============================================================================= 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 -9.652 3.605 -2.151 -99.200 -91.000 PHE 19 1.000 -21.554 1.249 1.112 -99.200 -91.000 TYR 24 0.840 -28.194 4.694 1.402 -99.200 -91.000 HIS 27 0.900 -24.247 10.849 -0.269 -99.200 -91.000 HIS 28 0.900 -18.162 4.345 1.329 -99.200 -91.000 TYR 31 0.840 -21.585 13.115 1.358 -99.200 -91.000 HIS 33 0.900 -13.286 5.211 -0.658 -99.200 -91.000 HIS 35 0.900 -9.046 15.132 -5.539 -99.200 -91.000 PHE 39 1.000 4.014 14.335 -0.624 -99.200 -91.000 PHE 50 1.000 -0.208 6.258 -2.127 -99.200 -91.000 PHE 52 1.000 -1.616 8.205 7.994 -99.200 -91.000 HIS 55 0.900 0.722 3.681 4.373 -99.200 -91.000 HIS 59 0.900 2.460 4.884 -5.537 -99.200 -91.000 HIS 63 0.900 5.316 4.954 -9.544 -99.200 -91.000 TYR 69 0.840 16.652 -15.189 -15.199 -99.200 -91.000 PHE 73 1.000 12.211 -26.992 -5.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA7 GLY 1 HA2 -0.03 -0.07 0.17 -0.51 4.01 3.57 2dlkA7 GLY 1 HA3 -0.04 -0.10 0.14 -0.51 4.01 3.50 2dlkA7 SER 2 H -0.02 0.02 0.09 -0.55 8.46 8.00 2dlkA7 SER 2 HA -0.02 0.06 0.38 -0.75 4.49 4.16 2dlkA7 SER 2 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 2dlkA7 SER 2 HB3 -0.01 -0.11 0.16 -0.04 3.93 3.92 2dlkA7 SER 3 H -0.02 -0.06 -0.07 -0.55 8.46 7.77 2dlkA7 SER 3 HA -0.01 0.05 0.41 -0.75 4.49 4.18 2dlkA7 SER 3 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 2dlkA7 SER 3 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.91 2dlkA7 GLY 4 H -0.02 0.09 0.18 -0.55 8.43 8.14 2dlkA7 GLY 4 HA2 -0.03 0.27 0.90 -0.51 4.01 4.65 2dlkA7 GLY 4 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 2dlkA7 SER 5 H -0.02 0.35 0.14 -0.55 8.46 8.37 2dlkA7 SER 5 HA -0.01 0.11 0.52 -0.75 4.49 4.35 2dlkA7 SER 5 HB2 -0.01 0.08 -0.41 -0.04 3.95 3.57 2dlkA7 SER 5 HB3 -0.01 -0.08 -0.10 -0.04 3.93 3.70 2dlkA7 SER 6 H -0.01 0.13 0.12 -0.55 8.46 8.16 2dlkA7 SER 6 HA -0.01 0.05 0.36 -0.75 4.49 4.14 2dlkA7 SER 6 HB2 0.00 -0.09 0.12 -0.04 3.95 3.95 2dlkA7 SER 6 HB3 0.00 0.13 0.04 -0.04 3.93 4.06 2dlkA7 GLY 7 H -0.00 -0.11 -0.37 -0.55 8.43 7.41 2dlkA7 GLY 7 HA2 0.01 -0.08 0.13 -0.51 4.01 3.56 2dlkA7 GLY 7 HA3 -0.02 0.12 0.15 -0.51 4.01 3.75 2dlkA7 MET 8 H 0.06 0.46 -0.08 -0.55 8.47 8.36 2dlkA7 MET 8 HA 0.05 0.23 0.91 -0.75 4.52 4.95 2dlkA7 MET 8 HB2 0.13 0.17 0.20 -0.04 2.15 2.60 2dlkA7 MET 8 HB3 0.10 0.02 0.03 -0.04 2.03 2.14 2dlkA7 MET 8 HG2 0.05 -0.06 -0.19 -0.04 2.63 2.39 2dlkA7 MET 8 HG3 0.06 -0.08 0.01 -0.04 2.56 2.51 2dlkA7 MET 8 HE3 0.04 -0.03 0.01 -0.04 2.10 2.09 2dlkA7 PRO 9 HA 0.02 0.14 0.52 -0.51 4.44 4.62 2dlkA7 PRO 9 HB2 0.04 0.07 -0.12 -0.04 2.28 2.23 2dlkA7 PRO 9 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 2dlkA7 PRO 9 HG2 0.04 -0.01 -0.00 -0.04 2.03 2.01 2dlkA7 PRO 9 HG3 0.02 0.05 0.02 -0.04 2.03 2.08 2dlkA7 PRO 9 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 2dlkA7 PRO 9 HD3 0.02 0.34 0.11 -0.04 3.65 4.08 2dlkA7 CYS 10 H 0.10 0.44 0.30 -0.55 8.50 8.79 2dlkA7 CYS 10 HA 0.19 0.02 0.60 -0.75 4.58 4.63 2dlkA7 CYS 10 HB2 0.30 0.07 0.14 -0.04 2.97 3.43 2dlkA7 CYS 10 HB3 0.22 -0.08 0.20 -0.04 2.97 3.27 2dlkA7 ASP 11 H 0.08 0.15 0.17 -0.55 8.40 8.26 2dlkA7 ASP 11 HA 0.04 0.06 0.27 -0.75 4.63 4.24 2dlkA7 ASP 11 HB2 0.02 0.02 0.12 -0.04 2.71 2.82 2dlkA7 ASP 11 HB3 0.00 -0.06 0.10 -0.04 2.70 2.70 2dlkA7 PHE 12 H 0.12 -0.06 -0.32 -0.55 8.34 7.52 2dlkA7 PHE 12 HA -0.02 0.08 0.40 -0.75 4.62 4.32 2dlkA7 PHE 12 HB2 -0.40 -0.06 0.08 -0.04 3.15 2.73 2dlkA7 PHE 12 HB3 0.07 -0.07 0.01 -0.04 3.06 3.03 2dlkA7 PHE 12 HD2 -0.10 0.12 -0.02 -0.04 7.28 7.23 2dlkA7 PHE 12 HE2 0.11 0.01 0.03 -0.04 7.38 7.49 2dlkA7 PHE 12 HZ 0.05 -0.02 0.02 -0.04 7.32 7.33 2dlkA7 PRO 13 HA 0.14 0.09 0.47 -0.51 4.44 4.63 2dlkA7 PRO 13 HB2 0.12 0.01 0.01 -0.04 2.28 2.38 2dlkA7 PRO 13 HB3 0.06 0.06 0.15 -0.04 2.02 2.24 2dlkA7 PRO 13 HG2 0.12 -0.00 0.10 -0.04 2.03 2.21 2dlkA7 PRO 13 HG3 -0.05 0.06 0.10 -0.04 2.03 2.10 2dlkA7 PRO 13 HD2 -0.60 0.04 0.25 -0.04 3.68 3.33 2dlkA7 PRO 13 HD3 -0.15 0.23 0.25 -0.04 3.65 3.94 2dlkA7 GLY 14 H 0.12 0.16 0.11 -0.55 8.43 8.28 2dlkA7 GLY 14 HA2 0.10 0.02 0.37 -0.51 4.01 3.98 2dlkA7 GLY 14 HA3 0.15 0.12 0.47 -0.51 4.01 4.24 2dlkA7 CYS 15 H 0.23 0.54 -0.84 -0.55 8.50 7.89 2dlkA7 CYS 15 HA 0.08 0.02 0.27 -0.75 4.58 4.19 2dlkA7 CYS 15 HB2 0.25 0.02 -0.01 -0.04 2.97 3.19 2dlkA7 CYS 15 HB3 0.26 0.15 0.03 -0.04 2.97 3.38 2dlkA7 GLY 16 H 0.12 0.15 -0.25 -0.55 8.43 7.91 2dlkA7 GLY 16 HA2 0.04 -0.02 0.24 -0.51 4.01 3.76 2dlkA7 GLY 16 HA3 0.03 0.14 0.43 -0.51 4.01 4.10 2dlkA7 ARG 17 H 0.07 0.07 -0.00 -0.55 8.46 8.04 2dlkA7 ARG 17 HA -0.22 0.24 0.93 -0.75 4.34 4.53 2dlkA7 ARG 17 HB2 0.10 -0.08 0.02 -0.04 1.90 1.90 2dlkA7 ARG 17 HB3 -0.33 0.01 -0.10 -0.04 1.80 1.34 2dlkA7 ARG 17 HG2 0.02 0.17 -0.38 -0.04 1.67 1.44 2dlkA7 ARG 17 HG3 0.15 -0.03 -0.12 -0.04 1.67 1.64 2dlkA7 ARG 17 HD2 0.04 -0.05 -0.04 -0.04 3.22 3.13 2dlkA7 ARG 17 HD3 -0.30 -0.00 0.03 -0.04 3.22 2.90 2dlkA7 ILE 18 H -0.58 0.26 0.13 -0.55 8.25 7.51 2dlkA7 ILE 18 HA -0.17 0.30 0.82 -0.75 4.18 4.38 2dlkA7 ILE 18 HB -0.21 0.01 -0.03 -0.04 1.89 1.62 2dlkA7 ILE 18 HG12 -0.05 -0.00 -0.25 -0.04 1.49 1.14 2dlkA7 ILE 18 HG13 -0.11 -0.09 -0.57 -0.04 1.21 0.40 2dlkA7 ILE 18 HG23 -0.07 0.02 -0.35 -0.04 0.93 0.49 2dlkA7 ILE 18 HD13 -0.06 0.03 -0.12 -0.04 0.88 0.69 2dlkA7 PHE 19 H 0.10 0.75 0.15 -0.55 8.34 8.78 2dlkA7 PHE 19 HA -0.06 0.16 0.82 -0.75 4.62 4.79 2dlkA7 PHE 19 HB2 0.03 -0.01 -0.06 -0.04 3.15 3.08 2dlkA7 PHE 19 HB3 0.00 -0.05 -0.01 -0.04 3.06 2.96 2dlkA7 PHE 19 HD2 -0.00 0.10 -0.12 -0.04 7.28 7.21 2dlkA7 PHE 19 HE2 -0.16 0.02 -0.17 -0.04 7.38 7.04 2dlkA7 PHE 19 HZ -1.14 0.02 -0.11 -0.04 7.32 6.04 2dlkA7 SER 20 H 0.01 0.24 0.10 -0.55 8.46 8.27 2dlkA7 SER 20 HA 0.02 -0.01 0.45 -0.75 4.49 4.20 2dlkA7 SER 20 HB2 -0.04 -0.00 0.16 -0.04 3.95 4.03 2dlkA7 SER 20 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 2dlkA7 ASN 21 H 0.02 0.10 0.00 -0.55 8.53 8.10 2dlkA7 ASN 21 HA 0.06 0.14 0.63 -0.75 4.76 4.83 2dlkA7 ASN 21 HB2 0.18 -0.04 0.12 -0.04 2.88 3.09 2dlkA7 ASN 21 HB3 0.12 -0.00 0.05 -0.04 2.79 2.91 2dlkA7 ASN 21 HD21 -0.09 -0.01 0.04 -0.04 7.03 6.94 2dlkA7 ASN 21 HD22 -0.05 0.07 0.02 -0.04 7.74 7.74 2dlkA7 ARG 22 H 0.06 0.25 0.19 -0.55 8.46 8.41 2dlkA7 ARG 22 HA 0.07 0.14 0.33 -0.75 4.34 4.12 2dlkA7 ARG 22 HB2 0.04 0.09 0.17 -0.04 1.90 2.16 2dlkA7 ARG 22 HB3 0.04 -0.04 0.09 -0.04 1.80 1.85 2dlkA7 ARG 22 HG2 0.04 0.01 0.05 -0.04 1.67 1.73 2dlkA7 ARG 22 HG3 0.03 0.06 0.02 -0.04 1.67 1.74 2dlkA7 ARG 22 HD2 0.02 0.01 -0.12 -0.04 3.22 3.09 2dlkA7 ARG 22 HD3 0.02 -0.12 -0.30 -0.04 3.22 2.77 2dlkA7 GLN 23 H 0.06 0.10 -0.19 -0.55 8.47 7.89 2dlkA7 GLN 23 HA 0.00 0.07 0.31 -0.75 4.36 3.98 2dlkA7 GLN 23 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 2dlkA7 GLN 23 HB3 0.04 0.02 -0.04 -0.04 2.02 1.99 2dlkA7 GLN 23 HG2 -0.07 0.04 -0.03 -0.04 2.40 2.29 2dlkA7 GLN 23 HG3 -0.08 0.01 0.00 -0.04 2.39 2.28 2dlkA7 GLN 23 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2dlkA7 GLN 23 HE22 -0.00 0.03 0.01 -0.04 7.69 7.69 2dlkA7 TYR 24 H 0.24 0.18 -0.42 -0.55 8.29 7.74 2dlkA7 TYR 24 HA -0.09 0.04 0.40 -0.75 4.56 4.16 2dlkA7 TYR 24 HB2 0.02 0.15 0.12 -0.04 3.06 3.30 2dlkA7 TYR 24 HB3 -0.07 0.03 -0.06 -0.04 2.98 2.84 2dlkA7 TYR 24 HD2 0.01 -0.03 -0.00 -0.04 7.15 7.09 2dlkA7 TYR 24 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 2dlkA7 LEU 25 H -0.01 0.31 -0.10 -0.55 8.37 8.03 2dlkA7 LEU 25 HA -0.91 0.01 0.30 -0.75 4.35 3.00 2dlkA7 LEU 25 HB2 0.06 0.05 0.05 -0.04 1.64 1.76 2dlkA7 LEU 25 HB3 0.00 0.11 0.21 -0.04 1.64 1.92 2dlkA7 LEU 25 HG 0.01 -0.03 -0.33 -0.04 1.64 1.25 2dlkA7 LEU 25 HD13 0.18 0.00 -0.09 -0.04 0.93 0.98 2dlkA7 LEU 25 HD23 0.07 0.01 -0.03 -0.04 0.89 0.89 2dlkA7 ASN 26 H -0.03 0.50 -0.15 -0.55 8.53 8.30 2dlkA7 ASN 26 HA -0.00 0.02 0.37 -0.75 4.76 4.39 2dlkA7 ASN 26 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 2dlkA7 ASN 26 HB3 0.01 0.09 0.09 -0.04 2.79 2.94 2dlkA7 ASN 26 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.95 2dlkA7 ASN 26 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2dlkA7 HIS 27 H 0.02 0.48 -0.10 -0.55 8.41 8.27 2dlkA7 HIS 27 HA -0.05 0.00 0.36 -0.75 4.63 4.19 2dlkA7 HIS 27 HB2 -0.22 0.07 0.15 -0.04 3.26 3.23 2dlkA7 HIS 27 HB3 -0.28 0.07 0.09 -0.04 3.20 3.03 2dlkA7 HIS 27 HD2 -0.10 -0.01 0.00 -0.04 6.97 6.81 2dlkA7 HIS 27 HE1 -1.23 0.00 -0.04 -0.04 7.75 6.44 2dlkA7 HIS 28 H -0.04 0.73 -0.23 -0.55 8.41 8.33 2dlkA7 HIS 28 HA -0.03 -0.03 0.40 -0.75 4.63 4.22 2dlkA7 HIS 28 HB2 -0.30 -0.05 0.05 -0.04 3.26 2.92 2dlkA7 HIS 28 HB3 -0.53 0.24 0.19 -0.04 3.20 3.05 2dlkA7 HIS 28 HD2 0.10 0.03 -0.07 -0.04 6.97 6.99 2dlkA7 HIS 28 HE1 0.17 0.04 -0.06 -0.04 7.75 7.85 2dlkA7 LYS 29 H 0.00 0.55 -0.11 -0.55 8.42 8.32 2dlkA7 LYS 29 HA 0.01 -0.07 0.48 -0.75 4.32 3.98 2dlkA7 LYS 29 HB2 0.01 0.11 0.13 -0.04 1.87 2.08 2dlkA7 LYS 29 HB3 -0.00 0.00 0.01 -0.04 1.79 1.75 2dlkA7 LYS 29 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.34 2dlkA7 LYS 29 HG3 0.19 0.13 0.09 -0.04 1.46 1.82 2dlkA7 LYS 29 HD2 0.03 0.02 -0.15 -0.04 1.69 1.55 2dlkA7 LYS 29 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 2dlkA7 LYS 29 HE2 0.01 -0.06 0.03 -0.04 2.99 2.92 2dlkA7 LYS 29 HE3 0.10 -0.00 0.01 -0.04 2.99 3.06 2dlkA7 LYS 30 H -0.02 0.64 -0.07 -0.55 8.42 8.42 2dlkA7 LYS 30 HA 0.00 0.02 0.28 -0.75 4.32 3.87 2dlkA7 LYS 30 HB2 -0.00 0.03 0.04 -0.04 1.87 1.90 2dlkA7 LYS 30 HB3 0.01 0.04 0.00 -0.04 1.79 1.80 2dlkA7 LYS 30 HG2 -0.02 0.01 0.08 -0.04 1.46 1.49 2dlkA7 LYS 30 HG3 0.00 -0.03 0.01 -0.04 1.46 1.40 2dlkA7 LYS 30 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 2dlkA7 LYS 30 HD3 0.04 0.02 -0.06 -0.04 1.68 1.64 2dlkA7 LYS 30 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2dlkA7 LYS 30 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.94 2dlkA7 TYR 31 H 0.04 0.30 -0.59 -0.55 8.29 7.49 2dlkA7 TYR 31 HA -0.14 0.12 0.77 -0.75 4.56 4.56 2dlkA7 TYR 31 HB2 -0.17 0.13 0.18 -0.04 3.06 3.16 2dlkA7 TYR 31 HB3 -0.09 -0.03 0.01 -0.04 2.98 2.82 2dlkA7 TYR 31 HD2 -0.27 -0.02 -0.14 -0.04 7.15 6.67 2dlkA7 TYR 31 HE2 -0.17 -0.03 -0.04 -0.04 6.85 6.57 2dlkA7 GLN 32 H -0.05 0.48 0.24 -0.55 8.47 8.59 2dlkA7 GLN 32 HA -0.10 0.03 0.47 -0.75 4.36 4.00 2dlkA7 GLN 32 HB2 -0.56 0.17 0.21 -0.04 2.15 1.92 2dlkA7 GLN 32 HB3 -0.34 -0.03 0.01 -0.04 2.02 1.63 2dlkA7 GLN 32 HG2 0.06 -0.02 0.12 -0.04 2.40 2.52 2dlkA7 GLN 32 HG3 0.14 -0.03 0.04 -0.04 2.39 2.50 2dlkA7 GLN 32 HE21 -0.08 0.01 0.03 -0.04 6.97 6.88 2dlkA7 GLN 32 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 2dlkA7 HIS 33 H -0.15 0.17 0.11 -0.55 8.41 8.00 2dlkA7 HIS 33 HA -0.12 0.06 0.53 -0.75 4.63 4.34 2dlkA7 HIS 33 HB2 -0.07 -0.01 0.21 -0.04 3.26 3.35 2dlkA7 HIS 33 HB3 0.05 -0.05 0.17 -0.04 3.20 3.32 2dlkA7 HIS 33 HD2 -0.46 -0.01 -0.08 -0.04 6.97 6.38 2dlkA7 HIS 33 HE1 -1.12 0.01 -0.02 -0.04 7.75 6.57 2dlkA7 ILE 34 H -0.05 0.12 -1.41 -0.55 8.25 6.36 2dlkA7 ILE 34 HA 0.01 -0.03 0.26 -0.75 4.18 3.66 2dlkA7 ILE 34 HB -0.10 0.20 0.07 -0.04 1.89 2.01 2dlkA7 ILE 34 HG12 -0.12 -0.09 -0.01 -0.04 1.49 1.22 2dlkA7 ILE 34 HG13 -0.03 0.02 -0.21 -0.04 1.21 0.95 2dlkA7 ILE 34 HG23 -0.08 -0.05 -0.09 -0.04 0.93 0.67 2dlkA7 ILE 34 HD13 -0.07 -0.03 0.14 -0.04 0.88 0.88 2dlkA7 HIS 35 H 0.09 0.08 0.13 -0.55 8.41 8.16 2dlkA7 HIS 35 HA -0.01 0.10 0.56 -0.75 4.63 4.52 2dlkA7 HIS 35 HB2 -0.01 0.01 0.12 -0.04 3.26 3.33 2dlkA7 HIS 35 HB3 -0.03 -0.04 0.18 -0.04 3.20 3.27 2dlkA7 HIS 35 HD2 -0.01 0.04 -0.00 -0.04 6.97 6.96 2dlkA7 HIS 35 HE1 -0.02 -0.04 -0.06 -0.04 7.75 7.60 2dlkA7 GLN 36 H -0.01 0.25 0.18 -0.55 8.47 8.34 2dlkA7 GLN 36 HA -0.16 0.16 0.87 -0.75 4.36 4.48 2dlkA7 GLN 36 HB2 -0.07 0.11 -0.16 -0.04 2.15 1.99 2dlkA7 GLN 36 HB3 -0.07 0.04 -0.09 -0.04 2.02 1.86 2dlkA7 GLN 36 HG2 -0.07 0.01 -0.01 -0.04 2.40 2.30 2dlkA7 GLN 36 HG3 -0.08 -0.07 0.09 -0.04 2.39 2.29 2dlkA7 GLN 36 HE21 -0.08 0.04 -0.06 -0.04 6.97 6.82 2dlkA7 GLN 36 HE22 -0.08 -0.02 -0.01 -0.04 7.69 7.53 2dlkA7 LYS 37 H -0.11 0.10 0.11 -0.55 8.42 7.97 2dlkA7 LYS 37 HA -0.10 0.01 0.40 -0.75 4.32 3.88 2dlkA7 LYS 37 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 2dlkA7 LYS 37 HB3 -0.03 0.01 0.03 -0.04 1.79 1.75 2dlkA7 LYS 37 HG2 -0.09 -0.02 0.11 -0.04 1.46 1.42 2dlkA7 LYS 37 HG3 -0.05 0.00 0.07 -0.04 1.46 1.44 2dlkA7 LYS 37 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2dlkA7 LYS 37 HD3 -0.07 0.02 0.02 -0.04 1.68 1.61 2dlkA7 LYS 37 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.91 2dlkA7 LYS 37 HE3 -0.07 0.02 0.00 -0.04 2.99 2.90 2dlkA7 SER 38 H -0.02 0.20 0.26 -0.55 8.46 8.37 2dlkA7 SER 38 HA 0.04 0.10 0.67 -0.75 4.49 4.55 2dlkA7 SER 38 HB2 0.06 0.12 -0.10 -0.04 3.95 3.99 2dlkA7 SER 38 HB3 0.00 0.10 -0.34 -0.04 3.93 3.65 2dlkA7 PHE 39 H 0.23 0.31 0.22 -0.55 8.34 8.54 2dlkA7 PHE 39 HA 0.04 0.00 0.51 -0.75 4.62 4.42 2dlkA7 PHE 39 HB2 0.06 0.00 0.13 -0.04 3.15 3.30 2dlkA7 PHE 39 HB3 0.14 -0.04 0.10 -0.04 3.06 3.22 2dlkA7 PHE 39 HD2 0.07 -0.04 -0.02 -0.04 7.28 7.25 2dlkA7 PHE 39 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 2dlkA7 PHE 39 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.30 2dlkA7 SER 40 H -0.15 0.12 0.30 -0.55 8.46 8.18 2dlkA7 SER 40 HA -0.01 0.06 0.68 -0.75 4.49 4.47 2dlkA7 SER 40 HB2 -0.04 0.00 0.06 -0.04 3.95 3.93 2dlkA7 SER 40 HB3 -0.02 0.04 0.09 -0.04 3.93 4.01 2dlkA7 CYS 41 H 0.02 0.34 0.31 -0.55 8.50 8.62 2dlkA7 CYS 41 HA 0.03 0.13 0.58 -0.75 4.58 4.57 2dlkA7 CYS 41 HB2 0.30 0.20 0.19 -0.04 2.97 3.61 2dlkA7 CYS 41 HB3 0.10 -0.17 0.25 -0.04 2.97 3.11 2dlkA7 PRO 42 HA -0.08 0.08 0.38 -0.51 4.44 4.30 2dlkA7 PRO 42 HB2 -0.05 0.01 0.08 -0.04 2.28 2.28 2dlkA7 PRO 42 HB3 -0.09 0.01 0.12 -0.04 2.02 2.02 2dlkA7 PRO 42 HG2 -0.05 0.03 -0.02 -0.04 2.03 1.95 2dlkA7 PRO 42 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 2dlkA7 PRO 42 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2dlkA7 PRO 42 HD3 -0.19 0.30 0.28 -0.04 3.65 4.00 2dlkA7 GLU 43 H -0.10 -0.08 -0.85 -0.55 8.60 7.02 2dlkA7 GLU 43 HA -0.15 0.12 0.36 -0.75 4.29 3.86 2dlkA7 GLU 43 HB2 -0.25 -0.10 -0.03 -0.04 2.09 1.68 2dlkA7 GLU 43 HB3 -0.27 0.12 -0.08 -0.04 1.99 1.71 2dlkA7 GLU 43 HG2 -0.49 -0.07 -0.03 -0.04 2.34 1.70 2dlkA7 GLU 43 HG3 -2.35 0.04 -0.01 -0.04 2.34 -0.02 2dlkA7 PRO 44 HA -0.03 0.05 0.44 -0.51 4.44 4.39 2dlkA7 PRO 44 HB2 -0.01 0.04 0.08 -0.04 2.28 2.35 2dlkA7 PRO 44 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2dlkA7 PRO 44 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 2dlkA7 PRO 44 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 2dlkA7 PRO 44 HD2 -0.12 0.09 0.15 -0.04 3.68 3.76 2dlkA7 PRO 44 HD3 -0.07 0.15 0.17 -0.04 3.65 3.86 2dlkA7 ALA 45 H -0.02 0.23 0.25 -0.55 8.40 8.31 2dlkA7 ALA 45 HA -0.01 -0.02 0.30 -0.75 4.34 3.86 2dlkA7 ALA 45 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 2dlkA7 CYS 46 H -0.00 0.18 -0.33 -0.55 8.50 7.80 2dlkA7 CYS 46 HA 0.08 0.19 0.41 -0.75 4.58 4.51 2dlkA7 CYS 46 HB2 -0.01 0.01 -0.11 -0.04 2.97 2.82 2dlkA7 CYS 46 HB3 0.03 -0.04 0.06 -0.04 2.97 2.98 2dlkA7 GLY 47 H 0.02 0.04 0.03 -0.55 8.43 7.97 2dlkA7 GLY 47 HA2 -0.02 -0.03 0.28 -0.51 4.01 3.73 2dlkA7 GLY 47 HA3 -0.01 0.18 0.55 -0.51 4.01 4.23 2dlkA7 LYS 48 H 0.01 0.08 0.11 -0.55 8.42 8.06 2dlkA7 LYS 48 HA -0.16 0.12 0.62 -0.75 4.32 4.14 2dlkA7 LYS 48 HB2 0.16 -0.08 -0.16 -0.04 1.87 1.76 2dlkA7 LYS 48 HB3 -0.31 0.03 -0.06 -0.04 1.79 1.41 2dlkA7 LYS 48 HG2 -0.14 -0.01 0.13 -0.04 1.46 1.39 2dlkA7 LYS 48 HG3 0.01 0.24 -0.34 -0.04 1.46 1.33 2dlkA7 LYS 48 HD2 0.22 0.02 -0.10 -0.04 1.69 1.78 2dlkA7 LYS 48 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 2dlkA7 LYS 48 HE2 -0.03 0.05 0.01 -0.04 2.99 2.98 2dlkA7 LYS 48 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 2dlkA7 SER 49 H -0.37 0.22 0.15 -0.55 8.46 7.91 2dlkA7 SER 49 HA -0.04 0.22 0.97 -0.75 4.49 4.89 2dlkA7 SER 49 HB2 0.02 0.11 -0.23 -0.04 3.95 3.81 2dlkA7 SER 49 HB3 -0.03 -0.08 -0.17 -0.04 3.93 3.60 2dlkA7 PHE 50 H 0.18 0.57 0.18 -0.55 8.34 8.72 2dlkA7 PHE 50 HA 0.11 0.12 0.61 -0.75 4.62 4.70 2dlkA7 PHE 50 HB2 0.18 0.02 -0.07 -0.04 3.15 3.25 2dlkA7 PHE 50 HB3 0.19 -0.12 0.11 -0.04 3.06 3.20 2dlkA7 PHE 50 HD2 0.13 -0.01 -0.13 -0.04 7.28 7.22 2dlkA7 PHE 50 HE2 -0.18 0.01 -0.13 -0.04 7.38 7.05 2dlkA7 PHE 50 HZ -1.00 0.02 -0.08 -0.04 7.32 6.22 2dlkA7 ASN 51 H 0.20 0.13 0.16 -0.55 8.53 8.48 2dlkA7 ASN 51 HA -0.05 0.15 0.66 -0.75 4.76 4.77 2dlkA7 ASN 51 HB2 -0.15 -0.05 0.19 -0.04 2.88 2.84 2dlkA7 ASN 51 HB3 -0.57 0.02 0.02 -0.04 2.79 2.22 2dlkA7 ASN 51 HD21 -0.23 -0.04 0.03 -0.04 7.03 6.76 2dlkA7 ASN 51 HD22 -0.11 0.08 -0.00 -0.04 7.74 7.66 2dlkA7 PHE 52 H 0.12 0.06 0.11 -0.55 8.34 8.07 2dlkA7 PHE 52 HA -0.03 0.18 0.77 -0.75 4.62 4.78 2dlkA7 PHE 52 HB2 -0.30 -0.02 0.13 -0.04 3.15 2.91 2dlkA7 PHE 52 HB3 -0.14 -0.05 0.04 -0.04 3.06 2.87 2dlkA7 PHE 52 HD2 -0.13 -0.02 0.06 -0.04 7.28 7.14 2dlkA7 PHE 52 HE2 -0.05 0.04 0.01 -0.04 7.38 7.34 2dlkA7 PHE 52 HZ -0.04 0.05 -0.00 -0.04 7.32 7.28 2dlkA7 LYS 53 H 0.05 0.22 0.18 -0.55 8.42 8.32 2dlkA7 LYS 53 HA 0.06 0.14 0.38 -0.75 4.32 4.14 2dlkA7 LYS 53 HB2 -0.06 -0.06 0.16 -0.04 1.87 1.86 2dlkA7 LYS 53 HB3 -0.15 0.06 -0.01 -0.04 1.79 1.66 2dlkA7 LYS 53 HG2 -0.77 0.05 0.03 -0.04 1.46 0.74 2dlkA7 LYS 53 HG3 -0.20 0.02 0.11 -0.04 1.46 1.35 2dlkA7 LYS 53 HD2 -0.15 -0.03 0.06 -0.04 1.69 1.53 2dlkA7 LYS 53 HD3 -0.36 0.03 0.02 -0.04 1.68 1.33 2dlkA7 LYS 53 HE2 -0.15 0.01 0.07 -0.04 2.99 2.88 2dlkA7 LYS 53 HE3 -0.15 0.01 0.03 -0.04 2.99 2.84 2dlkA7 LYS 54 H 0.05 0.11 -0.02 -0.55 8.42 8.01 2dlkA7 LYS 54 HA 0.04 0.09 0.31 -0.75 4.32 4.00 2dlkA7 LYS 54 HB2 0.05 0.07 -0.00 -0.04 1.87 1.95 2dlkA7 LYS 54 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 2dlkA7 LYS 54 HG2 0.05 -0.18 -0.03 -0.04 1.46 1.25 2dlkA7 LYS 54 HG3 0.02 0.06 -0.11 -0.04 1.46 1.38 2dlkA7 LYS 54 HD2 -0.06 0.06 -0.01 -0.04 1.69 1.64 2dlkA7 LYS 54 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 2dlkA7 LYS 54 HE2 -0.37 0.04 0.00 -0.04 2.99 2.63 2dlkA7 LYS 54 HE3 -0.59 -0.07 -0.00 -0.04 2.99 2.29 2dlkA7 HIS 55 H 0.17 0.03 -0.72 -0.55 8.41 7.35 2dlkA7 HIS 55 HA -0.04 0.07 0.44 -0.75 4.63 4.35 2dlkA7 HIS 55 HB2 0.10 0.15 0.13 -0.04 3.26 3.60 2dlkA7 HIS 55 HB3 -0.15 0.05 -0.02 -0.04 3.20 3.04 2dlkA7 HIS 55 HD2 -0.02 -0.04 -0.12 -0.04 6.97 6.75 2dlkA7 HIS 55 HE1 0.07 0.04 0.00 -0.04 7.75 7.83 2dlkA7 LEU 56 H 0.03 0.34 0.05 -0.55 8.37 8.25 2dlkA7 LEU 56 HA -0.60 0.00 0.26 -0.75 4.35 3.26 2dlkA7 LEU 56 HB2 0.25 0.03 0.09 -0.04 1.64 1.96 2dlkA7 LEU 56 HB3 0.25 0.04 -0.06 -0.04 1.64 1.83 2dlkA7 LEU 56 HG 0.38 -0.03 -0.06 -0.04 1.64 1.89 2dlkA7 LEU 56 HD13 0.44 0.02 -0.19 -0.04 0.93 1.17 2dlkA7 LEU 56 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 2dlkA7 LYS 57 H 0.04 0.29 -1.07 -0.55 8.42 7.13 2dlkA7 LYS 57 HA 0.06 0.01 0.38 -0.75 4.32 4.02 2dlkA7 LYS 57 HB2 0.05 -0.06 0.02 -0.04 1.87 1.84 2dlkA7 LYS 57 HB3 0.03 0.25 0.18 -0.04 1.79 2.21 2dlkA7 LYS 57 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.29 2dlkA7 LYS 57 HG3 0.04 -0.03 0.03 -0.04 1.46 1.45 2dlkA7 LYS 57 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2dlkA7 LYS 57 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 2dlkA7 LYS 57 HE2 0.02 0.12 0.06 -0.04 2.99 3.15 2dlkA7 LYS 57 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2dlkA7 GLU 58 H -0.02 0.58 0.16 -0.55 8.60 8.78 2dlkA7 GLU 58 HA -0.01 0.03 0.50 -0.75 4.29 4.06 2dlkA7 GLU 58 HB2 -0.04 -0.02 0.10 -0.04 2.09 2.09 2dlkA7 GLU 58 HB3 -0.04 0.01 0.18 -0.04 1.99 2.10 2dlkA7 GLU 58 HG2 -0.12 0.17 0.05 -0.04 2.34 2.39 2dlkA7 GLU 58 HG3 -0.08 -0.02 -0.22 -0.04 2.34 1.97 2dlkA7 HIS 59 H -0.03 0.33 -0.44 -0.55 8.41 7.73 2dlkA7 HIS 59 HA -0.04 0.05 0.36 -0.75 4.63 4.24 2dlkA7 HIS 59 HB2 -0.41 -0.06 -0.03 -0.04 3.26 2.72 2dlkA7 HIS 59 HB3 -0.22 0.18 0.06 -0.04 3.20 3.17 2dlkA7 HIS 59 HD2 0.13 -0.01 0.03 -0.04 6.97 7.08 2dlkA7 HIS 59 HE1 0.43 -0.04 -0.08 -0.04 7.75 8.02 2dlkA7 MET 60 H 0.03 0.36 -0.46 -0.55 8.47 7.85 2dlkA7 MET 60 HA 0.11 0.07 0.63 -0.75 4.52 4.57 2dlkA7 MET 60 HB2 0.04 0.18 0.15 -0.04 2.15 2.47 2dlkA7 MET 60 HB3 0.04 -0.06 0.01 -0.04 2.03 1.98 2dlkA7 MET 60 HG2 0.07 -0.07 -0.05 -0.04 2.63 2.55 2dlkA7 MET 60 HG3 0.09 0.27 0.06 -0.04 2.56 2.95 2dlkA7 MET 60 HE3 -0.04 -0.02 -0.05 -0.04 2.10 1.95 2dlkA7 LYS 61 H 0.00 0.29 -0.07 -0.55 8.42 8.08 2dlkA7 LYS 61 HA 0.00 -0.01 0.32 -0.75 4.32 3.89 2dlkA7 LYS 61 HB2 -0.01 0.25 0.19 -0.04 1.87 2.26 2dlkA7 LYS 61 HB3 -0.01 0.00 -0.03 -0.04 1.79 1.72 2dlkA7 LYS 61 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 2dlkA7 LYS 61 HG3 0.00 0.02 0.10 -0.04 1.46 1.54 2dlkA7 LYS 61 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 2dlkA7 LYS 61 HD3 0.00 -0.04 0.02 -0.04 1.68 1.61 2dlkA7 LYS 61 HE2 -0.01 0.02 0.09 -0.04 2.99 3.05 2dlkA7 LYS 61 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 2dlkA7 LEU 62 H -0.07 0.15 -0.55 -0.55 8.37 7.35 2dlkA7 LEU 62 HA -0.05 0.07 0.42 -0.75 4.35 4.04 2dlkA7 LEU 62 HB2 -0.14 0.01 -0.07 -0.04 1.64 1.40 2dlkA7 LEU 62 HB3 -0.07 -0.06 0.02 -0.04 1.64 1.49 2dlkA7 LEU 62 HG -0.29 0.07 0.00 -0.04 1.64 1.38 2dlkA7 LEU 62 HD13 -0.19 -0.04 -0.00 -0.04 0.93 0.66 2dlkA7 LEU 62 HD23 -0.04 -0.06 0.03 -0.04 0.89 0.78 2dlkA7 HIS 63 H -0.13 0.08 -0.12 -0.55 8.41 7.70 2dlkA7 HIS 63 HA -0.06 -0.04 0.36 -0.75 4.63 4.14 2dlkA7 HIS 63 HB2 -0.10 0.08 0.26 -0.04 3.26 3.45 2dlkA7 HIS 63 HB3 -0.05 -0.08 -0.01 -0.04 3.20 3.01 2dlkA7 HIS 63 HD2 -0.49 0.06 -0.02 -0.04 6.97 6.46 2dlkA7 HIS 63 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2dlkA7 SER 64 H 0.05 0.38 -0.39 -0.55 8.46 7.95 2dlkA7 SER 64 HA 0.03 -0.07 0.36 -0.75 4.49 4.05 2dlkA7 SER 64 HB2 0.01 0.25 0.02 -0.04 3.95 4.20 2dlkA7 SER 64 HB3 0.01 -0.14 0.12 -0.04 3.93 3.88 2dlkA7 ASP 65 H 0.01 -0.04 0.15 -0.55 8.40 7.98 2dlkA7 ASP 65 HA 0.01 0.05 0.43 -0.75 4.63 4.37 2dlkA7 ASP 65 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 2dlkA7 ASP 65 HB3 0.01 -0.04 0.17 -0.04 2.70 2.79 2dlkA7 THR 66 H 0.01 0.18 0.26 -0.55 8.28 8.18 2dlkA7 THR 66 HA 0.01 0.07 0.63 -0.75 4.39 4.34 2dlkA7 THR 66 HB -0.00 0.27 -0.12 -0.04 4.32 4.43 2dlkA7 THR 66 HG23 -0.00 0.04 -0.02 -0.04 1.22 1.19 2dlkA7 ARG 67 H 0.01 0.28 0.20 -0.55 8.46 8.40 2dlkA7 ARG 67 HA 0.02 0.08 0.54 -0.75 4.34 4.23 2dlkA7 ARG 67 HB2 0.02 0.07 -0.32 -0.04 1.90 1.63 2dlkA7 ARG 67 HB3 0.03 -0.03 -0.08 -0.04 1.80 1.68 2dlkA7 ARG 67 HG2 0.06 0.01 0.14 -0.04 1.67 1.84 2dlkA7 ARG 67 HG3 0.04 0.05 0.16 -0.04 1.67 1.87 2dlkA7 ARG 67 HD2 0.05 -0.01 0.01 -0.04 3.22 3.23 2dlkA7 ARG 67 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 2dlkA7 ASP 68 H 0.05 0.25 0.22 -0.55 8.40 8.37 2dlkA7 ASP 68 HA 0.06 0.15 0.69 -0.75 4.63 4.78 2dlkA7 ASP 68 HB2 0.03 0.01 0.14 -0.04 2.71 2.84 2dlkA7 ASP 68 HB3 0.02 0.08 -0.13 -0.04 2.70 2.63 2dlkA7 TYR 69 H 0.11 0.27 0.21 -0.55 8.29 8.33 2dlkA7 TYR 69 HA 0.01 0.14 0.65 -0.75 4.56 4.60 2dlkA7 TYR 69 HB2 0.00 0.02 -0.29 -0.04 3.06 2.75 2dlkA7 TYR 69 HB3 0.01 0.01 -0.11 -0.04 2.98 2.84 2dlkA7 TYR 69 HD2 0.01 0.10 -0.01 -0.04 7.15 7.21 2dlkA7 TYR 69 HE2 0.01 0.03 0.07 -0.04 6.85 6.92 2dlkA7 ILE 70 H -0.49 0.19 0.16 -0.55 8.25 7.56 2dlkA7 ILE 70 HA 0.05 0.19 0.99 -0.75 4.18 4.66 2dlkA7 ILE 70 HB -0.13 -0.02 0.10 -0.04 1.89 1.80 2dlkA7 ILE 70 HG12 -0.06 0.02 -0.04 -0.04 1.49 1.37 2dlkA7 ILE 70 HG13 -0.04 0.10 -0.19 -0.04 1.21 1.04 2dlkA7 ILE 70 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 2dlkA7 ILE 70 HD13 -0.21 -0.02 -0.09 -0.04 0.88 0.52 2dlkA7 CYS 71 H 0.09 0.24 0.15 -0.55 8.50 8.43 2dlkA7 CYS 71 HA 0.12 0.16 0.87 -0.75 4.58 4.98 2dlkA7 CYS 71 HB2 0.08 0.04 -0.03 -0.04 2.97 3.01 2dlkA7 CYS 71 HB3 0.06 0.01 0.07 -0.04 2.97 3.07 2dlkA7 GLU 72 H 0.04 0.11 0.12 -0.55 8.60 8.33 2dlkA7 GLU 72 HA 0.03 -0.04 0.42 -0.75 4.29 3.95 2dlkA7 GLU 72 HB2 -0.02 -0.00 0.15 -0.04 2.09 2.18 2dlkA7 GLU 72 HB3 -0.09 0.16 -0.00 -0.04 1.99 2.01 2dlkA7 GLU 72 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.32 2dlkA7 GLU 72 HG3 0.01 -0.03 0.08 -0.04 2.34 2.36 2dlkA7 PHE 73 H 0.09 0.03 0.23 -0.55 8.34 8.15 2dlkA7 PHE 73 HA 0.01 0.17 0.61 -0.75 4.62 4.66 2dlkA7 PHE 73 HB2 0.01 0.02 0.09 -0.04 3.15 3.23 2dlkA7 PHE 73 HB3 0.01 0.01 0.16 -0.04 3.06 3.20 2dlkA7 PHE 73 HD2 0.00 0.02 -0.13 -0.04 7.28 7.13 2dlkA7 PHE 73 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 2dlkA7 PHE 73 HZ 0.00 0.00 0.00 -0.04 7.32 7.29 2dlkA7 SER 74 H -1.24 -0.05 0.07 -0.55 8.46 6.70 2dlkA7 SER 74 HA -0.41 0.10 0.54 -0.75 4.49 3.96 2dlkA7 SER 74 HB2 -0.36 0.05 -0.01 -0.04 3.95 3.59 2dlkA7 SER 74 HB3 -1.26 -0.01 0.09 -0.04 3.93 2.71 2dlkA7 GLY 75 H -0.10 0.18 0.20 -0.55 8.43 8.17 2dlkA7 GLY 75 HA2 -0.08 0.16 0.85 -0.51 4.01 4.43 2dlkA7 GLY 75 HA3 -0.04 0.08 0.25 -0.51 4.01 3.78 2dlkA7 PRO 76 HA -0.03 0.04 0.40 -0.51 4.44 4.34 2dlkA7 PRO 76 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.31 2dlkA7 PRO 76 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2dlkA7 PRO 76 HG2 -0.02 0.06 -0.03 -0.04 2.03 2.00 2dlkA7 PRO 76 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2dlkA7 PRO 76 HD2 -0.03 0.14 0.17 -0.04 3.68 3.92 2dlkA7 PRO 76 HD3 -0.04 0.14 0.15 -0.04 3.65 3.86 2dlkA7 SER 77 H -0.01 0.09 0.14 -0.55 8.46 8.13 2dlkA7 SER 77 HA -0.01 -0.02 0.30 -0.75 4.49 4.01 2dlkA7 SER 77 HB2 -0.01 -0.07 -0.20 -0.04 3.95 3.63 2dlkA7 SER 77 HB3 -0.00 0.22 0.15 -0.04 3.93 4.25 2dlkA7 SER 78 H -0.01 -0.04 -0.11 -0.55 8.46 7.76 2dlkA7 SER 78 HA 0.00 0.16 0.38 -0.75 4.49 4.28 2dlkA7 SER 78 HB2 -0.00 -0.09 0.13 -0.04 3.95 3.95 2dlkA7 SER 78 HB3 0.01 0.01 -0.02 -0.04 3.93 3.88 2dlkA7 GLY 79 H 0.00 0.14 -0.07 -0.55 8.43 7.95 2dlkA7 GLY 79 HA2 0.00 0.09 0.06 -0.51 4.01 3.65 2dlkA7 GLY 79 HA3 0.00 0.20 0.40 -0.51 4.01 4.10