26 H 0.03 0.13 0.06 -0.55 8.47 8.15 1awwA16 GLN 26 HA 0.03 0.04 0.39 -0.75 4.36 4.08 1awwA16 GLN 26 HB2 0.03 -0.00 0.16 -0.04 2.15 2.29 1awwA16 GLN 26 HB3 0.05 -0.06 0.20 -0.04 2.02 2.17 1awwA16 GLN 26 HG2 0.07 0.16 -0.10 -0.04 2.40 2.49 1awwA16 GLN 26 HG3 0.02 -0.05 0.07 -0.04 2.39 2.39 1awwA16 GLN 26 HE21 0.08 0.03 -0.03 -0.04 6.97 7.01 1awwA16 GLN 26 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 1awwA16 LEU 27 H 0.16 0.52 0.35 -0.55 8.37 8.85 1awwA16 LEU 27 HA 0.04 0.09 0.41 -0.75 4.35 4.13 1awwA16 LEU 27 HB2 0.27 0.11 0.15 -0.04 1.64 2.13 1awwA16 LEU 27 HB3 0.24 -0.05 0.06 -0.04 1.64 1.84 1awwA16 LEU 27 HG -0.41 -0.01 -0.17 -0.04 1.64 1.01 1awwA16 LEU 27 HD13 0.09 0.00 0.11 -0.04 0.93 1.09 1awwA16 LEU 27 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.84 1awwA16 ARG 28 H 0.39 0.22 0.06 -0.55 8.46 8.57 1awwA16 ARG 28 HA 0.17 -0.12 0.42 -0.75 4.34 4.06 1awwA16 ARG 28 HB2 0.19 0.06 -0.64 -0.04 1.90 1.46 1awwA16 ARG 28 HB3 0.12 -0.01 -0.11 -0.04 1.80 1.76 1awwA16 ARG 28 HG2 0.11 -0.07 0.17 -0.04 1.67 1.84 1awwA16 ARG 28 HG3 0.09 0.00 -0.02 -0.04 1.67 1.71 1awwA16 ARG 28 HD2 0.06 0.01 -0.07 -0.04 3.22 3.18 1awwA16 ARG 28 HD3 0.08 0.04 -0.06 -0.04 3.22 3.23 1awwA16 LYS 29 H 0.13 0.00 -0.28 -0.55 8.42 7.71 1awwA16 LYS 29 HA 0.02 -0.02 -0.10 -0.75 4.32 3.46 1awwA16 LYS 29 HB2 0.06 -0.17 -0.17 -0.04 1.87 1.56 1awwA16 LYS 29 HB3 0.03 -0.03 -0.00 -0.04 1.79 1.75 1awwA16 LYS 29 HG2 -0.07 -0.01 -0.27 -0.04 1.46 1.06 1awwA16 LYS 29 HG3 -0.19 0.14 -0.23 -0.04 1.46 1.14 1awwA16 LYS 29 HD2 -0.23 0.04 0.05 -0.04 1.69 1.51 1awwA16 LYS 29 HD3 -0.07 -0.10 0.06 -0.04 1.68 1.54 1awwA16 LYS 29 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 1awwA16 LYS 29 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1awwA16 GLY 30 H -0.05 0.50 0.13 -0.55 8.43 8.47 1awwA16 GLY 30 HA2 -0.07 0.00 0.40 -0.51 4.01 3.83 1awwA16 GLY 30 HA3 -0.04 0.11 0.65 -0.51 4.01 4.22 1awwA16 ASP 31 H -0.02 0.48 -0.47 -0.55 8.40 7.84 1awwA16 ASP 31 HA -0.11 0.04 0.60 -0.75 4.63 4.40 1awwA16 ASP 31 HB2 0.06 0.12 0.02 -0.04 2.71 2.87 1awwA16 ASP 31 HB3 -0.03 -0.03 -0.06 -0.04 2.70 2.54 1awwA16 GLU 32 H -0.27 0.10 0.23 -0.55 8.60 8.12 1awwA16 GLU 32 HA -0.60 0.13 1.01 -0.75 4.29 4.07 1awwA16 GLU 32 HB2 -0.21 -0.06 0.08 -0.04 2.09 1.86 1awwA16 GLU 32 HB3 -0.21 0.05 0.06 -0.04 1.99 1.85 1awwA16 GLU 32 HG2 -0.13 0.27 0.05 -0.04 2.34 2.48 1awwA16 GLU 32 HG3 -0.19 -0.07 -0.24 -0.04 2.34 1.80 1awwA16 TYR 33 H -0.19 0.57 0.33 -0.55 8.29 8.45 1awwA16 TYR 33 HA 0.11 0.15 0.84 -0.75 4.56 4.90 1awwA16 TYR 33 HB2 0.11 -0.08 -0.15 -0.04 3.06 2.89 1awwA16 TYR 33 HB3 0.14 0.24 0.02 -0.04 2.98 3.34 1awwA16 TYR 33 HD2 0.09 -0.06 -0.20 -0.04 7.15 6.94 1awwA16 TYR 33 HE2 0.07 -0.00 -0.20 -0.04 6.85 6.68 1awwA16 PHE 34 H 0.42 0.76 0.32 -0.55 8.34 9.28 1awwA16 PHE 34 HA 0.09 0.21 1.10 -0.75 4.62 5.26 1awwA16 PHE 34 HB2 0.08 0.05 0.19 -0.04 3.15 3.43 1awwA16 PHE 34 HB3 0.05 0.02 0.05 -0.04 3.06 3.14 1awwA16 PHE 34 HD2 0.05 0.05 -0.09 -0.04 7.28 7.25 1awwA16 PHE 34 HE2 0.03 -0.01 -0.08 -0.04 7.38 7.27 1awwA16 PHE 34 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 1awwA16 ILE 35 H 0.11 0.80 0.15 -0.55 8.25 8.75 1awwA16 ILE 35 HA 0.10 0.02 0.68 -0.75 4.18 4.24 1awwA16 ILE 35 HB -0.00 -0.11 -0.17 -0.04 1.89 1.57 1awwA16 ILE 35 HG12 0.17 -0.10 -0.40 -0.04 1.49 1.12 1awwA16 ILE 35 HG13 0.31 0.10 -0.29 -0.04 1.21 1.29 1awwA16 ILE 35 HG23 -0.41 -0.01 -0.24 -0.04 0.93 0.24 1awwA16 ILE 35 HD13 0.52 0.01 -0.29 -0.04 0.88 1.09 1awwA16 LEU 36 H -0.05 0.12 0.24 -0.55 8.37 8.13 1awwA16 LEU 36 HA -0.03 0.29 0.97 -0.75 4.35 4.82 1awwA16 LEU 36 HB2 -0.05 0.28 0.31 -0.04 1.64 2.14 1awwA16 LEU 36 HB3 -0.04 -0.03 0.14 -0.04 1.64 1.67 1awwA16 LEU 36 HG 0.05 -0.13 -0.33 -0.04 1.64 1.19 1awwA16 LEU 36 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 1awwA16 LEU 36 HD23 0.00 0.01 0.02 -0.04 0.89 0.89 1awwA16 GLU 37 H -0.20 0.10 0.24 -0.55 8.60 8.19 1awwA16 GLU 37 HA -0.26 0.11 0.47 -0.75 4.29 3.86 1awwA16 GLU 37 HB2 -0.13 -0.10 0.13 -0.04 2.09 1.94 1awwA16 GLU 37 HB3 -0.11 0.31 -0.08 -0.04 1.99 2.07 1awwA16 GLU 37 HG2 -0.13 -0.00 0.10 -0.04 2.34 2.27 1awwA16 GLU 37 HG3 -0.10 -0.10 -0.08 -0.04 2.34 2.02 1awwA16 GLU 38 H -0.36 0.20 0.14 -0.55 8.60 8.04 1awwA16 GLU 38 HA -1.55 0.17 0.74 -0.75 4.29 2.90 1awwA16 GLU 38 HB2 0.01 0.13 0.16 -0.04 2.09 2.35 1awwA16 GLU 38 HB3 -0.88 0.02 0.05 -0.04 1.99 1.14 1awwA16 GLU 38 HG2 -0.20 0.04 0.07 -0.04 2.34 2.20 1awwA16 GLU 38 HG3 -0.12 -0.21 -0.05 -0.04 2.34 1.92 1awwA16 SER 39 H -0.13 0.02 -0.43 -0.55 8.46 7.37 1awwA16 SER 39 HA 0.03 0.01 0.23 -0.75 4.49 4.00 1awwA16 SER 39 HB2 0.25 0.41 -0.27 -0.04 3.95 4.30 1awwA16 SER 39 HB3 0.20 -0.02 0.06 -0.04 3.93 4.12 1awwA16 ASN 40 H 0.02 -0.11 -0.73 -0.55 8.53 7.17 1awwA16 ASN 40 HA 0.07 -0.05 0.25 -0.75 4.76 4.28 1awwA16 ASN 40 HB2 0.04 -0.12 -0.31 -0.04 2.88 2.44 1awwA16 ASN 40 HB3 0.07 0.13 0.06 -0.04 2.79 3.00 1awwA16 ASN 40 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 1awwA16 ASN 40 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 1awwA16 LEU 41 H 0.22 0.55 -0.36 -0.55 8.37 8.23 1awwA16 LEU 41 HA 0.14 0.08 0.66 -0.75 4.35 4.48 1awwA16 LEU 41 HB2 0.23 -0.14 0.09 -0.04 1.64 1.78 1awwA16 LEU 41 HB3 0.15 0.07 -0.09 -0.04 1.64 1.73 1awwA16 LEU 41 HG 0.25 0.04 -0.10 -0.04 1.64 1.78 1awwA16 LEU 41 HD13 0.43 -0.08 -0.16 -0.04 0.93 1.08 1awwA16 LEU 41 HD23 0.18 -0.04 -0.02 -0.04 0.89 0.97 1awwA16 PRO 42 HA -0.05 0.02 0.40 -0.51 4.44 4.30 1awwA16 PRO 42 HB2 -0.32 -0.01 0.06 -0.04 2.28 1.97 1awwA16 PRO 42 HB3 -0.12 0.01 0.15 -0.04 2.02 2.01 1awwA16 PRO 42 HG2 0.20 0.02 0.12 -0.04 2.03 2.33 1awwA16 PRO 42 HG3 0.05 0.06 0.11 -0.04 2.03 2.21 1awwA16 PRO 42 HD2 0.17 0.14 0.25 -0.04 3.68 4.20 1awwA16 PRO 42 HD3 0.09 0.15 0.18 -0.04 3.65 4.03 1awwA16 TRP 43 H 0.40 0.05 -0.20 -0.55 7.97 7.67 1awwA16 TRP 43 HA 0.01 -0.02 0.22 -0.75 4.62 4.08 1awwA16 TRP 43 HB2 0.20 0.03 -0.02 -0.04 3.23 3.39 1awwA16 TRP 43 HB3 0.32 -0.00 -0.08 -0.04 3.23 3.43 1awwA16 TRP 43 HD1 0.01 0.01 0.02 -0.04 7.22 7.22 1awwA16 TRP 43 HE1 -0.04 0.02 -0.01 -0.04 10.20 10.12 1awwA16 TRP 43 HE3 -0.08 -0.02 -0.33 -0.04 7.59 7.11 1awwA16 TRP 43 HZ2 -0.12 0.01 -0.02 -0.04 7.44 7.28 1awwA16 TRP 43 HZ3 -1.31 0.09 -0.02 -0.04 7.13 5.85 1awwA16 TRP 43 HH2 -0.64 0.03 -0.02 -0.04 7.19 6.53 1awwA16 TRP 44 H 0.43 0.05 0.17 -0.55 7.97 8.07 1awwA16 TRP 44 HA 0.08 0.25 0.73 -0.75 4.62 4.92 1awwA16 TRP 44 HB2 0.04 0.16 0.19 -0.04 3.23 3.58 1awwA16 TRP 44 HB3 0.01 -0.17 0.17 -0.04 3.23 3.20 1awwA16 TRP 44 HD1 0.06 0.48 -0.32 -0.04 7.22 7.40 1awwA16 TRP 44 HE1 0.01 -0.01 0.03 -0.04 10.20 10.19 1awwA16 TRP 44 HE3 0.03 -0.06 -0.13 -0.04 7.59 7.40 1awwA16 TRP 44 HZ2 0.00 -0.02 -0.03 -0.04 7.44 7.35 1awwA16 TRP 44 HZ3 0.02 0.00 -0.17 -0.04 7.13 6.95 1awwA16 TRP 44 HH2 0.00 0.00 -0.08 -0.04 7.19 7.08 1awwA16 ARG 45 H 0.06 0.35 0.16 -0.55 8.46 8.48 1awwA16 ARG 45 HA -0.29 0.52 0.99 -0.75 4.34 4.81 1awwA16 ARG 45 HB2 -0.13 -0.06 0.07 -0.04 1.90 1.74 1awwA16 ARG 45 HB3 -0.13 -0.03 0.24 -0.04 1.80 1.83 1awwA16 ARG 45 HG2 -0.50 0.08 0.03 -0.04 1.67 1.24 1awwA16 ARG 45 HG3 -0.48 0.07 -0.27 -0.04 1.67 0.94 1awwA16 ARG 45 HD2 -0.06 0.01 -0.06 -0.04 3.22 3.07 1awwA16 ARG 45 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.96 1awwA16 ALA 46 H 0.06 0.17 0.01 -0.55 8.40 8.10 1awwA16 ALA 46 HA 0.08 0.11 1.09 -0.75 4.34 4.86 1awwA16 ALA 46 HB3 0.22 -0.04 -0.04 -0.04 1.41 1.51 1awwA16 ARG 47 H 0.16 0.44 0.35 -0.55 8.46 8.86 1awwA16 ARG 47 HA 0.06 0.22 1.06 -0.75 4.34 4.92 1awwA16 ARG 47 HB2 0.10 -0.01 0.12 -0.04 1.90 2.07 1awwA16 ARG 47 HB3 0.06 -0.04 0.03 -0.04 1.80 1.80 1awwA16 ARG 47 HG2 0.02 -0.06 -0.75 -0.04 1.67 0.84 1awwA16 ARG 47 HG3 0.03 -0.10 -0.29 -0.04 1.67 1.27 1awwA16 ARG 47 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1awwA16 ARG 47 HD3 -0.02 0.01 -0.11 -0.04 3.22 3.06 1awwA16 ASP 48 H 0.10 0.28 0.27 -0.55 8.40 8.50 1awwA16 ASP 48 HA 0.44 0.22 0.71 -0.75 4.63 5.24 1awwA16 ASP 48 HB2 0.24 0.02 0.18 -0.04 2.71 3.10 1awwA16 ASP 48 HB3 0.09 0.09 -0.00 -0.04 2.70 2.84 1awwA16 LYS 49 H 0.21 0.23 0.13 -0.55 8.42 8.44 1awwA16 LYS 49 HA 0.16 0.19 0.63 -0.75 4.32 4.54 1awwA16 LYS 49 HB2 0.13 -0.00 0.15 -0.04 1.87 2.10 1awwA16 LYS 49 HB3 0.09 0.02 0.20 -0.04 1.79 2.06 1awwA16 LYS 49 HG2 0.20 0.03 -0.09 -0.04 1.46 1.56 1awwA16 LYS 49 HG3 0.09 0.02 0.05 -0.04 1.46 1.57 1awwA16 LYS 49 HD2 0.15 0.01 0.05 -0.04 1.69 1.86 1awwA16 LYS 49 HD3 0.21 0.01 -0.03 -0.04 1.68 1.84 1awwA16 LYS 49 HE2 0.07 -0.01 0.06 -0.04 2.99 3.07 1awwA16 LYS 49 HE3 0.08 -0.00 0.03 -0.04 2.99 3.05 1awwA16 ASN 50 H 0.09 -0.08 -0.48 -0.55 8.53 7.52 1awwA16 ASN 50 HA 0.04 0.25 0.85 -0.75 4.76 5.14 1awwA16 ASN 50 HB2 0.06 -0.10 0.04 -0.04 2.88 2.83 1awwA16 ASN 50 HB3 0.04 0.06 -0.01 -0.04 2.79 2.83 1awwA16 ASN 50 HD21 0.05 0.02 -0.04 -0.04 7.03 7.01 1awwA16 ASN 50 HD22 0.04 0.02 -0.00 -0.04 7.74 7.75 1awwA16 GLY 51 H 0.04 -0.08 0.01 -0.55 8.43 7.86 1awwA16 GLY 51 HA2 -0.02 0.05 0.24 -0.51 4.01 3.77 1awwA16 GLY 51 HA3 -0.00 0.24 0.86 -0.51 4.01 4.60 1awwA16 GLN 52 H 0.04 -0.12 0.16 -0.55 8.47 8.00 1awwA16 GLN 52 HA 0.01 0.22 0.89 -0.75 4.36 4.73 1awwA16 GLN 52 HB2 0.03 -0.14 -0.01 -0.04 2.15 1.99 1awwA16 GLN 52 HB3 0.03 0.14 -0.03 -0.04 2.02 2.11 1awwA16 GLN 52 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 1awwA16 GLN 52 HG3 0.01 0.11 -0.41 -0.04 2.39 2.05 1awwA16 GLN 52 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1awwA16 GLN 52 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1awwA16 GLU 53 H 0.01 0.18 0.16 -0.55 8.60 8.41 1awwA16 GLU 53 HA 0.02 0.14 0.73 -0.75 4.29 4.42 1awwA16 GLU 53 HB2 -0.03 0.06 -0.08 -0.04 2.09 2.00 1awwA16 GLU 53 HB3 -0.00 -0.02 -0.08 -0.04 1.99 1.85 1awwA16 GLU 53 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1awwA16 GLU 53 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 1awwA16 GLY 54 H -0.01 0.45 0.15 -0.55 8.43 8.46 1awwA16 GLY 54 HA2 0.07 0.19 0.57 -0.51 4.01 4.33 1awwA16 GLY 54 HA3 0.08 -0.06 0.23 -0.51 4.01 3.76 1awwA16 TYR 55 H 0.29 0.05 0.28 -0.55 8.29 8.36 1awwA16 TYR 55 HA 0.20 0.55 1.03 -0.75 4.56 5.58 1awwA16 TYR 55 HB2 0.06 -0.16 -0.01 -0.04 3.06 2.92 1awwA16 TYR 55 HB3 0.27 -0.05 -0.05 -0.04 2.98 3.11 1awwA16 TYR 55 HD2 0.14 -0.02 -0.26 -0.04 7.15 6.97 1awwA16 TYR 55 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.75 1awwA16 ILE 56 H 0.32 0.18 0.08 -0.55 8.25 8.29 1awwA16 ILE 56 HA 0.05 0.26 0.83 -0.75 4.18 4.57 1awwA16 ILE 56 HB 0.24 -0.10 0.04 -0.04 1.89 2.03 1awwA16 ILE 56 HG12 0.09 -0.12 -0.41 -0.04 1.49 1.00 1awwA16 ILE 56 HG13 0.03 0.02 -0.23 -0.04 1.21 0.99 1awwA16 ILE 56 HG23 -0.03 0.05 -0.24 -0.04 0.93 0.67 1awwA16 ILE 56 HD13 -0.19 0.09 -0.30 -0.04 0.88 0.44 1awwA16 PRO 57 HA -0.93 0.06 0.28 -0.51 4.44 3.35 1awwA16 PRO 57 HB2 -0.44 -0.17 0.00 -0.04 2.28 1.63 1awwA16 PRO 57 HB3 -1.66 0.04 0.04 -0.04 2.02 0.40 1awwA16 PRO 57 HG2 -1.10 0.03 0.05 -0.04 2.03 0.97 1awwA16 PRO 57 HG3 -1.75 0.07 0.04 -0.04 2.03 0.34 1awwA16 PRO 57 HD2 -0.30 0.14 0.16 -0.04 3.68 3.64 1awwA16 PRO 57 HD3 -0.20 0.21 0.11 -0.04 3.65 3.73 1awwA16 SER 58 H -0.57 0.64 0.30 -0.55 8.46 8.28 1awwA16 SER 58 HA -1.20 0.07 0.37 -0.75 4.49 2.98 1awwA16 SER 58 HB2 -0.38 -0.01 0.04 -0.04 3.95 3.56 1awwA16 SER 58 HB3 -0.60 0.16 0.21 -0.04 3.93 3.67 1awwA16 ASN 59 H -0.29 0.03 -0.06 -0.55 8.53 7.67 1awwA16 ASN 59 HA -0.17 0.11 0.38 -0.75 4.76 4.32 1awwA16 ASN 59 HB2 -0.15 0.04 0.01 -0.04 2.88 2.74 1awwA16 ASN 59 HB3 -0.15 -0.02 0.10 -0.04 2.79 2.68 1awwA16 ASN 59 HD21 -0.13 -0.01 -0.10 -0.04 7.03 6.75 1awwA16 ASN 59 HD22 -0.34 0.05 -0.31 -0.04 7.74 7.10 1awwA16 TYR 60 H -0.03 -0.02 -0.41 -0.55 8.29 7.28 1awwA16 TYR 60 HA -0.04 -0.03 0.31 -0.75 4.56 4.04 1awwA16 TYR 60 HB2 -0.33 0.09 0.05 -0.04 3.06 2.83 1awwA16 TYR 60 HB3 -0.10 -0.04 -0.02 -0.04 2.98 2.77 1awwA16 TYR 60 HD2 -0.13 -0.09 -0.06 -0.04 7.15 6.83 1awwA16 TYR 60 HE2 -0.05 0.02 -0.04 -0.04 6.85 6.73 1awwA16 VAL 61 H -0.17 0.41 -0.65 -0.55 8.24 7.28 1awwA16 VAL 61 HA -0.01 0.08 0.92 -0.75 4.13 4.36 1awwA16 VAL 61 HB 0.04 0.04 0.00 -0.04 2.12 2.15 1awwA16 VAL 61 HG13 0.16 -0.04 -0.25 -0.04 0.97 0.79 1awwA16 VAL 61 HG23 -0.35 0.07 -0.07 -0.04 0.95 0.56 1awwA16 THR 62 H -0.05 0.20 -0.04 -0.55 8.28 7.84 1awwA16 THR 62 HA -0.07 0.23 0.82 -0.75 4.39 4.62 1awwA16 THR 62 HB -0.07 0.08 -0.15 -0.04 4.32 4.13 1awwA16 THR 62 HG23 -0.06 0.06 -0.08 -0.04 1.22 1.10 1awwA16 GLU 63 H -0.03 0.18 0.17 -0.55 8.60 8.38 1awwA16 GLU 63 HA 0.02 0.19 0.75 -0.75 4.29 4.49 1awwA16 GLU 63 HB2 -0.01 0.02 0.17 -0.04 2.09 2.23 1awwA16 GLU 63 HB3 -0.02 0.11 0.14 -0.04 1.99 2.18 1awwA16 GLU 63 HG2 -0.01 -0.11 0.05 -0.04 2.34 2.23 1awwA16 GLU 63 HG3 0.01 0.06 0.13 -0.04 2.34 2.51 1awwA16 ALA 64 H -0.03 0.30 -0.00 -0.55 8.40 8.12 1awwA16 ALA 64 HA -0.10 0.05 -0.20 -0.75 4.34 3.33 1awwA16 ALA 64 HB3 -0.11 0.01 -0.07 -0.04 1.41 1.20 1awwA16 GLU 65 H -0.04 -0.07 -0.64 -0.55 8.60 7.30 1awwA16 GLU 65 HA -0.05 0.08 0.53 -0.75 4.29 4.09 1awwA16 GLU 65 HB2 -0.03 -0.05 0.02 -0.04 2.09 2.00 1awwA16 GLU 65 HB3 -0.03 0.03 -0.11 -0.04 1.99 1.84 1awwA16 GLU 65 HG2 -0.03 0.04 -0.05 -0.04 2.34 2.26 1awwA16 GLU 65 HG3 -0.04 -0.07 -0.15 -0.04 2.34 2.04 1awwA16 ASP 66 H -0.04 0.14 0.09 -0.55 8.40 8.04 1awwA16 ASP 66 HA -0.05 0.15 0.63 -0.75 4.63 4.61 1awwA16 ASP 66 HB2 -0.04 -0.03 0.23 -0.04 2.71 2.83 1awwA16 ASP 66 HB3 -0.04 -0.01 0.13 -0.04 2.70 2.73 1awwA16 SER 67 H -0.04 0.40 -0.03 -0.55 8.46 8.25 1awwA16 SER 67 HA -0.03 0.21 0.57 -0.75 4.49 4.49 1awwA16 SER 67 HB2 -0.02 0.05 -0.26 -0.04 3.95 3.68 1awwA16 SER 67 HB3 -0.02 0.00 -0.12 -0.04 3.93 3.75