============================================================================= 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 -12.672 11.919 -4.686 -99.200 -91.000 PHE 19 1.000 -20.828 2.091 -5.281 -99.200 -91.000 TYR 24 0.840 -24.035 -2.876 -1.638 -99.200 -91.000 HIS 27 0.900 -19.456 -0.422 3.854 -99.200 -91.000 HIS 28 0.900 -16.703 3.798 -3.467 -99.200 -91.000 TYR 31 0.840 -16.491 0.018 5.425 -99.200 -91.000 HIS 33 0.900 -13.511 7.335 -3.216 -99.200 -91.000 HIS 35 0.900 -7.006 6.007 6.892 -99.200 -91.000 PHE 39 1.000 -1.634 5.578 3.669 -99.200 -91.000 PHE 50 1.000 3.751 9.591 -2.394 -99.200 -91.000 PHE 52 1.000 -5.878 12.870 -5.156 -99.200 -91.000 HIS 55 0.900 0.762 9.952 -7.285 -99.200 -91.000 HIS 59 0.900 7.276 6.793 -3.135 -99.200 -91.000 HIS 63 0.900 10.519 3.471 -1.029 -99.200 -91.000 TYR 69 0.840 6.195 -1.926 -13.069 -99.200 -91.000 PHE 73 1.000 14.897 9.912 -13.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA15 GLY 1 HA2 0.00 -0.06 0.12 -0.51 4.01 3.57 2dlkA15 GLY 1 HA3 0.00 0.03 0.17 -0.51 4.01 3.70 2dlkA15 SER 2 H -0.00 0.16 0.07 -0.55 8.46 8.15 2dlkA15 SER 2 HA -0.00 0.08 0.34 -0.75 4.49 4.16 2dlkA15 SER 2 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 2dlkA15 SER 2 HB3 -0.00 0.06 0.12 -0.04 3.93 4.06 2dlkA15 SER 3 H -0.00 0.01 -0.20 -0.55 8.46 7.72 2dlkA15 SER 3 HA 0.00 -0.00 0.21 -0.75 4.49 3.95 2dlkA15 SER 3 HB2 0.00 0.05 -0.24 -0.04 3.95 3.72 2dlkA15 SER 3 HB3 -0.00 0.22 0.26 -0.04 3.93 4.37 2dlkA15 GLY 4 H -0.00 -0.07 -0.18 -0.55 8.43 7.64 2dlkA15 GLY 4 HA2 -0.00 0.28 0.76 -0.51 4.01 4.54 2dlkA15 GLY 4 HA3 -0.00 -0.11 0.31 -0.51 4.01 3.70 2dlkA15 SER 5 H -0.00 0.08 0.11 -0.55 8.46 8.10 2dlkA15 SER 5 HA -0.00 -0.02 0.32 -0.75 4.49 4.04 2dlkA15 SER 5 HB2 0.00 0.14 -0.35 -0.04 3.95 3.70 2dlkA15 SER 5 HB3 0.01 0.10 0.22 -0.04 3.93 4.21 2dlkA15 SER 6 H -0.01 -0.06 -0.12 -0.55 8.46 7.73 2dlkA15 SER 6 HA 0.00 0.17 0.37 -0.75 4.49 4.28 2dlkA15 SER 6 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 2dlkA15 SER 6 HB3 -0.01 -0.11 0.08 -0.04 3.93 3.84 2dlkA15 GLY 7 H -0.01 -0.09 -0.13 -0.55 8.43 7.65 2dlkA15 GLY 7 HA2 -0.00 0.02 0.25 -0.51 4.01 3.77 2dlkA15 GLY 7 HA3 -0.02 -0.06 0.10 -0.51 4.01 3.52 2dlkA15 MET 8 H 0.05 0.29 -0.12 -0.55 8.47 8.15 2dlkA15 MET 8 HA 0.05 0.26 0.91 -0.75 4.52 4.99 2dlkA15 MET 8 HB2 0.14 0.10 0.19 -0.04 2.15 2.54 2dlkA15 MET 8 HB3 0.10 -0.03 0.03 -0.04 2.03 2.08 2dlkA15 MET 8 HG2 0.05 0.12 -0.16 -0.04 2.63 2.60 2dlkA15 MET 8 HG3 0.06 -0.12 -0.08 -0.04 2.56 2.38 2dlkA15 MET 8 HE3 0.05 -0.05 -0.00 -0.04 2.10 2.06 2dlkA15 PRO 9 HA 0.03 0.12 0.53 -0.51 4.44 4.61 2dlkA15 PRO 9 HB2 0.05 0.11 -0.10 -0.04 2.28 2.30 2dlkA15 PRO 9 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.97 2dlkA15 PRO 9 HG2 0.05 0.03 -0.01 -0.04 2.03 2.05 2dlkA15 PRO 9 HG3 0.03 0.03 0.00 -0.04 2.03 2.05 2dlkA15 PRO 9 HD2 0.05 0.12 0.23 -0.04 3.68 4.03 2dlkA15 PRO 9 HD3 0.02 0.22 0.00 -0.04 3.65 3.86 2dlkA15 CYS 10 H 0.11 0.50 0.32 -0.55 8.50 8.87 2dlkA15 CYS 10 HA 0.25 0.01 0.51 -0.75 4.58 4.60 2dlkA15 CYS 10 HB2 0.28 0.02 0.13 -0.04 2.97 3.36 2dlkA15 CYS 10 HB3 0.23 -0.13 0.21 -0.04 2.97 3.24 2dlkA15 ASP 11 H 0.18 0.11 0.18 -0.55 8.40 8.32 2dlkA15 ASP 11 HA 0.09 0.09 0.31 -0.75 4.63 4.36 2dlkA15 ASP 11 HB2 0.08 0.03 0.12 -0.04 2.71 2.90 2dlkA15 ASP 11 HB3 0.10 -0.06 0.11 -0.04 2.70 2.81 2dlkA15 PHE 12 H 0.28 -0.04 -0.21 -0.55 8.34 7.82 2dlkA15 PHE 12 HA 0.01 0.10 0.40 -0.75 4.62 4.38 2dlkA15 PHE 12 HB2 -0.09 -0.04 0.10 -0.04 3.15 3.07 2dlkA15 PHE 12 HB3 0.04 -0.10 0.01 -0.04 3.06 2.97 2dlkA15 PHE 12 HD2 -0.21 0.09 -0.04 -0.04 7.28 7.08 2dlkA15 PHE 12 HE2 -0.01 0.04 0.04 -0.04 7.38 7.41 2dlkA15 PHE 12 HZ 0.25 0.00 0.02 -0.04 7.32 7.55 2dlkA15 PRO 13 HA 0.13 0.07 0.47 -0.51 4.44 4.59 2dlkA15 PRO 13 HB2 0.09 0.01 0.00 -0.04 2.28 2.35 2dlkA15 PRO 13 HB3 0.06 0.06 0.14 -0.04 2.02 2.23 2dlkA15 PRO 13 HG2 0.13 0.00 0.13 -0.04 2.03 2.25 2dlkA15 PRO 13 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 2dlkA15 PRO 13 HD2 -0.41 0.03 0.25 -0.04 3.68 3.51 2dlkA15 PRO 13 HD3 -0.09 0.25 0.26 -0.04 3.65 4.03 2dlkA15 GLY 14 H 0.09 0.16 0.10 -0.55 8.43 8.24 2dlkA15 GLY 14 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 2dlkA15 GLY 14 HA3 0.05 0.17 0.61 -0.51 4.01 4.34 2dlkA15 CYS 15 H 0.13 0.31 -0.84 -0.55 8.50 7.55 2dlkA15 CYS 15 HA 0.06 0.03 0.26 -0.75 4.58 4.18 2dlkA15 CYS 15 HB2 0.24 0.03 -0.00 -0.04 2.97 3.19 2dlkA15 CYS 15 HB3 0.24 0.12 0.08 -0.04 2.97 3.37 2dlkA15 GLY 16 H 0.10 0.13 -0.10 -0.55 8.43 8.01 2dlkA15 GLY 16 HA2 0.02 -0.01 0.23 -0.51 4.01 3.73 2dlkA15 GLY 16 HA3 0.01 0.21 0.62 -0.51 4.01 4.33 2dlkA15 ARG 17 H 0.04 0.04 0.06 -0.55 8.46 8.05 2dlkA15 ARG 17 HA -0.24 0.23 0.90 -0.75 4.34 4.47 2dlkA15 ARG 17 HB2 -0.04 -0.07 0.05 -0.04 1.90 1.80 2dlkA15 ARG 17 HB3 -0.42 0.03 -0.07 -0.04 1.80 1.29 2dlkA15 ARG 17 HG2 -0.03 0.10 -0.37 -0.04 1.67 1.33 2dlkA15 ARG 17 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.54 2dlkA15 ARG 17 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.14 2dlkA15 ARG 17 HD3 -0.27 -0.01 0.02 -0.04 3.22 2.92 2dlkA15 ILE 18 H -0.59 0.25 0.14 -0.55 8.25 7.50 2dlkA15 ILE 18 HA -0.19 0.30 0.81 -0.75 4.18 4.34 2dlkA15 ILE 18 HB -0.22 0.00 -0.04 -0.04 1.89 1.60 2dlkA15 ILE 18 HG12 -0.06 0.03 -0.26 -0.04 1.49 1.16 2dlkA15 ILE 18 HG13 -0.12 -0.06 -0.63 -0.04 1.21 0.36 2dlkA15 ILE 18 HG23 -0.08 -0.02 -0.40 -0.04 0.93 0.39 2dlkA15 ILE 18 HD13 -0.06 0.01 -0.14 -0.04 0.88 0.64 2dlkA15 PHE 19 H 0.07 0.72 0.12 -0.55 8.34 8.69 2dlkA15 PHE 19 HA -0.06 0.09 0.83 -0.75 4.62 4.72 2dlkA15 PHE 19 HB2 0.03 0.12 0.05 -0.04 3.15 3.31 2dlkA15 PHE 19 HB3 0.02 -0.10 0.03 -0.04 3.06 2.97 2dlkA15 PHE 19 HD2 0.06 0.10 -0.12 -0.04 7.28 7.28 2dlkA15 PHE 19 HE2 -0.15 0.01 -0.15 -0.04 7.38 7.05 2dlkA15 PHE 19 HZ -0.91 0.00 -0.09 -0.04 7.32 6.28 2dlkA15 SER 20 H -0.03 0.17 0.12 -0.55 8.46 8.17 2dlkA15 SER 20 HA -0.00 0.08 0.38 -0.75 4.49 4.20 2dlkA15 SER 20 HB2 -0.09 -0.06 0.16 -0.04 3.95 3.92 2dlkA15 SER 20 HB3 -0.04 0.06 -0.04 -0.04 3.93 3.88 2dlkA15 ASN 21 H -0.05 -0.01 -0.05 -0.55 8.53 7.88 2dlkA15 ASN 21 HA 0.02 0.25 0.75 -0.75 4.76 5.03 2dlkA15 ASN 21 HB2 -0.03 0.09 0.06 -0.04 2.88 2.95 2dlkA15 ASN 21 HB3 0.02 -0.08 0.03 -0.04 2.79 2.71 2dlkA15 ASN 21 HD21 0.02 0.08 0.04 -0.04 7.03 7.12 2dlkA15 ASN 21 HD22 0.04 0.04 0.06 -0.04 7.74 7.83 2dlkA15 ARG 22 H 0.05 0.20 0.18 -0.55 8.46 8.33 2dlkA15 ARG 22 HA 0.06 0.20 0.49 -0.75 4.34 4.34 2dlkA15 ARG 22 HB2 0.04 -0.03 0.19 -0.04 1.90 2.06 2dlkA15 ARG 22 HB3 0.04 0.01 0.00 -0.04 1.80 1.82 2dlkA15 ARG 22 HG2 0.05 0.06 0.04 -0.04 1.67 1.78 2dlkA15 ARG 22 HG3 0.04 0.06 0.08 -0.04 1.67 1.81 2dlkA15 ARG 22 HD2 0.03 0.07 0.03 -0.04 3.22 3.31 2dlkA15 ARG 22 HD3 0.03 -0.02 0.03 -0.04 3.22 3.22 2dlkA15 GLN 23 H 0.07 0.13 0.02 -0.55 8.47 8.14 2dlkA15 GLN 23 HA 0.03 0.09 0.32 -0.75 4.36 4.05 2dlkA15 GLN 23 HB2 0.06 0.04 0.12 -0.04 2.15 2.32 2dlkA15 GLN 23 HB3 0.16 -0.03 0.01 -0.04 2.02 2.11 2dlkA15 GLN 23 HG2 -0.03 0.00 -0.12 -0.04 2.40 2.21 2dlkA15 GLN 23 HG3 0.02 0.04 0.03 -0.04 2.39 2.43 2dlkA15 GLN 23 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2dlkA15 GLN 23 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 2dlkA15 TYR 24 H 0.28 0.05 -0.52 -0.55 8.29 7.55 2dlkA15 TYR 24 HA -0.16 0.06 0.35 -0.75 4.56 4.06 2dlkA15 TYR 24 HB2 0.01 0.06 0.01 -0.04 3.06 3.11 2dlkA15 TYR 24 HB3 -0.08 0.05 -0.06 -0.04 2.98 2.85 2dlkA15 TYR 24 HD2 0.05 -0.05 -0.02 -0.04 7.15 7.09 2dlkA15 TYR 24 HE2 -0.02 0.03 -0.01 -0.04 6.85 6.81 2dlkA15 LEU 25 H -0.05 0.29 -0.21 -0.55 8.37 7.86 2dlkA15 LEU 25 HA -0.82 0.02 0.39 -0.75 4.35 3.19 2dlkA15 LEU 25 HB2 0.04 0.10 0.12 -0.04 1.64 1.86 2dlkA15 LEU 25 HB3 0.00 0.05 0.27 -0.04 1.64 1.92 2dlkA15 LEU 25 HG 0.06 -0.05 -0.24 -0.04 1.64 1.38 2dlkA15 LEU 25 HD13 0.18 0.01 -0.08 -0.04 0.93 1.00 2dlkA15 LEU 25 HD23 0.10 0.03 -0.03 -0.04 0.89 0.95 2dlkA15 ASN 26 H -0.01 0.50 -0.01 -0.55 8.53 8.47 2dlkA15 ASN 26 HA 0.04 0.03 0.34 -0.75 4.76 4.42 2dlkA15 ASN 26 HB2 0.02 -0.01 0.05 -0.04 2.88 2.89 2dlkA15 ASN 26 HB3 0.01 0.05 0.02 -0.04 2.79 2.83 2dlkA15 ASN 26 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 2dlkA15 ASN 26 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 2dlkA15 HIS 27 H 0.01 0.56 -0.24 -0.55 8.41 8.20 2dlkA15 HIS 27 HA -0.07 0.03 0.38 -0.75 4.63 4.22 2dlkA15 HIS 27 HB2 -0.25 0.05 0.10 -0.04 3.26 3.12 2dlkA15 HIS 27 HB3 -0.31 0.08 0.11 -0.04 3.20 3.04 2dlkA15 HIS 27 HD2 -0.49 -0.05 -0.26 -0.04 6.97 6.13 2dlkA15 HIS 27 HE1 -0.70 0.01 -0.01 -0.04 7.75 7.01 2dlkA15 HIS 28 H -0.04 0.56 -0.24 -0.55 8.41 8.15 2dlkA15 HIS 28 HA 0.04 -0.06 0.57 -0.75 4.63 4.43 2dlkA15 HIS 28 HB2 -0.22 -0.02 0.13 -0.04 3.26 3.11 2dlkA15 HIS 28 HB3 -0.52 0.22 0.28 -0.04 3.20 3.14 2dlkA15 HIS 28 HD2 0.14 0.03 -0.11 -0.04 6.97 6.99 2dlkA15 HIS 28 HE1 -0.14 0.05 -0.07 -0.04 7.75 7.55 2dlkA15 LYS 29 H 0.08 0.68 -0.03 -0.55 8.42 8.60 2dlkA15 LYS 29 HA 0.11 0.00 0.44 -0.75 4.32 4.12 2dlkA15 LYS 29 HB2 0.11 0.11 0.08 -0.04 1.87 2.12 2dlkA15 LYS 29 HB3 0.17 -0.01 0.11 -0.04 1.79 2.02 2dlkA15 LYS 29 HG2 0.44 -0.07 0.04 -0.04 1.46 1.83 2dlkA15 LYS 29 HG3 0.27 0.21 0.03 -0.04 1.46 1.93 2dlkA15 LYS 29 HD2 0.17 0.00 0.03 -0.04 1.69 1.85 2dlkA15 LYS 29 HD3 0.20 -0.12 0.02 -0.04 1.68 1.73 2dlkA15 LYS 29 HE2 0.09 -0.04 -0.27 -0.04 2.99 2.73 2dlkA15 LYS 29 HE3 0.09 0.06 -0.02 -0.04 2.99 3.07 2dlkA15 LYS 30 H 0.03 0.11 -0.82 -0.55 8.42 7.19 2dlkA15 LYS 30 HA 0.02 0.16 0.79 -0.75 4.32 4.53 2dlkA15 LYS 30 HB2 0.02 0.12 -0.01 -0.04 1.87 1.96 2dlkA15 LYS 30 HB3 0.09 0.02 0.00 -0.04 1.79 1.86 2dlkA15 LYS 30 HG2 -0.02 -0.00 0.08 -0.04 1.46 1.47 2dlkA15 LYS 30 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.36 2dlkA15 LYS 30 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.55 2dlkA15 LYS 30 HD3 -0.13 -0.00 0.04 -0.04 1.68 1.54 2dlkA15 LYS 30 HE2 -0.04 -0.01 -0.00 -0.04 2.99 2.89 2dlkA15 LYS 30 HE3 -0.10 -0.01 0.00 -0.04 2.99 2.84 2dlkA15 TYR 31 H 0.13 0.33 0.08 -0.55 8.29 8.29 2dlkA15 TYR 31 HA -0.08 0.15 0.83 -0.75 4.56 4.71 2dlkA15 TYR 31 HB2 0.05 0.12 0.23 -0.04 3.06 3.42 2dlkA15 TYR 31 HB3 0.04 -0.03 0.01 -0.04 2.98 2.96 2dlkA15 TYR 31 HD2 -0.17 -0.02 -0.06 -0.04 7.15 6.86 2dlkA15 TYR 31 HE2 -0.18 -0.02 -0.02 -0.04 6.85 6.59 2dlkA15 GLN 32 H -0.02 0.19 0.32 -0.55 8.47 8.42 2dlkA15 GLN 32 HA -0.03 0.07 0.52 -0.75 4.36 4.17 2dlkA15 GLN 32 HB2 -0.87 0.14 0.24 -0.04 2.15 1.62 2dlkA15 GLN 32 HB3 -0.33 -0.01 0.02 -0.04 2.02 1.66 2dlkA15 GLN 32 HG2 0.30 -0.01 0.05 -0.04 2.40 2.69 2dlkA15 GLN 32 HG3 0.08 0.02 0.06 -0.04 2.39 2.50 2dlkA15 GLN 32 HE21 0.19 0.00 0.04 -0.04 6.97 7.16 2dlkA15 GLN 32 HE22 0.60 0.01 0.06 -0.04 7.69 8.32 2dlkA15 HIS 33 H -0.29 0.50 0.01 -0.55 8.41 8.09 2dlkA15 HIS 33 HA -0.04 0.12 0.56 -0.75 4.63 4.51 2dlkA15 HIS 33 HB2 -0.06 -0.01 0.11 -0.04 3.26 3.27 2dlkA15 HIS 33 HB3 0.08 0.01 0.17 -0.04 3.20 3.41 2dlkA15 HIS 33 HD2 0.14 -0.07 -0.02 -0.04 6.97 6.97 2dlkA15 HIS 33 HE1 -0.25 -0.00 -0.05 -0.04 7.75 7.41 2dlkA15 ILE 34 H 0.03 0.10 -1.35 -0.55 8.25 6.47 2dlkA15 ILE 34 HA 0.01 -0.00 0.24 -0.75 4.18 3.68 2dlkA15 ILE 34 HB -0.05 0.15 0.04 -0.04 1.89 1.98 2dlkA15 ILE 34 HG12 -0.17 -0.06 0.03 -0.04 1.49 1.24 2dlkA15 ILE 34 HG13 -0.15 -0.14 0.20 -0.04 1.21 1.08 2dlkA15 ILE 34 HG23 0.12 0.02 -0.16 -0.04 0.93 0.88 2dlkA15 ILE 34 HD13 -0.23 0.02 0.12 -0.04 0.88 0.74 2dlkA15 HIS 35 H -0.10 0.08 0.16 -0.55 8.41 8.00 2dlkA15 HIS 35 HA 0.01 -0.08 0.36 -0.75 4.63 4.16 2dlkA15 HIS 35 HB2 0.10 0.14 -0.41 -0.04 3.26 3.06 2dlkA15 HIS 35 HB3 0.09 0.10 0.19 -0.04 3.20 3.52 2dlkA15 HIS 35 HD2 -0.08 0.01 0.02 -0.04 6.97 6.87 2dlkA15 HIS 35 HE1 -0.02 -0.02 -0.00 -0.04 7.75 7.67 2dlkA15 GLN 36 H 0.06 -0.01 -0.04 -0.55 8.47 7.94 2dlkA15 GLN 36 HA 0.14 0.11 0.32 -0.75 4.36 4.18 2dlkA15 GLN 36 HB2 0.04 -0.13 0.10 -0.04 2.15 2.12 2dlkA15 GLN 36 HB3 0.08 -0.03 0.04 -0.04 2.02 2.07 2dlkA15 GLN 36 HG2 0.12 0.21 0.11 -0.04 2.40 2.80 2dlkA15 GLN 36 HG3 0.05 -0.08 0.11 -0.04 2.39 2.43 2dlkA15 GLN 36 HE21 0.12 0.10 0.06 -0.04 6.97 7.21 2dlkA15 GLN 36 HE22 0.05 -0.07 0.03 -0.04 7.69 7.65 2dlkA15 LYS 37 H 0.06 -0.16 -0.42 -0.55 8.42 7.35 2dlkA15 LYS 37 HA 0.01 -0.05 0.35 -0.75 4.32 3.88 2dlkA15 LYS 37 HB2 0.00 -0.10 0.15 -0.04 1.87 1.89 2dlkA15 LYS 37 HB3 0.01 -0.09 0.09 -0.04 1.79 1.76 2dlkA15 LYS 37 HG2 0.11 -0.12 -0.11 -0.04 1.46 1.30 2dlkA15 LYS 37 HG3 0.03 0.38 -0.16 -0.04 1.46 1.66 2dlkA15 LYS 37 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 2dlkA15 LYS 37 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2dlkA15 LYS 37 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 2dlkA15 LYS 37 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 2dlkA15 SER 38 H -0.01 -0.08 0.16 -0.55 8.46 7.99 2dlkA15 SER 38 HA 0.04 0.42 0.61 -0.75 4.49 4.81 2dlkA15 SER 38 HB2 0.02 0.09 0.00 -0.04 3.95 4.03 2dlkA15 SER 38 HB3 -0.03 -0.08 0.12 -0.04 3.93 3.90 2dlkA15 PHE 39 H 0.21 0.55 0.22 -0.55 8.34 8.77 2dlkA15 PHE 39 HA 0.01 0.17 0.93 -0.75 4.62 4.98 2dlkA15 PHE 39 HB2 0.04 0.03 -0.09 -0.04 3.15 3.08 2dlkA15 PHE 39 HB3 0.07 -0.05 -0.03 -0.04 3.06 3.01 2dlkA15 PHE 39 HD2 -0.02 0.16 -0.05 -0.04 7.28 7.33 2dlkA15 PHE 39 HE2 -0.13 0.02 0.02 -0.04 7.38 7.25 2dlkA15 PHE 39 HZ -0.11 -0.04 0.00 -0.04 7.32 7.14 2dlkA15 SER 40 H -0.13 0.17 0.15 -0.55 8.46 8.10 2dlkA15 SER 40 HA 0.21 0.22 1.00 -0.75 4.49 5.16 2dlkA15 SER 40 HB2 -0.00 -0.04 -0.08 -0.04 3.95 3.79 2dlkA15 SER 40 HB3 0.01 0.00 -0.04 -0.04 3.93 3.85 2dlkA15 CYS 41 H 0.22 0.44 0.25 -0.55 8.50 8.86 2dlkA15 CYS 41 HA 0.25 0.13 0.58 -0.75 4.58 4.79 2dlkA15 CYS 41 HB2 0.38 0.25 0.24 -0.04 2.97 3.79 2dlkA15 CYS 41 HB3 0.22 -0.12 0.18 -0.04 2.97 3.21 2dlkA15 PRO 42 HA 0.07 0.10 0.35 -0.51 4.44 4.45 2dlkA15 PRO 42 HB2 0.04 0.01 0.10 -0.04 2.28 2.38 2dlkA15 PRO 42 HB3 0.08 0.03 0.12 -0.04 2.02 2.22 2dlkA15 PRO 42 HG2 0.05 0.02 0.00 -0.04 2.03 2.06 2dlkA15 PRO 42 HG3 0.06 0.04 0.07 -0.04 2.03 2.16 2dlkA15 PRO 42 HD2 0.15 0.06 0.22 -0.04 3.68 4.07 2dlkA15 PRO 42 HD3 0.16 0.23 0.25 -0.04 3.65 4.26 2dlkA15 GLU 43 H 0.08 -0.02 -0.84 -0.55 8.60 7.27 2dlkA15 GLU 43 HA -0.03 0.23 0.81 -0.75 4.29 4.55 2dlkA15 GLU 43 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.06 2dlkA15 GLU 43 HB3 -0.11 -0.19 -0.01 -0.04 1.99 1.64 2dlkA15 GLU 43 HG2 -0.14 0.01 -0.14 -0.04 2.34 2.03 2dlkA15 GLU 43 HG3 -0.67 0.06 -0.01 -0.04 2.34 1.68 2dlkA15 PRO 44 HA 0.01 0.15 0.41 -0.51 4.44 4.50 2dlkA15 PRO 44 HB2 0.00 0.05 -0.01 -0.04 2.28 2.28 2dlkA15 PRO 44 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 2dlkA15 PRO 44 HG2 -0.01 -0.09 0.17 -0.04 2.03 2.05 2dlkA15 PRO 44 HG3 -0.01 0.09 0.11 -0.04 2.03 2.19 2dlkA15 PRO 44 HD2 -0.03 0.06 0.27 -0.04 3.68 3.94 2dlkA15 PRO 44 HD3 -0.01 0.31 0.26 -0.04 3.65 4.17 2dlkA15 ALA 45 H -0.01 0.11 0.02 -0.55 8.40 7.98 2dlkA15 ALA 45 HA 0.01 0.09 0.40 -0.75 4.34 4.08 2dlkA15 ALA 45 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2dlkA15 CYS 46 H 0.01 -0.07 -0.30 -0.55 8.50 7.58 2dlkA15 CYS 46 HA 0.11 0.12 0.36 -0.75 4.58 4.43 2dlkA15 CYS 46 HB2 0.21 0.03 -0.00 -0.04 2.97 3.17 2dlkA15 CYS 46 HB3 0.04 -0.14 0.03 -0.04 2.97 2.86 2dlkA15 GLY 47 H 0.07 0.29 -0.21 -0.55 8.43 8.03 2dlkA15 GLY 47 HA2 0.07 0.03 0.38 -0.51 4.01 3.99 2dlkA15 GLY 47 HA3 0.04 0.03 0.29 -0.51 4.01 3.86 2dlkA15 LYS 48 H 0.17 0.00 0.06 -0.55 8.42 8.09 2dlkA15 LYS 48 HA -0.06 0.27 0.98 -0.75 4.32 4.75 2dlkA15 LYS 48 HB2 0.22 -0.14 -0.02 -0.04 1.87 1.89 2dlkA15 LYS 48 HB3 -0.33 0.04 -0.03 -0.04 1.79 1.43 2dlkA15 LYS 48 HG2 -0.07 0.08 0.03 -0.04 1.46 1.46 2dlkA15 LYS 48 HG3 0.10 0.18 -0.34 -0.04 1.46 1.36 2dlkA15 LYS 48 HD2 0.16 -0.10 -0.07 -0.04 1.69 1.63 2dlkA15 LYS 48 HD3 -0.16 -0.05 -0.02 -0.04 1.68 1.42 2dlkA15 LYS 48 HE2 0.09 -0.05 0.01 -0.04 2.99 3.01 2dlkA15 LYS 48 HE3 0.03 0.23 0.09 -0.04 2.99 3.30 2dlkA15 SER 49 H -0.24 0.20 0.18 -0.55 8.46 8.05 2dlkA15 SER 49 HA 0.12 0.28 1.04 -0.75 4.49 5.17 2dlkA15 SER 49 HB2 -0.03 -0.01 0.02 -0.04 3.95 3.89 2dlkA15 SER 49 HB3 -0.03 -0.00 -0.03 -0.04 3.93 3.82 2dlkA15 PHE 50 H 0.19 0.54 0.26 -0.55 8.34 8.78 2dlkA15 PHE 50 HA -0.05 0.07 0.74 -0.75 4.62 4.63 2dlkA15 PHE 50 HB2 0.09 0.03 0.03 -0.04 3.15 3.26 2dlkA15 PHE 50 HB3 0.06 -0.07 0.01 -0.04 3.06 3.02 2dlkA15 PHE 50 HD2 0.09 -0.01 -0.27 -0.04 7.28 7.04 2dlkA15 PHE 50 HE2 -0.08 -0.00 -0.17 -0.04 7.38 7.08 2dlkA15 PHE 50 HZ -1.53 0.01 -0.10 -0.04 7.32 5.66 2dlkA15 ASN 51 H -0.04 0.16 0.13 -0.55 8.53 8.23 2dlkA15 ASN 51 HA -0.15 0.04 0.41 -0.75 4.76 4.31 2dlkA15 ASN 51 HB2 -0.26 -0.08 0.15 -0.04 2.88 2.66 2dlkA15 ASN 51 HB3 -0.55 0.05 0.05 -0.04 2.79 2.31 2dlkA15 ASN 51 HD21 -0.02 -0.00 0.05 -0.04 7.03 7.01 2dlkA15 ASN 51 HD22 -0.07 0.03 0.04 -0.04 7.74 7.70 2dlkA15 PHE 52 H 0.16 0.01 -0.07 -0.55 8.34 7.88 2dlkA15 PHE 52 HA 0.11 0.38 0.88 -0.75 4.62 5.24 2dlkA15 PHE 52 HB2 0.11 -0.08 0.00 -0.04 3.15 3.14 2dlkA15 PHE 52 HB3 0.07 -0.03 0.07 -0.04 3.06 3.12 2dlkA15 PHE 52 HD2 0.05 0.00 0.02 -0.04 7.28 7.31 2dlkA15 PHE 52 HE2 0.17 0.02 -0.01 -0.04 7.38 7.52 2dlkA15 PHE 52 HZ 0.11 0.01 -0.02 -0.04 7.32 7.38 2dlkA15 LYS 53 H 0.23 0.30 0.16 -0.55 8.42 8.56 2dlkA15 LYS 53 HA 0.03 0.13 0.52 -0.75 4.32 4.25 2dlkA15 LYS 53 HB2 0.18 0.23 0.09 -0.04 1.87 2.32 2dlkA15 LYS 53 HB3 0.07 -0.02 0.16 -0.04 1.79 1.96 2dlkA15 LYS 53 HG2 -0.24 -0.12 -0.23 -0.04 1.46 0.83 2dlkA15 LYS 53 HG3 -0.54 0.03 -0.00 -0.04 1.46 0.90 2dlkA15 LYS 53 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 2dlkA15 LYS 53 HD3 -0.12 -0.05 -0.06 -0.04 1.68 1.41 2dlkA15 LYS 53 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.98 2dlkA15 LYS 53 HE3 0.14 -0.05 -0.03 -0.04 2.99 3.01 2dlkA15 LYS 54 H 0.08 0.19 0.04 -0.55 8.42 8.18 2dlkA15 LYS 54 HA -0.06 0.08 0.32 -0.75 4.32 3.91 2dlkA15 LYS 54 HB2 -0.04 0.04 0.06 -0.04 1.87 1.89 2dlkA15 LYS 54 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 2dlkA15 LYS 54 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2dlkA15 LYS 54 HG3 0.06 -0.00 -0.27 -0.04 1.46 1.21 2dlkA15 LYS 54 HD2 -0.10 0.00 -0.09 -0.04 1.69 1.46 2dlkA15 LYS 54 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.51 2dlkA15 LYS 54 HE2 -0.08 0.04 -0.05 -0.04 2.99 2.87 2dlkA15 LYS 54 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 2dlkA15 HIS 55 H 0.17 0.03 -1.13 -0.55 8.41 6.93 2dlkA15 HIS 55 HA -0.03 0.11 0.50 -0.75 4.63 4.45 2dlkA15 HIS 55 HB2 0.18 -0.09 -0.04 -0.04 3.26 3.27 2dlkA15 HIS 55 HB3 0.16 0.13 -0.05 -0.04 3.20 3.40 2dlkA15 HIS 55 HD2 0.07 -0.01 -0.04 -0.04 6.97 6.95 2dlkA15 HIS 55 HE1 0.15 0.04 -0.04 -0.04 7.75 7.86 2dlkA15 LEU 56 H -0.09 0.39 -0.01 -0.55 8.37 8.11 2dlkA15 LEU 56 HA -1.15 0.06 0.34 -0.75 4.35 2.85 2dlkA15 LEU 56 HB2 -0.28 0.04 0.03 -0.04 1.64 1.39 2dlkA15 LEU 56 HB3 -0.31 0.15 0.18 -0.04 1.64 1.62 2dlkA15 LEU 56 HG -0.25 -0.06 -0.36 -0.04 1.64 0.93 2dlkA15 LEU 56 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.73 2dlkA15 LEU 56 HD23 -0.42 0.00 -0.10 -0.04 0.89 0.34 2dlkA15 LYS 57 H -0.21 0.37 -0.33 -0.55 8.42 7.70 2dlkA15 LYS 57 HA -0.18 0.04 0.36 -0.75 4.32 3.79 2dlkA15 LYS 57 HB2 -0.15 0.00 0.04 -0.04 1.87 1.72 2dlkA15 LYS 57 HB3 -0.14 0.16 0.05 -0.04 1.79 1.82 2dlkA15 LYS 57 HG2 -0.13 -0.00 -0.31 -0.04 1.46 0.98 2dlkA15 LYS 57 HG3 -0.11 -0.02 -0.02 -0.04 1.46 1.27 2dlkA15 LYS 57 HD2 -0.09 -0.00 -0.01 -0.04 1.69 1.54 2dlkA15 LYS 57 HD3 -0.11 0.02 -0.06 -0.04 1.68 1.50 2dlkA15 LYS 57 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.80 2dlkA15 LYS 57 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 2dlkA15 GLU 58 H -0.20 0.30 -0.28 -0.55 8.60 7.87 2dlkA15 GLU 58 HA -0.20 0.03 0.37 -0.75 4.29 3.74 2dlkA15 GLU 58 HB2 -0.29 0.15 0.06 -0.04 2.09 1.97 2dlkA15 GLU 58 HB3 -0.20 -0.03 0.09 -0.04 1.99 1.80 2dlkA15 GLU 58 HG2 -0.19 0.11 0.12 -0.04 2.34 2.34 2dlkA15 GLU 58 HG3 -0.22 -0.03 0.05 -0.04 2.34 2.09 2dlkA15 HIS 59 H -0.19 0.25 -0.78 -0.55 8.41 7.14 2dlkA15 HIS 59 HA -0.14 0.14 0.73 -0.75 4.63 4.60 2dlkA15 HIS 59 HB2 -0.13 -0.01 -0.00 -0.04 3.26 3.08 2dlkA15 HIS 59 HB3 -0.61 0.12 0.15 -0.04 3.20 2.82 2dlkA15 HIS 59 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.80 2dlkA15 HIS 59 HE1 0.06 0.05 -0.06 -0.04 7.75 7.75 2dlkA15 MET 60 H -0.18 0.62 0.12 -0.55 8.47 8.48 2dlkA15 MET 60 HA -0.14 -0.00 0.36 -0.75 4.52 3.99 2dlkA15 MET 60 HB2 -0.12 0.14 0.16 -0.04 2.15 2.30 2dlkA15 MET 60 HB3 -0.05 -0.05 0.03 -0.04 2.03 1.93 2dlkA15 MET 60 HG2 -0.07 0.09 0.03 -0.04 2.63 2.64 2dlkA15 MET 60 HG3 -0.11 -0.05 -0.05 -0.04 2.56 2.30 2dlkA15 MET 60 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2dlkA15 LYS 61 H -0.19 0.25 -0.65 -0.55 8.42 7.27 2dlkA15 LYS 61 HA -0.08 0.03 0.45 -0.75 4.32 3.97 2dlkA15 LYS 61 HB2 -0.12 -0.06 0.05 -0.04 1.87 1.70 2dlkA15 LYS 61 HB3 -0.17 0.01 0.02 -0.04 1.79 1.62 2dlkA15 LYS 61 HG2 -0.20 0.30 -0.07 -0.04 1.46 1.45 2dlkA15 LYS 61 HG3 -0.14 0.07 -0.36 -0.04 1.46 0.99 2dlkA15 LYS 61 HD2 -0.38 0.01 0.01 -0.04 1.69 1.29 2dlkA15 LYS 61 HD3 -0.54 -0.07 -0.04 -0.04 1.68 0.99 2dlkA15 LYS 61 HE2 -0.31 -0.05 -0.02 -0.04 2.99 2.56 2dlkA15 LYS 61 HE3 -0.27 0.03 0.06 -0.04 2.99 2.77 2dlkA15 LEU 62 H -0.31 0.46 -0.30 -0.55 8.37 7.68 2dlkA15 LEU 62 HA -0.10 0.12 0.43 -0.75 4.35 4.05 2dlkA15 LEU 62 HB2 -0.62 0.20 0.16 -0.04 1.64 1.34 2dlkA15 LEU 62 HB3 -0.17 -0.04 0.09 -0.04 1.64 1.47 2dlkA15 LEU 62 HG 0.04 -0.09 0.12 -0.04 1.64 1.66 2dlkA15 LEU 62 HD13 0.03 -0.01 0.04 -0.04 0.93 0.95 2dlkA15 LEU 62 HD23 -0.11 -0.04 0.11 -0.04 0.89 0.80 2dlkA15 HIS 63 H -0.30 0.23 -0.61 -0.55 8.41 7.19 2dlkA15 HIS 63 HA -0.03 0.10 0.53 -0.75 4.63 4.47 2dlkA15 HIS 63 HB2 -0.07 0.15 0.06 -0.04 3.26 3.36 2dlkA15 HIS 63 HB3 -0.03 -0.09 0.13 -0.04 3.20 3.17 2dlkA15 HIS 63 HD2 -0.13 0.00 0.04 -0.04 6.97 6.84 2dlkA15 HIS 63 HE1 0.10 0.00 -0.07 -0.04 7.75 7.74 2dlkA15 SER 64 H -0.01 0.47 -0.59 -0.55 8.46 7.79 2dlkA15 SER 64 HA 0.03 -0.01 0.57 -0.75 4.49 4.33 2dlkA15 SER 64 HB2 0.03 -0.26 0.15 -0.04 3.95 3.83 2dlkA15 SER 64 HB3 0.01 -0.02 0.16 -0.04 3.93 4.03 2dlkA15 ASP 65 H 0.03 0.04 0.15 -0.55 8.40 8.07 2dlkA15 ASP 65 HA 0.03 0.32 0.84 -0.75 4.63 5.06 2dlkA15 ASP 65 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 2dlkA15 ASP 65 HB3 0.02 -0.02 0.15 -0.04 2.70 2.81 2dlkA15 THR 66 H 0.03 0.02 -0.11 -0.55 8.28 7.68 2dlkA15 THR 66 HA 0.01 0.03 0.49 -0.75 4.39 4.17 2dlkA15 THR 66 HB 0.01 -0.13 0.09 -0.04 4.32 4.25 2dlkA15 THR 66 HG23 0.03 -0.02 0.04 -0.04 1.22 1.23 2dlkA15 ARG 67 H -0.01 0.02 0.15 -0.55 8.46 8.07 2dlkA15 ARG 67 HA -0.00 0.17 0.41 -0.75 4.34 4.16 2dlkA15 ARG 67 HB2 -0.01 0.02 0.13 -0.04 1.90 1.99 2dlkA15 ARG 67 HB3 -0.03 -0.10 0.12 -0.04 1.80 1.74 2dlkA15 ARG 67 HG2 -0.03 -0.02 -0.13 -0.04 1.67 1.45 2dlkA15 ARG 67 HG3 -0.02 0.04 0.02 -0.04 1.67 1.67 2dlkA15 ARG 67 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.16 2dlkA15 ARG 67 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2dlkA15 ASP 68 H -0.05 -0.04 -0.03 -0.55 8.40 7.72 2dlkA15 ASP 68 HA -0.14 -0.03 0.35 -0.75 4.63 4.06 2dlkA15 ASP 68 HB2 -0.17 -0.03 0.10 -0.04 2.71 2.57 2dlkA15 ASP 68 HB3 -0.27 0.06 -0.07 -0.04 2.70 2.38 2dlkA15 TYR 69 H -0.23 0.02 0.15 -0.55 8.29 7.68 2dlkA15 TYR 69 HA 0.00 -0.09 0.33 -0.75 4.56 4.05 2dlkA15 TYR 69 HB2 -0.01 0.31 -0.05 -0.04 3.06 3.26 2dlkA15 TYR 69 HB3 -0.01 0.05 0.15 -0.04 2.98 3.13 2dlkA15 TYR 69 HD2 -0.01 0.03 -0.07 -0.04 7.15 7.05 2dlkA15 TYR 69 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.76 2dlkA15 ILE 70 H 0.04 -0.14 0.00 -0.55 8.25 7.60 2dlkA15 ILE 70 HA 0.06 0.33 0.74 -0.75 4.18 4.57 2dlkA15 ILE 70 HB 0.01 0.38 0.02 -0.04 1.89 2.26 2dlkA15 ILE 70 HG12 -0.01 -0.10 -0.06 -0.04 1.49 1.28 2dlkA15 ILE 70 HG13 -0.00 0.00 -0.09 -0.04 1.21 1.08 2dlkA15 ILE 70 HG23 -0.00 -0.12 0.01 -0.04 0.93 0.77 2dlkA15 ILE 70 HD13 0.01 0.02 0.00 -0.04 0.88 0.87 2dlkA15 CYS 71 H 0.04 -0.11 0.06 -0.55 8.50 7.95 2dlkA15 CYS 71 HA 0.02 0.06 0.32 -0.75 4.58 4.23 2dlkA15 CYS 71 HB2 0.06 -0.11 0.14 -0.04 2.97 3.02 2dlkA15 CYS 71 HB3 0.06 0.04 -0.02 -0.04 2.97 3.02 2dlkA15 GLU 72 H 0.11 -0.06 -0.20 -0.55 8.60 7.90 2dlkA15 GLU 72 HA 0.16 -0.02 0.39 -0.75 4.29 4.06 2dlkA15 GLU 72 HB2 0.08 -0.09 0.05 -0.04 2.09 2.09 2dlkA15 GLU 72 HB3 0.08 0.07 0.02 -0.04 1.99 2.11 2dlkA15 GLU 72 HG2 0.06 0.06 -0.26 -0.04 2.34 2.15 2dlkA15 GLU 72 HG3 0.05 -0.04 -0.03 -0.04 2.34 2.28 2dlkA15 PHE 73 H 0.30 0.13 0.25 -0.55 8.34 8.46 2dlkA15 PHE 73 HA 0.03 0.16 0.79 -0.75 4.62 4.85 2dlkA15 PHE 73 HB2 0.03 0.00 0.04 -0.04 3.15 3.18 2dlkA15 PHE 73 HB3 0.03 0.23 -0.18 -0.04 3.06 3.09 2dlkA15 PHE 73 HD2 0.02 0.06 0.02 -0.04 7.28 7.35 2dlkA15 PHE 73 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.30 2dlkA15 PHE 73 HZ 0.02 -0.05 -0.01 -0.04 7.32 7.24 2dlkA15 SER 74 H 0.03 0.25 0.12 -0.55 8.46 8.31 2dlkA15 SER 74 HA -0.32 0.12 0.97 -0.75 4.49 4.51 2dlkA15 SER 74 HB2 -0.05 0.00 0.04 -0.04 3.95 3.90 2dlkA15 SER 74 HB3 -0.01 -0.03 -0.06 -0.04 3.93 3.78 2dlkA15 GLY 75 H -0.20 0.08 0.12 -0.55 8.43 7.88 2dlkA15 GLY 75 HA2 -0.02 0.07 0.33 -0.51 4.01 3.88 2dlkA15 GLY 75 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.75 2dlkA15 PRO 76 HA 0.07 0.10 0.46 -0.51 4.44 4.56 2dlkA15 PRO 76 HB2 0.06 -0.02 0.14 -0.04 2.28 2.42 2dlkA15 PRO 76 HB3 0.08 0.06 0.13 -0.04 2.02 2.26 2dlkA15 PRO 76 HG2 0.06 -0.02 0.16 -0.04 2.03 2.19 2dlkA15 PRO 76 HG3 0.09 0.02 0.10 -0.04 2.03 2.20 2dlkA15 PRO 76 HD2 0.07 0.00 0.16 -0.04 3.68 3.87 2dlkA15 PRO 76 HD3 0.12 0.18 0.12 -0.04 3.65 4.03 2dlkA15 SER 77 H 0.04 0.35 0.30 -0.55 8.46 8.60 2dlkA15 SER 77 HA 0.02 0.07 0.96 -0.75 4.49 4.79 2dlkA15 SER 77 HB2 -0.00 -0.04 -0.06 -0.04 3.95 3.80 2dlkA15 SER 77 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 2dlkA15 SER 78 H 0.02 0.05 0.14 -0.55 8.46 8.12 2dlkA15 SER 78 HA 0.04 0.35 0.79 -0.75 4.49 4.91 2dlkA15 SER 78 HB2 0.03 0.06 0.16 -0.04 3.95 4.16 2dlkA15 SER 78 HB3 0.04 -0.05 0.01 -0.04 3.93 3.89 2dlkA15 GLY 79 H 0.02 0.25 0.10 -0.55 8.43 8.25 2dlkA15 GLY 79 HA2 0.01 -0.01 0.20 -0.51 4.01 3.70 2dlkA15 GLY 79 HA3 0.00 0.14 0.62 -0.51 4.01 4.27