============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -10.373 6.994 -6.859 -99.200 -91.000 PHE 19 1.000 -20.340 0.751 -2.181 -99.200 -91.000 TYR 24 0.840 -25.931 1.505 2.407 -99.200 -91.000 HIS 27 0.900 -22.172 7.711 4.489 -99.200 -91.000 HIS 28 0.900 -16.518 3.248 -1.003 -99.200 -91.000 TYR 31 0.840 -19.277 8.747 6.154 -99.200 -91.000 HIS 33 0.900 -12.579 5.729 -2.840 -99.200 -91.000 HIS 35 0.900 -11.409 15.529 -0.284 -99.200 -91.000 PHE 39 1.000 -5.001 7.320 -1.309 -99.200 -91.000 PHE 50 1.000 4.130 8.591 0.633 -99.200 -91.000 PHE 52 1.000 -4.016 16.500 0.130 -99.200 -91.000 HIS 55 0.900 1.955 14.902 -1.785 -99.200 -91.000 HIS 59 0.900 6.564 5.208 -1.112 -99.200 -91.000 HIS 63 0.900 7.939 0.857 -2.784 -99.200 -91.000 TYR 69 0.840 -1.954 1.958 -18.026 -99.200 -91.000 PHE 73 1.000 2.453 6.592 -16.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA8 GLY 1 HA2 -0.01 -0.03 0.14 -0.51 4.01 3.60 2dlkA8 GLY 1 HA3 -0.01 -0.01 0.12 -0.51 4.01 3.61 2dlkA8 SER 2 H -0.01 0.25 0.08 -0.55 8.46 8.23 2dlkA8 SER 2 HA -0.01 0.09 0.64 -0.75 4.49 4.46 2dlkA8 SER 2 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.90 2dlkA8 SER 2 HB3 -0.01 0.11 -0.23 -0.04 3.93 3.76 2dlkA8 SER 3 H -0.01 0.13 0.11 -0.55 8.46 8.14 2dlkA8 SER 3 HA -0.02 -0.02 0.33 -0.75 4.49 4.02 2dlkA8 SER 3 HB2 -0.02 0.28 0.06 -0.04 3.95 4.24 2dlkA8 SER 3 HB3 -0.02 -0.01 0.22 -0.04 3.93 4.08 2dlkA8 GLY 4 H -0.02 -0.01 -0.25 -0.55 8.43 7.61 2dlkA8 GLY 4 HA2 -0.03 0.06 0.34 -0.51 4.01 3.87 2dlkA8 GLY 4 HA3 -0.02 0.13 0.27 -0.51 4.01 3.88 2dlkA8 SER 5 H -0.02 0.02 0.04 -0.55 8.46 7.95 2dlkA8 SER 5 HA -0.01 0.16 0.51 -0.75 4.49 4.39 2dlkA8 SER 5 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 2dlkA8 SER 5 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.91 2dlkA8 SER 6 H -0.01 0.12 0.13 -0.55 8.46 8.15 2dlkA8 SER 6 HA -0.02 0.07 0.31 -0.75 4.49 4.10 2dlkA8 SER 6 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.98 2dlkA8 SER 6 HB3 -0.01 0.05 0.03 -0.04 3.93 3.96 2dlkA8 GLY 7 H -0.01 -0.07 -0.34 -0.55 8.43 7.47 2dlkA8 GLY 7 HA2 -0.00 -0.01 0.15 -0.51 4.01 3.63 2dlkA8 GLY 7 HA3 -0.03 0.19 0.59 -0.51 4.01 4.25 2dlkA8 MET 8 H 0.05 0.56 0.04 -0.55 8.47 8.58 2dlkA8 MET 8 HA 0.04 0.22 0.92 -0.75 4.52 4.94 2dlkA8 MET 8 HB2 0.10 0.07 0.14 -0.04 2.15 2.42 2dlkA8 MET 8 HB3 0.09 0.06 0.01 -0.04 2.03 2.14 2dlkA8 MET 8 HG2 0.04 0.06 -0.05 -0.04 2.63 2.63 2dlkA8 MET 8 HG3 0.04 -0.02 -0.11 -0.04 2.56 2.43 2dlkA8 MET 8 HE3 0.05 -0.00 -0.07 -0.04 2.10 2.04 2dlkA8 PRO 9 HA 0.01 0.19 0.52 -0.51 4.44 4.65 2dlkA8 PRO 9 HB2 0.05 0.09 -0.11 -0.04 2.28 2.27 2dlkA8 PRO 9 HB3 0.01 0.02 -0.00 -0.04 2.02 2.00 2dlkA8 PRO 9 HG2 0.05 0.01 -0.03 -0.04 2.03 2.01 2dlkA8 PRO 9 HG3 0.02 0.04 0.01 -0.04 2.03 2.06 2dlkA8 PRO 9 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 2dlkA8 PRO 9 HD3 0.02 0.25 0.12 -0.04 3.65 4.00 2dlkA8 CYS 10 H 0.10 0.44 0.30 -0.55 8.50 8.79 2dlkA8 CYS 10 HA 0.25 -0.00 0.53 -0.75 4.58 4.60 2dlkA8 CYS 10 HB2 0.28 0.03 0.13 -0.04 2.97 3.37 2dlkA8 CYS 10 HB3 0.25 -0.08 0.20 -0.04 2.97 3.29 2dlkA8 ASP 11 H 0.17 0.12 0.18 -0.55 8.40 8.32 2dlkA8 ASP 11 HA 0.09 0.06 0.27 -0.75 4.63 4.30 2dlkA8 ASP 11 HB2 0.11 -0.07 0.12 -0.04 2.71 2.83 2dlkA8 ASP 11 HB3 0.04 0.03 -0.02 -0.04 2.70 2.71 2dlkA8 PHE 12 H 0.28 -0.06 -0.31 -0.55 8.34 7.69 2dlkA8 PHE 12 HA -0.00 0.07 0.39 -0.75 4.62 4.33 2dlkA8 PHE 12 HB2 -0.10 -0.05 0.08 -0.04 3.15 3.03 2dlkA8 PHE 12 HB3 0.03 -0.08 0.01 -0.04 3.06 2.98 2dlkA8 PHE 12 HD2 -0.22 0.11 -0.07 -0.04 7.28 7.06 2dlkA8 PHE 12 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 2dlkA8 PHE 12 HZ 0.01 -0.06 -0.01 -0.04 7.32 7.23 2dlkA8 PRO 13 HA 0.13 0.07 0.48 -0.51 4.44 4.61 2dlkA8 PRO 13 HB2 0.09 0.05 0.02 -0.04 2.28 2.40 2dlkA8 PRO 13 HB3 0.05 0.05 0.15 -0.04 2.02 2.23 2dlkA8 PRO 13 HG2 0.10 -0.01 0.11 -0.04 2.03 2.19 2dlkA8 PRO 13 HG3 -0.05 0.05 0.11 -0.04 2.03 2.10 2dlkA8 PRO 13 HD2 -0.53 0.01 0.24 -0.04 3.68 3.37 2dlkA8 PRO 13 HD3 -0.11 0.23 0.25 -0.04 3.65 3.98 2dlkA8 GLY 14 H 0.10 0.16 0.10 -0.55 8.43 8.24 2dlkA8 GLY 14 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 2dlkA8 GLY 14 HA3 0.11 0.15 0.54 -0.51 4.01 4.31 2dlkA8 CYS 15 H 0.16 0.34 -0.91 -0.55 8.50 7.55 2dlkA8 CYS 15 HA 0.09 0.04 0.24 -0.75 4.58 4.20 2dlkA8 CYS 15 HB2 0.22 0.02 -0.02 -0.04 2.97 3.15 2dlkA8 CYS 15 HB3 0.24 0.14 0.07 -0.04 2.97 3.39 2dlkA8 GLY 16 H 0.10 0.13 -0.12 -0.55 8.43 8.00 2dlkA8 GLY 16 HA2 0.02 -0.02 0.23 -0.51 4.01 3.73 2dlkA8 GLY 16 HA3 0.01 0.20 0.58 -0.51 4.01 4.30 2dlkA8 ARG 17 H 0.03 0.04 0.06 -0.55 8.46 8.04 2dlkA8 ARG 17 HA -0.25 0.25 0.91 -0.75 4.34 4.49 2dlkA8 ARG 17 HB2 -0.03 -0.08 0.04 -0.04 1.90 1.79 2dlkA8 ARG 17 HB3 -0.53 0.02 -0.08 -0.04 1.80 1.16 2dlkA8 ARG 17 HG2 -0.03 0.11 -0.42 -0.04 1.67 1.30 2dlkA8 ARG 17 HG3 0.02 -0.02 -0.12 -0.04 1.67 1.51 2dlkA8 ARG 17 HD2 -0.18 -0.04 -0.04 -0.04 3.22 2.91 2dlkA8 ARG 17 HD3 -0.17 0.07 0.00 -0.04 3.22 3.08 2dlkA8 ILE 18 H -0.58 0.25 0.13 -0.55 8.25 7.51 2dlkA8 ILE 18 HA -0.21 0.28 0.81 -0.75 4.18 4.30 2dlkA8 ILE 18 HB -0.22 0.01 -0.03 -0.04 1.89 1.61 2dlkA8 ILE 18 HG12 -0.07 -0.00 -0.30 -0.04 1.49 1.08 2dlkA8 ILE 18 HG13 -0.13 -0.09 -0.58 -0.04 1.21 0.37 2dlkA8 ILE 18 HG23 -0.09 0.00 -0.33 -0.04 0.93 0.48 2dlkA8 ILE 18 HD13 -0.07 0.03 -0.15 -0.04 0.88 0.65 2dlkA8 PHE 19 H 0.05 0.65 0.13 -0.55 8.34 8.61 2dlkA8 PHE 19 HA -0.06 0.13 0.86 -0.75 4.62 4.79 2dlkA8 PHE 19 HB2 0.02 0.11 0.08 -0.04 3.15 3.31 2dlkA8 PHE 19 HB3 -0.00 -0.11 0.02 -0.04 3.06 2.92 2dlkA8 PHE 19 HD2 0.02 0.08 -0.11 -0.04 7.28 7.22 2dlkA8 PHE 19 HE2 -0.17 0.01 -0.15 -0.04 7.38 7.04 2dlkA8 PHE 19 HZ -1.19 0.01 -0.11 -0.04 7.32 6.00 2dlkA8 SER 20 H -0.02 0.20 0.11 -0.55 8.46 8.21 2dlkA8 SER 20 HA -0.01 0.04 0.39 -0.75 4.49 4.15 2dlkA8 SER 20 HB2 -0.06 0.11 0.11 -0.04 3.95 4.06 2dlkA8 SER 20 HB3 -0.09 -0.06 0.07 -0.04 3.93 3.81 2dlkA8 ASN 21 H -0.09 0.03 -0.08 -0.55 8.53 7.84 2dlkA8 ASN 21 HA 0.00 0.20 0.69 -0.75 4.76 4.90 2dlkA8 ASN 21 HB2 0.06 -0.15 0.02 -0.04 2.88 2.77 2dlkA8 ASN 21 HB3 -0.05 0.10 0.07 -0.04 2.79 2.87 2dlkA8 ASN 21 HD21 -0.21 0.05 0.01 -0.04 7.03 6.84 2dlkA8 ASN 21 HD22 -1.19 0.07 0.01 -0.04 7.74 6.59 2dlkA8 ARG 22 H 0.05 0.15 0.17 -0.55 8.46 8.28 2dlkA8 ARG 22 HA 0.06 0.23 0.58 -0.75 4.34 4.46 2dlkA8 ARG 22 HB2 0.04 0.11 0.11 -0.04 1.90 2.12 2dlkA8 ARG 22 HB3 0.04 -0.06 0.19 -0.04 1.80 1.93 2dlkA8 ARG 22 HG2 0.03 0.06 -0.01 -0.04 1.67 1.72 2dlkA8 ARG 22 HG3 0.04 -0.04 -0.29 -0.04 1.67 1.34 2dlkA8 ARG 22 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2dlkA8 ARG 22 HD3 0.05 -0.02 0.10 -0.04 3.22 3.30 2dlkA8 GLN 23 H 0.07 0.12 0.08 -0.55 8.47 8.19 2dlkA8 GLN 23 HA 0.03 0.09 0.33 -0.75 4.36 4.06 2dlkA8 GLN 23 HB2 0.15 -0.05 0.04 -0.04 2.15 2.25 2dlkA8 GLN 23 HB3 -0.01 0.09 0.00 -0.04 2.02 2.06 2dlkA8 GLN 23 HG2 0.05 -0.09 0.13 -0.04 2.40 2.45 2dlkA8 GLN 23 HG3 0.04 0.07 0.05 -0.04 2.39 2.51 2dlkA8 GLN 23 HE21 0.03 -0.01 0.04 -0.04 6.97 6.98 2dlkA8 GLN 23 HE22 0.02 0.05 0.02 -0.04 7.69 7.74 2dlkA8 TYR 24 H 0.32 0.01 -0.55 -0.55 8.29 7.52 2dlkA8 TYR 24 HA -0.16 0.07 0.33 -0.75 4.56 4.04 2dlkA8 TYR 24 HB2 -0.03 0.03 -0.05 -0.04 3.06 2.97 2dlkA8 TYR 24 HB3 -0.17 0.07 -0.08 -0.04 2.98 2.77 2dlkA8 TYR 24 HD2 -0.01 -0.06 -0.04 -0.04 7.15 7.01 2dlkA8 TYR 24 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 2dlkA8 LEU 25 H -0.04 0.26 -0.20 -0.55 8.37 7.84 2dlkA8 LEU 25 HA -0.83 0.02 0.34 -0.75 4.35 3.13 2dlkA8 LEU 25 HB2 0.09 0.11 0.14 -0.04 1.64 1.94 2dlkA8 LEU 25 HB3 0.02 0.08 0.26 -0.04 1.64 1.95 2dlkA8 LEU 25 HG 0.07 -0.05 -0.29 -0.04 1.64 1.33 2dlkA8 LEU 25 HD13 0.25 0.03 -0.08 -0.04 0.93 1.10 2dlkA8 LEU 25 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 2dlkA8 ASN 26 H -0.01 0.43 -0.08 -0.55 8.53 8.33 2dlkA8 ASN 26 HA 0.04 0.04 0.37 -0.75 4.76 4.45 2dlkA8 ASN 26 HB2 0.03 -0.01 0.05 -0.04 2.88 2.90 2dlkA8 ASN 26 HB3 0.03 0.05 0.03 -0.04 2.79 2.86 2dlkA8 ASN 26 HD21 0.03 -0.03 -0.03 -0.04 7.03 6.97 2dlkA8 ASN 26 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 2dlkA8 HIS 27 H 0.02 0.61 -0.16 -0.55 8.41 8.33 2dlkA8 HIS 27 HA -0.03 0.02 0.37 -0.75 4.63 4.24 2dlkA8 HIS 27 HB2 -0.22 0.10 0.11 -0.04 3.26 3.21 2dlkA8 HIS 27 HB3 -0.32 0.06 0.10 -0.04 3.20 3.00 2dlkA8 HIS 27 HD2 -0.67 0.00 -0.18 -0.04 6.97 6.08 2dlkA8 HIS 27 HE1 -0.38 0.01 -0.01 -0.04 7.75 7.32 2dlkA8 HIS 28 H -0.06 0.69 -0.25 -0.55 8.41 8.24 2dlkA8 HIS 28 HA -0.05 -0.03 0.56 -0.75 4.63 4.36 2dlkA8 HIS 28 HB2 -0.27 -0.03 0.09 -0.04 3.26 3.01 2dlkA8 HIS 28 HB3 -0.57 0.23 0.22 -0.04 3.20 3.03 2dlkA8 HIS 28 HD2 0.12 0.04 -0.14 -0.04 6.97 6.94 2dlkA8 HIS 28 HE1 -0.09 0.07 -0.07 -0.04 7.75 7.61 2dlkA8 LYS 29 H 0.06 0.59 -0.05 -0.55 8.42 8.47 2dlkA8 LYS 29 HA 0.10 0.01 0.45 -0.75 4.32 4.12 2dlkA8 LYS 29 HB2 0.10 0.11 0.10 -0.04 1.87 2.14 2dlkA8 LYS 29 HB3 0.18 -0.02 0.11 -0.04 1.79 2.03 2dlkA8 LYS 29 HG2 0.41 -0.08 0.04 -0.04 1.46 1.79 2dlkA8 LYS 29 HG3 0.34 0.14 0.09 -0.04 1.46 1.99 2dlkA8 LYS 29 HD2 0.16 -0.05 -0.10 -0.04 1.69 1.66 2dlkA8 LYS 29 HD3 0.11 0.01 -0.07 -0.04 1.68 1.68 2dlkA8 LYS 29 HE2 0.20 -0.10 0.04 -0.04 2.99 3.09 2dlkA8 LYS 29 HE3 0.12 -0.02 0.03 -0.04 2.99 3.07 2dlkA8 LYS 30 H -0.03 0.16 -0.76 -0.55 8.42 7.23 2dlkA8 LYS 30 HA -0.08 0.17 0.76 -0.75 4.32 4.41 2dlkA8 LYS 30 HB2 -0.02 0.05 -0.03 -0.04 1.87 1.82 2dlkA8 LYS 30 HB3 -0.01 0.05 0.02 -0.04 1.79 1.80 2dlkA8 LYS 30 HG2 -0.12 -0.03 0.09 -0.04 1.46 1.36 2dlkA8 LYS 30 HG3 -0.05 -0.01 0.02 -0.04 1.46 1.38 2dlkA8 LYS 30 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.58 2dlkA8 LYS 30 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.56 2dlkA8 LYS 30 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2dlkA8 LYS 30 HE3 0.00 0.01 -0.08 -0.04 2.99 2.88 2dlkA8 TYR 31 H 0.00 0.21 -0.00 -0.55 8.29 7.95 2dlkA8 TYR 31 HA -0.18 0.13 0.84 -0.75 4.56 4.60 2dlkA8 TYR 31 HB2 -0.17 0.12 0.25 -0.04 3.06 3.22 2dlkA8 TYR 31 HB3 -0.10 -0.02 0.02 -0.04 2.98 2.83 2dlkA8 TYR 31 HD2 -0.33 0.02 -0.03 -0.04 7.15 6.77 2dlkA8 TYR 31 HE2 -0.26 -0.02 -0.01 -0.04 6.85 6.51 2dlkA8 GLN 32 H -0.19 0.34 0.31 -0.55 8.47 8.39 2dlkA8 GLN 32 HA -0.16 0.10 0.58 -0.75 4.36 4.12 2dlkA8 GLN 32 HB2 -0.90 0.12 0.24 -0.04 2.15 1.56 2dlkA8 GLN 32 HB3 -0.55 0.02 -0.03 -0.04 2.02 1.42 2dlkA8 GLN 32 HG2 -0.06 0.02 0.05 -0.04 2.40 2.37 2dlkA8 GLN 32 HG3 0.05 -0.06 0.07 -0.04 2.39 2.41 2dlkA8 GLN 32 HE21 0.17 -0.03 0.00 -0.04 6.97 7.07 2dlkA8 GLN 32 HE22 0.15 0.01 -0.01 -0.04 7.69 7.80 2dlkA8 HIS 33 H -0.36 0.35 -0.03 -0.55 8.41 7.82 2dlkA8 HIS 33 HA -0.18 0.16 0.54 -0.75 4.63 4.40 2dlkA8 HIS 33 HB2 -0.09 0.04 0.14 -0.04 3.26 3.31 2dlkA8 HIS 33 HB3 0.04 -0.02 0.16 -0.04 3.20 3.34 2dlkA8 HIS 33 HD2 0.14 -0.08 -0.00 -0.04 6.97 6.98 2dlkA8 HIS 33 HE1 -0.28 0.02 -0.07 -0.04 7.75 7.39 2dlkA8 ILE 34 H -0.13 0.05 -1.30 -0.55 8.25 6.32 2dlkA8 ILE 34 HA -0.22 0.03 0.27 -0.75 4.18 3.51 2dlkA8 ILE 34 HB -0.19 0.24 -0.00 -0.04 1.89 1.90 2dlkA8 ILE 34 HG12 -0.15 -0.03 0.09 -0.04 1.49 1.35 2dlkA8 ILE 34 HG13 -0.10 -0.35 0.14 -0.04 1.21 0.86 2dlkA8 ILE 34 HG23 -0.12 0.07 -0.04 -0.04 0.93 0.79 2dlkA8 ILE 34 HD13 -0.18 -0.00 0.17 -0.04 0.88 0.82 2dlkA8 HIS 35 H -0.27 0.08 0.19 -0.55 8.41 7.86 2dlkA8 HIS 35 HA 0.08 0.14 0.45 -0.75 4.63 4.55 2dlkA8 HIS 35 HB2 0.02 -0.07 0.13 -0.04 3.26 3.31 2dlkA8 HIS 35 HB3 0.10 -0.01 0.06 -0.04 3.20 3.31 2dlkA8 HIS 35 HD2 0.17 0.01 0.05 -0.04 6.97 7.15 2dlkA8 HIS 35 HE1 0.04 -0.02 0.04 -0.04 7.75 7.77 2dlkA8 GLN 36 H 0.01 -0.02 -0.10 -0.55 8.47 7.81 2dlkA8 GLN 36 HA -0.05 0.01 0.34 -0.75 4.36 3.90 2dlkA8 GLN 36 HB2 -0.07 -0.04 0.08 -0.04 2.15 2.08 2dlkA8 GLN 36 HB3 -0.06 0.03 -0.06 -0.04 2.02 1.88 2dlkA8 GLN 36 HG2 -0.05 -0.00 0.03 -0.04 2.40 2.34 2dlkA8 GLN 36 HG3 -0.04 0.01 0.04 -0.04 2.39 2.35 2dlkA8 GLN 36 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 2dlkA8 GLN 36 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 2dlkA8 LYS 37 H -0.08 -0.03 -0.37 -0.55 8.42 7.39 2dlkA8 LYS 37 HA -0.09 -0.11 0.36 -0.75 4.32 3.73 2dlkA8 LYS 37 HB2 -0.12 -0.07 0.07 -0.04 1.87 1.70 2dlkA8 LYS 37 HB3 -0.18 0.17 -0.04 -0.04 1.79 1.71 2dlkA8 LYS 37 HG2 -0.20 0.07 0.06 -0.04 1.46 1.34 2dlkA8 LYS 37 HG3 -0.18 0.02 0.11 -0.04 1.46 1.37 2dlkA8 LYS 37 HD2 -0.09 -0.08 0.06 -0.04 1.69 1.54 2dlkA8 LYS 37 HD3 -0.10 0.00 0.07 -0.04 1.68 1.61 2dlkA8 LYS 37 HE2 -0.11 0.04 0.07 -0.04 2.99 2.95 2dlkA8 LYS 37 HE3 -0.10 -0.01 0.05 -0.04 2.99 2.89 2dlkA8 SER 38 H -0.09 -0.02 0.20 -0.55 8.46 8.00 2dlkA8 SER 38 HA 0.07 0.32 0.86 -0.75 4.49 4.99 2dlkA8 SER 38 HB2 0.11 0.02 0.18 -0.04 3.95 4.21 2dlkA8 SER 38 HB3 0.01 0.09 0.17 -0.04 3.93 4.17 2dlkA8 PHE 39 H 0.37 0.18 -0.00 -0.55 8.34 8.34 2dlkA8 PHE 39 HA 0.04 0.20 0.93 -0.75 4.62 5.04 2dlkA8 PHE 39 HB2 0.07 -0.11 0.08 -0.04 3.15 3.14 2dlkA8 PHE 39 HB3 0.05 0.08 -0.03 -0.04 3.06 3.12 2dlkA8 PHE 39 HD2 0.03 0.00 -0.14 -0.04 7.28 7.14 2dlkA8 PHE 39 HE2 0.01 0.04 -0.05 -0.04 7.38 7.34 2dlkA8 PHE 39 HZ 0.05 0.02 -0.05 -0.04 7.32 7.30 2dlkA8 SER 40 H 0.07 0.19 0.07 -0.55 8.46 8.24 2dlkA8 SER 40 HA 0.14 0.03 0.52 -0.75 4.49 4.42 2dlkA8 SER 40 HB2 0.06 0.02 0.02 -0.04 3.95 4.00 2dlkA8 SER 40 HB3 0.04 -0.00 0.03 -0.04 3.93 3.96 2dlkA8 CYS 41 H 0.14 0.10 0.11 -0.55 8.50 8.30 2dlkA8 CYS 41 HA 0.20 0.17 0.60 -0.75 4.58 4.79 2dlkA8 CYS 41 HB2 0.34 0.26 0.18 -0.04 2.97 3.71 2dlkA8 CYS 41 HB3 0.17 -0.12 0.17 -0.04 2.97 3.15 2dlkA8 PRO 42 HA 0.03 0.10 0.32 -0.51 4.44 4.38 2dlkA8 PRO 42 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 2dlkA8 PRO 42 HB3 0.02 0.04 0.09 -0.04 2.02 2.14 2dlkA8 PRO 42 HG2 -0.07 0.02 -0.03 -0.04 2.03 1.91 2dlkA8 PRO 42 HG3 0.02 0.02 0.04 -0.04 2.03 2.08 2dlkA8 PRO 42 HD2 0.08 0.06 0.19 -0.04 3.68 3.98 2dlkA8 PRO 42 HD3 0.10 0.24 0.21 -0.04 3.65 4.15 2dlkA8 GLU 43 H 0.02 -0.00 -0.98 -0.55 8.60 7.09 2dlkA8 GLU 43 HA -0.03 0.26 0.90 -0.75 4.29 4.67 2dlkA8 GLU 43 HB2 -0.04 -0.01 0.04 -0.04 2.09 2.03 2dlkA8 GLU 43 HB3 -0.01 -0.21 -0.02 -0.04 1.99 1.71 2dlkA8 GLU 43 HG2 -0.28 -0.01 -0.19 -0.04 2.34 1.82 2dlkA8 GLU 43 HG3 -0.37 0.04 -0.03 -0.04 2.34 1.94 2dlkA8 PRO 44 HA 0.02 0.14 0.42 -0.51 4.44 4.51 2dlkA8 PRO 44 HB2 0.01 0.06 -0.01 -0.04 2.28 2.30 2dlkA8 PRO 44 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 2dlkA8 PRO 44 HG2 0.01 -0.09 0.16 -0.04 2.03 2.07 2dlkA8 PRO 44 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 2dlkA8 PRO 44 HD2 -0.00 0.07 0.27 -0.04 3.68 3.97 2dlkA8 PRO 44 HD3 0.00 0.31 0.20 -0.04 3.65 4.12 2dlkA8 ALA 45 H 0.02 0.13 0.02 -0.55 8.40 8.02 2dlkA8 ALA 45 HA 0.02 0.12 0.39 -0.75 4.34 4.12 2dlkA8 ALA 45 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 2dlkA8 CYS 46 H 0.05 -0.05 -0.35 -0.55 8.50 7.61 2dlkA8 CYS 46 HA 0.11 0.07 0.29 -0.75 4.58 4.29 2dlkA8 CYS 46 HB2 0.17 -0.01 0.03 -0.04 2.97 3.12 2dlkA8 CYS 46 HB3 0.13 -0.01 -0.00 -0.04 2.97 3.05 2dlkA8 GLY 47 H 0.06 0.26 -0.38 -0.55 8.43 7.82 2dlkA8 GLY 47 HA2 0.04 -0.02 0.32 -0.51 4.01 3.84 2dlkA8 GLY 47 HA3 0.02 0.07 0.28 -0.51 4.01 3.88 2dlkA8 LYS 48 H 0.08 0.08 -0.10 -0.55 8.42 7.92 2dlkA8 LYS 48 HA -0.11 0.15 0.87 -0.75 4.32 4.47 2dlkA8 LYS 48 HB2 0.04 -0.10 -0.02 -0.04 1.87 1.74 2dlkA8 LYS 48 HB3 -0.36 -0.01 -0.04 -0.04 1.79 1.33 2dlkA8 LYS 48 HG2 -0.07 0.09 0.07 -0.04 1.46 1.50 2dlkA8 LYS 48 HG3 0.05 0.29 -0.26 -0.04 1.46 1.49 2dlkA8 LYS 48 HD2 0.11 -0.06 -0.03 -0.04 1.69 1.67 2dlkA8 LYS 48 HD3 -0.14 -0.05 -0.01 -0.04 1.68 1.44 2dlkA8 LYS 48 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 2dlkA8 LYS 48 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 2dlkA8 SER 49 H -0.15 0.19 0.11 -0.55 8.46 8.06 2dlkA8 SER 49 HA 0.13 0.21 0.90 -0.75 4.49 4.97 2dlkA8 SER 49 HB2 0.05 0.04 0.01 -0.04 3.95 4.01 2dlkA8 SER 49 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 2dlkA8 PHE 50 H 0.33 0.27 0.16 -0.55 8.34 8.54 2dlkA8 PHE 50 HA 0.04 0.21 0.90 -0.75 4.62 5.02 2dlkA8 PHE 50 HB2 0.10 0.04 0.00 -0.04 3.15 3.26 2dlkA8 PHE 50 HB3 0.14 -0.16 0.15 -0.04 3.06 3.15 2dlkA8 PHE 50 HD2 0.05 0.01 -0.06 -0.04 7.28 7.24 2dlkA8 PHE 50 HE2 -0.30 0.06 -0.08 -0.04 7.38 7.02 2dlkA8 PHE 50 HZ -0.88 0.01 -0.06 -0.04 7.32 6.34 2dlkA8 ASN 51 H 0.30 0.05 0.17 -0.55 8.53 8.51 2dlkA8 ASN 51 HA -0.00 0.25 0.78 -0.75 4.76 5.04 2dlkA8 ASN 51 HB2 -0.16 0.07 0.04 -0.04 2.88 2.79 2dlkA8 ASN 51 HB3 0.04 0.03 0.07 -0.04 2.79 2.89 2dlkA8 ASN 51 HD21 0.20 0.06 0.01 -0.04 7.03 7.27 2dlkA8 ASN 51 HD22 0.55 -0.01 0.05 -0.04 7.74 8.29 2dlkA8 PHE 52 H 0.17 -0.00 0.19 -0.55 8.34 8.14 2dlkA8 PHE 52 HA 0.05 0.40 0.93 -0.75 4.62 5.25 2dlkA8 PHE 52 HB2 -0.52 -0.04 0.14 -0.04 3.15 2.69 2dlkA8 PHE 52 HB3 -0.27 -0.13 0.07 -0.04 3.06 2.69 2dlkA8 PHE 52 HD2 0.02 -0.05 0.06 -0.04 7.28 7.27 2dlkA8 PHE 52 HE2 -0.00 0.01 0.01 -0.04 7.38 7.35 2dlkA8 PHE 52 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24 2dlkA8 LYS 53 H 0.15 0.30 0.17 -0.55 8.42 8.49 2dlkA8 LYS 53 HA -0.56 0.10 0.41 -0.75 4.32 3.52 2dlkA8 LYS 53 HB2 -0.53 0.15 0.12 -0.04 1.87 1.58 2dlkA8 LYS 53 HB3 -0.20 -0.01 0.06 -0.04 1.79 1.59 2dlkA8 LYS 53 HG2 -1.73 0.01 0.01 -0.04 1.46 -0.29 2dlkA8 LYS 53 HG3 -0.74 0.09 -0.02 -0.04 1.46 0.74 2dlkA8 LYS 53 HD2 -0.17 0.01 -0.22 -0.04 1.69 1.27 2dlkA8 LYS 53 HD3 -0.31 -0.20 -0.12 -0.04 1.68 1.01 2dlkA8 LYS 53 HE2 -0.07 0.07 -0.05 -0.04 2.99 2.90 2dlkA8 LYS 53 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.83 2dlkA8 LYS 54 H -0.10 0.13 -0.07 -0.55 8.42 7.82 2dlkA8 LYS 54 HA -0.07 0.09 0.31 -0.75 4.32 3.90 2dlkA8 LYS 54 HB2 -0.24 -0.05 0.01 -0.04 1.87 1.55 2dlkA8 LYS 54 HB3 -0.02 0.07 0.02 -0.04 1.79 1.81 2dlkA8 LYS 54 HG2 -0.10 -0.08 0.10 -0.04 1.46 1.34 2dlkA8 LYS 54 HG3 -0.16 0.05 0.04 -0.04 1.46 1.34 2dlkA8 LYS 54 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 2dlkA8 LYS 54 HD3 -0.05 0.03 0.03 -0.04 1.68 1.65 2dlkA8 LYS 54 HE2 -0.07 0.01 0.01 -0.04 2.99 2.91 2dlkA8 LYS 54 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 2dlkA8 HIS 55 H -0.28 0.10 -0.55 -0.55 8.41 7.13 2dlkA8 HIS 55 HA -0.03 0.10 0.55 -0.75 4.63 4.49 2dlkA8 HIS 55 HB2 0.08 0.06 0.12 -0.04 3.26 3.47 2dlkA8 HIS 55 HB3 0.10 0.03 0.06 -0.04 3.20 3.35 2dlkA8 HIS 55 HD2 0.03 0.02 -0.17 -0.04 6.97 6.80 2dlkA8 HIS 55 HE1 0.22 0.04 0.04 -0.04 7.75 8.00 2dlkA8 LEU 56 H -0.18 0.29 0.05 -0.55 8.37 7.98 2dlkA8 LEU 56 HA -0.95 0.01 0.34 -0.75 4.35 3.00 2dlkA8 LEU 56 HB2 -0.20 -0.01 0.12 -0.04 1.64 1.51 2dlkA8 LEU 56 HB3 -0.33 0.03 0.12 -0.04 1.64 1.42 2dlkA8 LEU 56 HG 0.10 -0.00 -0.07 -0.04 1.64 1.63 2dlkA8 LEU 56 HD13 -0.01 -0.01 -0.28 -0.04 0.93 0.60 2dlkA8 LEU 56 HD23 -0.03 0.00 -0.03 -0.04 0.89 0.79 2dlkA8 LYS 57 H -0.16 0.67 -0.33 -0.55 8.42 8.05 2dlkA8 LYS 57 HA -0.05 0.00 0.31 -0.75 4.32 3.84 2dlkA8 LYS 57 HB2 -0.07 0.03 0.00 -0.04 1.87 1.80 2dlkA8 LYS 57 HB3 -0.02 0.07 0.04 -0.04 1.79 1.84 2dlkA8 LYS 57 HG2 0.05 -0.01 -0.04 -0.04 1.46 1.41 2dlkA8 LYS 57 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 2dlkA8 LYS 57 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 2dlkA8 LYS 57 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2dlkA8 LYS 57 HE2 0.03 0.06 -0.03 -0.04 2.99 3.01 2dlkA8 LYS 57 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 2dlkA8 GLU 58 H -0.04 0.35 -0.19 -0.55 8.60 8.17 2dlkA8 GLU 58 HA -0.02 0.02 0.48 -0.75 4.29 4.02 2dlkA8 GLU 58 HB2 0.00 0.07 0.20 -0.04 2.09 2.32 2dlkA8 GLU 58 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 2dlkA8 GLU 58 HG2 -0.01 -0.04 0.07 -0.04 2.34 2.32 2dlkA8 GLU 58 HG3 0.02 0.17 0.20 -0.04 2.34 2.68 2dlkA8 HIS 59 H -0.05 0.44 0.00 -0.55 8.41 8.26 2dlkA8 HIS 59 HA -0.02 -0.02 0.32 -0.75 4.63 4.16 2dlkA8 HIS 59 HB2 -0.32 -0.04 0.07 -0.04 3.26 2.93 2dlkA8 HIS 59 HB3 -0.35 0.18 0.10 -0.04 3.20 3.09 2dlkA8 HIS 59 HD2 0.26 0.01 -0.09 -0.04 6.97 7.11 2dlkA8 HIS 59 HE1 0.21 0.01 -0.01 -0.04 7.75 7.91 2dlkA8 MET 60 H -0.00 0.39 -0.76 -0.55 8.47 7.55 2dlkA8 MET 60 HA 0.06 -0.01 0.61 -0.75 4.52 4.43 2dlkA8 MET 60 HB2 0.03 0.23 0.14 -0.04 2.15 2.51 2dlkA8 MET 60 HB3 0.06 -0.16 0.06 -0.04 2.03 1.95 2dlkA8 MET 60 HG2 0.06 0.24 -0.01 -0.04 2.63 2.88 2dlkA8 MET 60 HG3 0.05 -0.04 -0.03 -0.04 2.56 2.51 2dlkA8 MET 60 HE3 0.05 -0.02 0.03 -0.04 2.10 2.12 2dlkA8 LYS 61 H -0.01 0.41 0.18 -0.55 8.42 8.45 2dlkA8 LYS 61 HA 0.01 -0.02 0.38 -0.75 4.32 3.93 2dlkA8 LYS 61 HB2 -0.05 0.12 0.22 -0.04 1.87 2.13 2dlkA8 LYS 61 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.67 2dlkA8 LYS 61 HG2 -0.04 -0.04 0.08 -0.04 1.46 1.42 2dlkA8 LYS 61 HG3 -0.01 0.20 0.18 -0.04 1.46 1.79 2dlkA8 LYS 61 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.55 2dlkA8 LYS 61 HD3 -0.05 -0.03 0.08 -0.04 1.68 1.64 2dlkA8 LYS 61 HE2 -0.13 0.03 0.01 -0.04 2.99 2.85 2dlkA8 LYS 61 HE3 -0.21 -0.02 0.01 -0.04 2.99 2.72 2dlkA8 LEU 62 H -0.09 0.24 -0.40 -0.55 8.37 7.57 2dlkA8 LEU 62 HA -0.06 0.05 0.45 -0.75 4.35 4.04 2dlkA8 LEU 62 HB2 -0.14 -0.00 -0.05 -0.04 1.64 1.41 2dlkA8 LEU 62 HB3 -0.09 -0.06 0.04 -0.04 1.64 1.49 2dlkA8 LEU 62 HG -0.33 0.14 0.07 -0.04 1.64 1.48 2dlkA8 LEU 62 HD13 -0.25 -0.02 0.01 -0.04 0.93 0.63 2dlkA8 LEU 62 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 2dlkA8 HIS 63 H -0.17 0.17 -0.04 -0.55 8.41 7.83 2dlkA8 HIS 63 HA -0.05 -0.03 0.36 -0.75 4.63 4.16 2dlkA8 HIS 63 HB2 -0.10 0.04 0.32 -0.04 3.26 3.49 2dlkA8 HIS 63 HB3 -0.04 -0.10 -0.01 -0.04 3.20 3.00 2dlkA8 HIS 63 HD2 -0.45 -0.01 -0.06 -0.04 6.97 6.41 2dlkA8 HIS 63 HE1 0.01 -0.04 -0.00 -0.04 7.75 7.67 2dlkA8 SER 64 H 0.07 0.66 -0.20 -0.55 8.46 8.45 2dlkA8 SER 64 HA 0.05 0.01 0.21 -0.75 4.49 4.01 2dlkA8 SER 64 HB2 0.04 0.24 -0.22 -0.04 3.95 3.96 2dlkA8 SER 64 HB3 0.04 -0.09 0.23 -0.04 3.93 4.06 2dlkA8 ASP 65 H 0.06 -0.01 -0.12 -0.55 8.40 7.78 2dlkA8 ASP 65 HA 0.02 0.19 0.58 -0.75 4.63 4.66 2dlkA8 ASP 65 HB2 0.01 -0.10 0.07 -0.04 2.71 2.66 2dlkA8 ASP 65 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.63 2dlkA8 THR 66 H 0.04 -0.02 0.02 -0.55 8.28 7.77 2dlkA8 THR 66 HA 0.03 -0.03 0.40 -0.75 4.39 4.04 2dlkA8 THR 66 HB 0.04 0.08 -0.04 -0.04 4.32 4.36 2dlkA8 THR 66 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 2dlkA8 ARG 67 H 0.02 0.03 0.18 -0.55 8.46 8.14 2dlkA8 ARG 67 HA 0.03 0.16 0.45 -0.75 4.34 4.22 2dlkA8 ARG 67 HB2 0.01 0.03 0.16 -0.04 1.90 2.06 2dlkA8 ARG 67 HB3 -0.00 -0.10 0.12 -0.04 1.80 1.78 2dlkA8 ARG 67 HG2 0.01 0.01 -0.02 -0.04 1.67 1.63 2dlkA8 ARG 67 HG3 0.01 0.04 0.04 -0.04 1.67 1.71 2dlkA8 ARG 67 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2dlkA8 ARG 67 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2dlkA8 ASP 68 H -0.01 -0.03 0.02 -0.55 8.40 7.83 2dlkA8 ASP 68 HA -0.10 0.15 0.57 -0.75 4.63 4.49 2dlkA8 ASP 68 HB2 -0.28 0.00 0.11 -0.04 2.71 2.50 2dlkA8 ASP 68 HB3 -0.10 -0.04 0.06 -0.04 2.70 2.59 2dlkA8 TYR 69 H -0.65 0.12 0.10 -0.55 8.29 7.31 2dlkA8 TYR 69 HA 0.03 0.21 0.84 -0.75 4.56 4.88 2dlkA8 TYR 69 HB2 -0.15 0.01 -0.00 -0.04 3.06 2.88 2dlkA8 TYR 69 HB3 0.01 0.08 -0.06 -0.04 2.98 2.97 2dlkA8 TYR 69 HD2 -0.08 0.04 -0.40 -0.04 7.15 6.66 2dlkA8 TYR 69 HE2 -0.07 0.00 -0.10 -0.04 6.85 6.64 2dlkA8 ILE 70 H 0.15 0.13 0.10 -0.55 8.25 8.09 2dlkA8 ILE 70 HA 0.07 0.12 0.50 -0.75 4.18 4.11 2dlkA8 ILE 70 HB 0.08 -0.06 0.13 -0.04 1.89 2.00 2dlkA8 ILE 70 HG12 0.10 -0.01 0.02 -0.04 1.49 1.55 2dlkA8 ILE 70 HG13 0.09 0.00 -0.01 -0.04 1.21 1.26 2dlkA8 ILE 70 HG23 0.09 0.00 -0.08 -0.04 0.93 0.90 2dlkA8 ILE 70 HD13 0.10 0.03 -0.12 -0.04 0.88 0.84 2dlkA8 CYS 71 H 0.03 0.11 0.08 -0.55 8.50 8.17 2dlkA8 CYS 71 HA 0.02 0.21 0.80 -0.75 4.58 4.85 2dlkA8 CYS 71 HB2 -0.00 -0.03 -0.16 -0.04 2.97 2.74 2dlkA8 CYS 71 HB3 -0.04 0.03 -0.10 -0.04 2.97 2.82 2dlkA8 GLU 72 H -0.13 0.13 0.11 -0.55 8.60 8.16 2dlkA8 GLU 72 HA -0.78 0.04 0.56 -0.75 4.29 3.35 2dlkA8 GLU 72 HB2 -0.13 -0.03 0.15 -0.04 2.09 2.04 2dlkA8 GLU 72 HB3 -0.20 0.13 0.02 -0.04 1.99 1.90 2dlkA8 GLU 72 HG2 -0.44 0.01 -0.00 -0.04 2.34 1.86 2dlkA8 GLU 72 HG3 -0.07 -0.01 0.01 -0.04 2.34 2.23 2dlkA8 PHE 73 H -0.78 0.07 0.16 -0.55 8.34 7.24 2dlkA8 PHE 73 HA -0.06 0.11 0.46 -0.75 4.62 4.37 2dlkA8 PHE 73 HB2 -0.08 -0.01 -0.03 -0.04 3.15 2.98 2dlkA8 PHE 73 HB3 -0.05 0.01 0.09 -0.04 3.06 3.06 2dlkA8 PHE 73 HD2 -0.08 -0.01 -0.02 -0.04 7.28 7.13 2dlkA8 PHE 73 HE2 -0.06 -0.01 0.00 -0.04 7.38 7.28 2dlkA8 PHE 73 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 2dlkA8 SER 74 H 0.13 0.17 0.12 -0.55 8.46 8.33 2dlkA8 SER 74 HA 0.03 0.14 0.94 -0.75 4.49 4.84 2dlkA8 SER 74 HB2 0.02 0.03 -0.06 -0.04 3.95 3.89 2dlkA8 SER 74 HB3 0.03 -0.02 0.08 -0.04 3.93 3.97 2dlkA8 GLY 75 H 0.02 0.12 0.10 -0.55 8.43 8.12 2dlkA8 GLY 75 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 2dlkA8 GLY 75 HA3 0.01 -0.02 0.34 -0.51 4.01 3.84 2dlkA8 PRO 76 HA -0.01 0.14 0.39 -0.51 4.44 4.45 2dlkA8 PRO 76 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.28 2dlkA8 PRO 76 HB3 -0.02 0.04 0.13 -0.04 2.02 2.13 2dlkA8 PRO 76 HG2 -0.01 -0.00 -0.00 -0.04 2.03 1.98 2dlkA8 PRO 76 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2dlkA8 PRO 76 HD2 -0.00 0.03 0.21 -0.04 3.68 3.87 2dlkA8 PRO 76 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 2dlkA8 SER 77 H -0.00 -0.06 -0.74 -0.55 8.46 7.10 2dlkA8 SER 77 HA -0.00 -0.01 0.40 -0.75 4.49 4.12 2dlkA8 SER 77 HB2 -0.00 0.04 -0.05 -0.04 3.95 3.90 2dlkA8 SER 77 HB3 -0.00 -0.04 -0.06 -0.04 3.93 3.78 2dlkA8 SER 78 H -0.00 0.06 0.16 -0.55 8.46 8.13 2dlkA8 SER 78 HA -0.00 0.16 0.53 -0.75 4.49 4.42 2dlkA8 SER 78 HB2 -0.00 -0.06 0.18 -0.04 3.95 4.03 2dlkA8 SER 78 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.88 2dlkA8 GLY 79 H -0.00 0.10 -0.02 -0.55 8.43 7.96 2dlkA8 GLY 79 HA2 -0.00 0.09 0.06 -0.51 4.01 3.65 2dlkA8 GLY 79 HA3 -0.00 0.19 0.37 -0.51 4.01 4.06