============================================================================= 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 -13.220 -0.088 -5.338 -99.200 -91.000 PHE 19 1.000 -24.223 1.302 0.562 -99.200 -91.000 TYR 24 0.840 -29.428 6.680 2.162 -99.200 -91.000 HIS 27 0.900 -23.098 10.455 0.798 -99.200 -91.000 HIS 28 0.900 -19.603 3.011 0.203 -99.200 -91.000 TYR 31 0.840 -20.155 12.288 0.616 -99.200 -91.000 HIS 33 0.900 -15.320 2.319 -2.274 -99.200 -91.000 HIS 35 0.900 -8.944 11.142 -8.004 -99.200 -91.000 PHE 39 1.000 -1.958 10.862 -2.156 -99.200 -91.000 PHE 50 1.000 5.367 6.650 0.942 -99.200 -91.000 PHE 52 1.000 0.179 15.315 4.282 -99.200 -91.000 HIS 55 0.900 6.911 12.350 2.963 -99.200 -91.000 HIS 59 0.900 8.516 4.849 -2.222 -99.200 -91.000 HIS 63 0.900 9.478 1.297 -5.745 -99.200 -91.000 TYR 69 0.840 11.212 -5.507 -10.087 -99.200 -91.000 PHE 73 1.000 4.646 7.129 -18.294 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA12 GLY 1 HA2 -0.00 -0.10 0.21 -0.51 4.01 3.60 2dlkA12 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2dlkA12 SER 2 H -0.00 0.11 0.07 -0.55 8.46 8.09 2dlkA12 SER 2 HA -0.00 0.10 0.32 -0.75 4.49 4.15 2dlkA12 SER 2 HB2 -0.00 -0.08 0.12 -0.04 3.95 3.95 2dlkA12 SER 2 HB3 -0.00 0.05 -0.04 -0.04 3.93 3.90 2dlkA12 SER 3 H -0.00 -0.02 -0.28 -0.55 8.46 7.62 2dlkA12 SER 3 HA -0.00 0.03 0.30 -0.75 4.49 4.06 2dlkA12 SER 3 HB2 -0.00 0.07 -0.05 -0.04 3.95 3.93 2dlkA12 SER 3 HB3 -0.00 -0.03 0.04 -0.04 3.93 3.90 2dlkA12 GLY 4 H -0.01 0.13 -0.42 -0.55 8.43 7.59 2dlkA12 GLY 4 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 2dlkA12 GLY 4 HA3 -0.01 0.18 0.91 -0.51 4.01 4.58 2dlkA12 SER 5 H -0.01 0.34 -0.14 -0.55 8.46 8.10 2dlkA12 SER 5 HA -0.01 0.05 0.42 -0.75 4.49 4.19 2dlkA12 SER 5 HB2 -0.02 0.15 -0.27 -0.04 3.95 3.77 2dlkA12 SER 5 HB3 -0.03 0.03 -0.17 -0.04 3.93 3.72 2dlkA12 SER 6 H -0.01 0.11 0.11 -0.55 8.46 8.12 2dlkA12 SER 6 HA -0.00 0.11 0.57 -0.75 4.49 4.42 2dlkA12 SER 6 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 2dlkA12 SER 6 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.87 2dlkA12 GLY 7 H 0.01 0.16 0.14 -0.55 8.43 8.20 2dlkA12 GLY 7 HA2 0.02 -0.04 0.17 -0.51 4.01 3.65 2dlkA12 GLY 7 HA3 -0.01 0.15 0.47 -0.51 4.01 4.11 2dlkA12 MET 8 H 0.07 0.54 0.01 -0.55 8.47 8.55 2dlkA12 MET 8 HA 0.05 0.21 0.92 -0.75 4.52 4.95 2dlkA12 MET 8 HB2 0.14 0.19 0.20 -0.04 2.15 2.64 2dlkA12 MET 8 HB3 0.11 0.02 0.04 -0.04 2.03 2.15 2dlkA12 MET 8 HG2 0.05 0.01 0.02 -0.04 2.63 2.67 2dlkA12 MET 8 HG3 0.06 -0.04 -0.05 -0.04 2.56 2.49 2dlkA12 MET 8 HE3 0.05 -0.00 0.01 -0.04 2.10 2.11 2dlkA12 PRO 9 HA 0.02 0.25 0.58 -0.51 4.44 4.78 2dlkA12 PRO 9 HB2 0.05 0.08 -0.09 -0.04 2.28 2.27 2dlkA12 PRO 9 HB3 0.01 0.03 0.02 -0.04 2.02 2.05 2dlkA12 PRO 9 HG2 0.05 -0.01 -0.01 -0.04 2.03 2.02 2dlkA12 PRO 9 HG3 0.02 0.06 0.04 -0.04 2.03 2.11 2dlkA12 PRO 9 HD2 0.05 0.03 0.27 -0.04 3.68 3.98 2dlkA12 PRO 9 HD3 0.02 0.31 0.18 -0.04 3.65 4.13 2dlkA12 CYS 10 H 0.10 0.50 0.29 -0.55 8.50 8.85 2dlkA12 CYS 10 HA 0.24 0.00 0.55 -0.75 4.58 4.62 2dlkA12 CYS 10 HB2 0.30 0.00 0.09 -0.04 2.97 3.32 2dlkA12 CYS 10 HB3 0.24 -0.08 0.20 -0.04 2.97 3.29 2dlkA12 ASP 11 H 0.15 0.13 0.17 -0.55 8.40 8.31 2dlkA12 ASP 11 HA 0.07 0.07 0.28 -0.75 4.63 4.29 2dlkA12 ASP 11 HB2 0.11 -0.07 0.12 -0.04 2.71 2.84 2dlkA12 ASP 11 HB3 0.07 0.03 -0.04 -0.04 2.70 2.72 2dlkA12 PHE 12 H 0.25 -0.07 -0.33 -0.55 8.34 7.63 2dlkA12 PHE 12 HA -0.06 0.09 0.41 -0.75 4.62 4.30 2dlkA12 PHE 12 HB2 -0.23 -0.07 0.08 -0.04 3.15 2.89 2dlkA12 PHE 12 HB3 -0.13 -0.08 0.01 -0.04 3.06 2.82 2dlkA12 PHE 12 HD2 -0.17 -0.06 -0.03 -0.04 7.28 6.98 2dlkA12 PHE 12 HE2 -0.10 -0.01 0.00 -0.04 7.38 7.23 2dlkA12 PHE 12 HZ -0.09 -0.01 -0.00 -0.04 7.32 7.18 2dlkA12 PRO 13 HA -0.07 0.09 0.45 -0.51 4.44 4.40 2dlkA12 PRO 13 HB2 -0.16 0.02 0.00 -0.04 2.28 2.10 2dlkA12 PRO 13 HB3 -0.15 0.05 0.13 -0.04 2.02 2.02 2dlkA12 PRO 13 HG2 -0.59 0.02 0.08 -0.04 2.03 1.50 2dlkA12 PRO 13 HG3 -0.33 0.04 0.09 -0.04 2.03 1.79 2dlkA12 PRO 13 HD2 -1.44 0.04 0.24 -0.04 3.68 2.48 2dlkA12 PRO 13 HD3 -0.34 0.22 0.26 -0.04 3.65 3.75 2dlkA12 GLY 14 H -0.02 0.16 0.09 -0.55 8.43 8.12 2dlkA12 GLY 14 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 2dlkA12 GLY 14 HA3 0.04 0.13 0.46 -0.51 4.01 4.12 2dlkA12 CYS 15 H 0.20 0.55 -0.77 -0.55 8.50 7.94 2dlkA12 CYS 15 HA 0.23 0.03 0.26 -0.75 4.58 4.35 2dlkA12 CYS 15 HB2 0.52 0.04 -0.01 -0.04 2.97 3.48 2dlkA12 CYS 15 HB3 0.30 0.08 0.06 -0.04 2.97 3.36 2dlkA12 GLY 16 H 0.11 0.17 -0.14 -0.55 8.43 8.02 2dlkA12 GLY 16 HA2 0.03 -0.00 0.24 -0.51 4.01 3.76 2dlkA12 GLY 16 HA3 0.02 0.18 0.52 -0.51 4.01 4.22 2dlkA12 ARG 17 H 0.07 0.02 0.04 -0.55 8.46 8.04 2dlkA12 ARG 17 HA -0.21 0.25 0.85 -0.75 4.34 4.47 2dlkA12 ARG 17 HB2 0.04 -0.07 0.02 -0.04 1.90 1.84 2dlkA12 ARG 17 HB3 -0.41 0.01 -0.08 -0.04 1.80 1.28 2dlkA12 ARG 17 HG2 -0.04 0.13 -0.28 -0.04 1.67 1.45 2dlkA12 ARG 17 HG3 -0.06 -0.02 -0.09 -0.04 1.67 1.46 2dlkA12 ARG 17 HD2 -0.07 0.03 -0.03 -0.04 3.22 3.10 2dlkA12 ARG 17 HD3 -0.16 -0.04 -0.03 -0.04 3.22 2.94 2dlkA12 ILE 18 H -0.64 0.24 0.13 -0.55 8.25 7.43 2dlkA12 ILE 18 HA -0.17 0.33 0.72 -0.75 4.18 4.31 2dlkA12 ILE 18 HB -0.22 -0.01 -0.09 -0.04 1.89 1.54 2dlkA12 ILE 18 HG12 -0.06 0.02 -0.32 -0.04 1.49 1.08 2dlkA12 ILE 18 HG13 -0.12 -0.07 -0.74 -0.04 1.21 0.23 2dlkA12 ILE 18 HG23 -0.07 0.02 -0.41 -0.04 0.93 0.43 2dlkA12 ILE 18 HD13 -0.06 0.02 -0.21 -0.04 0.88 0.59 2dlkA12 PHE 19 H 0.10 0.79 0.19 -0.55 8.34 8.87 2dlkA12 PHE 19 HA -0.04 0.12 0.83 -0.75 4.62 4.77 2dlkA12 PHE 19 HB2 0.04 0.08 0.01 -0.04 3.15 3.24 2dlkA12 PHE 19 HB3 0.03 -0.10 0.03 -0.04 3.06 2.98 2dlkA12 PHE 19 HD2 -0.06 0.10 -0.12 -0.04 7.28 7.15 2dlkA12 PHE 19 HE2 -0.18 0.01 -0.16 -0.04 7.38 7.01 2dlkA12 PHE 19 HZ -0.96 0.01 -0.09 -0.04 7.32 6.24 2dlkA12 SER 20 H 0.08 0.18 0.14 -0.55 8.46 8.31 2dlkA12 SER 20 HA 0.06 0.03 0.43 -0.75 4.49 4.26 2dlkA12 SER 20 HB2 0.06 -0.04 0.20 -0.04 3.95 4.13 2dlkA12 SER 20 HB3 0.06 0.03 -0.00 -0.04 3.93 3.97 2dlkA12 ASN 21 H 0.20 0.04 0.03 -0.55 8.53 8.25 2dlkA12 ASN 21 HA 0.08 0.20 0.66 -0.75 4.76 4.95 2dlkA12 ASN 21 HB2 0.16 0.07 0.10 -0.04 2.88 3.18 2dlkA12 ASN 21 HB3 0.14 -0.14 -0.00 -0.04 2.79 2.74 2dlkA12 ASN 21 HD21 0.00 0.04 0.03 -0.04 7.03 7.06 2dlkA12 ASN 21 HD22 -0.03 0.06 0.04 -0.04 7.74 7.78 2dlkA12 ARG 22 H 0.03 0.18 0.18 -0.55 8.46 8.31 2dlkA12 ARG 22 HA 0.04 0.20 0.51 -0.75 4.34 4.34 2dlkA12 ARG 22 HB2 0.02 0.08 0.15 -0.04 1.90 2.11 2dlkA12 ARG 22 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2dlkA12 ARG 22 HG2 0.01 -0.09 0.03 -0.04 1.67 1.58 2dlkA12 ARG 22 HG3 0.03 0.08 0.04 -0.04 1.67 1.79 2dlkA12 ARG 22 HD2 0.01 0.05 0.01 -0.04 3.22 3.25 2dlkA12 ARG 22 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 2dlkA12 GLN 23 H -0.05 0.09 -0.00 -0.55 8.47 7.97 2dlkA12 GLN 23 HA -0.07 0.10 0.33 -0.75 4.36 3.97 2dlkA12 GLN 23 HB2 -0.14 0.00 0.12 -0.04 2.15 2.09 2dlkA12 GLN 23 HB3 -0.37 -0.00 -0.00 -0.04 2.02 1.60 2dlkA12 GLN 23 HG2 -0.19 0.04 -0.01 -0.04 2.40 2.19 2dlkA12 GLN 23 HG3 -0.16 0.02 -0.05 -0.04 2.39 2.17 2dlkA12 GLN 23 HE21 -0.08 0.01 0.01 -0.04 6.97 6.87 2dlkA12 GLN 23 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 2dlkA12 TYR 24 H -0.11 0.04 -0.43 -0.55 8.29 7.24 2dlkA12 TYR 24 HA -0.17 0.08 0.35 -0.75 4.56 4.07 2dlkA12 TYR 24 HB2 -0.02 0.05 0.01 -0.04 3.06 3.06 2dlkA12 TYR 24 HB3 -0.10 0.07 -0.06 -0.04 2.98 2.85 2dlkA12 TYR 24 HD2 -0.10 -0.04 0.02 -0.04 7.15 6.98 2dlkA12 TYR 24 HE2 -0.08 0.02 -0.00 -0.04 6.85 6.76 2dlkA12 LEU 25 H -0.07 0.22 -0.28 -0.55 8.37 7.69 2dlkA12 LEU 25 HA -1.01 0.02 0.33 -0.75 4.35 2.94 2dlkA12 LEU 25 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 2dlkA12 LEU 25 HB3 -0.03 0.10 0.24 -0.04 1.64 1.91 2dlkA12 LEU 25 HG 0.02 -0.05 -0.25 -0.04 1.64 1.33 2dlkA12 LEU 25 HD13 0.12 0.02 -0.11 -0.04 0.93 0.92 2dlkA12 LEU 25 HD23 0.09 0.03 -0.01 -0.04 0.89 0.95 2dlkA12 ASN 26 H -0.04 0.57 -0.03 -0.55 8.53 8.48 2dlkA12 ASN 26 HA 0.01 0.02 0.35 -0.75 4.76 4.39 2dlkA12 ASN 26 HB2 -0.00 -0.00 0.07 -0.04 2.88 2.90 2dlkA12 ASN 26 HB3 -0.00 0.07 0.06 -0.04 2.79 2.87 2dlkA12 ASN 26 HD21 0.00 -0.03 -0.02 -0.04 7.03 6.95 2dlkA12 ASN 26 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2dlkA12 HIS 27 H 0.02 0.49 -0.27 -0.55 8.41 8.10 2dlkA12 HIS 27 HA -0.02 0.02 0.36 -0.75 4.63 4.23 2dlkA12 HIS 27 HB2 -0.16 -0.01 0.09 -0.04 3.26 3.14 2dlkA12 HIS 27 HB3 -0.14 0.13 0.16 -0.04 3.20 3.30 2dlkA12 HIS 27 HD2 -0.27 -0.02 -0.01 -0.04 6.97 6.63 2dlkA12 HIS 27 HE1 -0.96 0.00 -0.03 -0.04 7.75 6.72 2dlkA12 HIS 28 H 0.01 0.57 -0.24 -0.55 8.41 8.20 2dlkA12 HIS 28 HA 0.04 -0.01 0.52 -0.75 4.63 4.43 2dlkA12 HIS 28 HB2 -0.20 -0.03 0.09 -0.04 3.26 3.08 2dlkA12 HIS 28 HB3 -0.48 0.22 0.26 -0.04 3.20 3.15 2dlkA12 HIS 28 HD2 0.10 -0.00 -0.07 -0.04 6.97 6.94 2dlkA12 HIS 28 HE1 -0.06 0.05 -0.05 -0.04 7.75 7.65 2dlkA12 LYS 29 H 0.04 0.61 0.04 -0.55 8.42 8.56 2dlkA12 LYS 29 HA -0.11 -0.04 0.42 -0.75 4.32 3.84 2dlkA12 LYS 29 HB2 0.05 0.09 0.04 -0.04 1.87 2.00 2dlkA12 LYS 29 HB3 0.09 0.01 0.04 -0.04 1.79 1.89 2dlkA12 LYS 29 HG2 0.41 -0.06 0.02 -0.04 1.46 1.78 2dlkA12 LYS 29 HG3 0.17 0.27 0.03 -0.04 1.46 1.89 2dlkA12 LYS 29 HD2 0.13 0.03 -0.01 -0.04 1.69 1.80 2dlkA12 LYS 29 HD3 0.18 -0.15 0.02 -0.04 1.68 1.69 2dlkA12 LYS 29 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.94 2dlkA12 LYS 29 HE3 0.05 0.00 -0.33 -0.04 2.99 2.68 2dlkA12 LYS 30 H -0.00 0.47 -0.38 -0.55 8.42 7.96 2dlkA12 LYS 30 HA -0.03 0.07 0.46 -0.75 4.32 4.07 2dlkA12 LYS 30 HB2 0.01 0.01 0.03 -0.04 1.87 1.87 2dlkA12 LYS 30 HB3 0.07 0.03 0.04 -0.04 1.79 1.89 2dlkA12 LYS 30 HG2 -0.06 -0.00 0.05 -0.04 1.46 1.41 2dlkA12 LYS 30 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 2dlkA12 LYS 30 HD2 0.09 0.01 -0.06 -0.04 1.69 1.69 2dlkA12 LYS 30 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 2dlkA12 LYS 30 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 2dlkA12 LYS 30 HE3 0.02 -0.02 -0.09 -0.04 2.99 2.86 2dlkA12 TYR 31 H 0.05 0.22 -0.36 -0.55 8.29 7.65 2dlkA12 TYR 31 HA -0.16 0.11 0.81 -0.75 4.56 4.57 2dlkA12 TYR 31 HB2 -0.11 0.14 0.31 -0.04 3.06 3.35 2dlkA12 TYR 31 HB3 -0.08 -0.05 0.04 -0.04 2.98 2.86 2dlkA12 TYR 31 HD2 -0.22 -0.02 -0.07 -0.04 7.15 6.80 2dlkA12 TYR 31 HE2 -0.19 -0.04 -0.02 -0.04 6.85 6.56 2dlkA12 GLN 32 H -0.14 0.38 0.28 -0.55 8.47 8.44 2dlkA12 GLN 32 HA -0.14 0.05 0.47 -0.75 4.36 3.98 2dlkA12 GLN 32 HB2 -0.98 0.09 0.18 -0.04 2.15 1.40 2dlkA12 GLN 32 HB3 -0.49 0.00 0.01 -0.04 2.02 1.49 2dlkA12 GLN 32 HG2 -0.02 -0.05 0.10 -0.04 2.40 2.40 2dlkA12 GLN 32 HG3 0.09 -0.05 0.06 -0.04 2.39 2.45 2dlkA12 GLN 32 HE21 0.08 -0.03 0.01 -0.04 6.97 6.99 2dlkA12 GLN 32 HE22 0.03 -0.00 0.01 -0.04 7.69 7.68 2dlkA12 HIS 33 H -0.53 0.20 0.01 -0.55 8.41 7.54 2dlkA12 HIS 33 HA -0.28 0.10 0.45 -0.75 4.63 4.13 2dlkA12 HIS 33 HB2 -0.29 0.13 0.19 -0.04 3.26 3.25 2dlkA12 HIS 33 HB3 -0.48 -0.04 0.15 -0.04 3.20 2.79 2dlkA12 HIS 33 HD2 -0.10 -0.09 0.00 -0.04 6.97 6.73 2dlkA12 HIS 33 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 2dlkA12 ILE 34 H -0.13 0.09 -1.58 -0.55 8.25 6.08 2dlkA12 ILE 34 HA -0.06 -0.04 0.26 -0.75 4.18 3.58 2dlkA12 ILE 34 HB -0.14 0.15 0.02 -0.04 1.89 1.88 2dlkA12 ILE 34 HG12 -0.08 -0.30 -0.01 -0.04 1.49 1.07 2dlkA12 ILE 34 HG13 -0.07 -0.12 0.18 -0.04 1.21 1.16 2dlkA12 ILE 34 HG23 -0.11 -0.05 0.02 -0.04 0.93 0.74 2dlkA12 ILE 34 HD13 -0.22 0.02 0.13 -0.04 0.88 0.77 2dlkA12 HIS 35 H 0.03 0.07 0.16 -0.55 8.41 8.12 2dlkA12 HIS 35 HA -0.06 0.06 0.32 -0.75 4.63 4.20 2dlkA12 HIS 35 HB2 -0.04 -0.01 0.17 -0.04 3.26 3.34 2dlkA12 HIS 35 HB3 -0.05 -0.06 0.07 -0.04 3.20 3.12 2dlkA12 HIS 35 HD2 -0.03 0.06 0.03 -0.04 6.97 6.98 2dlkA12 HIS 35 HE1 0.02 -0.05 0.01 -0.04 7.75 7.69 2dlkA12 GLN 36 H -0.01 -0.03 -0.35 -0.55 8.47 7.53 2dlkA12 GLN 36 HA -0.14 -0.07 0.43 -0.75 4.36 3.82 2dlkA12 GLN 36 HB2 -0.09 -0.08 0.08 -0.04 2.15 2.01 2dlkA12 GLN 36 HB3 -0.10 0.05 0.08 -0.04 2.02 2.01 2dlkA12 GLN 36 HG2 -0.09 -0.05 -0.03 -0.04 2.40 2.19 2dlkA12 GLN 36 HG3 -0.13 0.06 -0.32 -0.04 2.39 1.97 2dlkA12 GLN 36 HE21 -0.06 -0.01 0.02 -0.04 6.97 6.88 2dlkA12 GLN 36 HE22 -0.00 -0.06 0.03 -0.04 7.69 7.62 2dlkA12 LYS 37 H -0.32 0.13 0.30 -0.55 8.42 7.97 2dlkA12 LYS 37 HA -0.16 0.11 0.62 -0.75 4.32 4.13 2dlkA12 LYS 37 HB2 -0.15 -0.04 -0.07 -0.04 1.87 1.57 2dlkA12 LYS 37 HB3 -0.11 -0.10 0.08 -0.04 1.79 1.61 2dlkA12 LYS 37 HG2 -0.09 0.04 -0.02 -0.04 1.46 1.34 2dlkA12 LYS 37 HG3 -0.08 0.24 -1.01 -0.04 1.46 0.57 2dlkA12 LYS 37 HD2 -0.08 0.12 -0.22 -0.04 1.69 1.47 2dlkA12 LYS 37 HD3 -0.05 -0.11 -0.11 -0.04 1.68 1.37 2dlkA12 LYS 37 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.82 2dlkA12 LYS 37 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.88 2dlkA12 SER 38 H -0.14 0.15 0.12 -0.55 8.46 8.04 2dlkA12 SER 38 HA -0.19 0.05 0.53 -0.75 4.49 4.12 2dlkA12 SER 38 HB2 -0.08 -0.02 0.11 -0.04 3.95 3.92 2dlkA12 SER 38 HB3 -0.07 -0.01 0.13 -0.04 3.93 3.94 2dlkA12 PHE 39 H -0.10 0.15 0.24 -0.55 8.34 8.08 2dlkA12 PHE 39 HA 0.05 0.02 0.42 -0.75 4.62 4.36 2dlkA12 PHE 39 HB2 0.16 0.03 -0.08 -0.04 3.15 3.21 2dlkA12 PHE 39 HB3 0.15 -0.03 -0.04 -0.04 3.06 3.09 2dlkA12 PHE 39 HD2 0.04 0.09 -0.23 -0.04 7.28 7.15 2dlkA12 PHE 39 HE2 -0.01 0.00 0.09 -0.04 7.38 7.43 2dlkA12 PHE 39 HZ -0.01 -0.02 0.07 -0.04 7.32 7.32 2dlkA12 SER 40 H 0.11 0.19 0.26 -0.55 8.46 8.48 2dlkA12 SER 40 HA -0.06 0.08 1.01 -0.75 4.49 4.76 2dlkA12 SER 40 HB2 -0.04 0.04 0.02 -0.04 3.95 3.93 2dlkA12 SER 40 HB3 -0.03 0.01 -0.07 -0.04 3.93 3.81 2dlkA12 CYS 41 H -0.11 0.25 0.20 -0.55 8.50 8.30 2dlkA12 CYS 41 HA 0.11 0.12 0.58 -0.75 4.58 4.63 2dlkA12 CYS 41 HB2 0.06 0.09 0.14 -0.04 2.97 3.22 2dlkA12 CYS 41 HB3 -0.02 0.01 0.20 -0.04 2.97 3.11 2dlkA12 PRO 42 HA -0.02 0.11 0.35 -0.51 4.44 4.37 2dlkA12 PRO 42 HB2 -0.06 0.01 0.09 -0.04 2.28 2.28 2dlkA12 PRO 42 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2dlkA12 PRO 42 HG2 -0.14 0.01 -0.02 -0.04 2.03 1.84 2dlkA12 PRO 42 HG3 -0.04 0.03 0.06 -0.04 2.03 2.04 2dlkA12 PRO 42 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 2dlkA12 PRO 42 HD3 0.05 0.22 0.25 -0.04 3.65 4.13 2dlkA12 GLU 43 H -0.06 0.02 -0.90 -0.55 8.60 7.11 2dlkA12 GLU 43 HA -0.08 0.26 0.93 -0.75 4.29 4.64 2dlkA12 GLU 43 HB2 -0.23 0.05 -0.07 -0.04 2.09 1.79 2dlkA12 GLU 43 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 2dlkA12 GLU 43 HG2 -0.03 -0.29 -0.10 -0.04 2.34 1.87 2dlkA12 GLU 43 HG3 -0.13 0.10 0.05 -0.04 2.34 2.32 2dlkA12 PRO 44 HA -0.02 0.14 0.41 -0.51 4.44 4.47 2dlkA12 PRO 44 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 2dlkA12 PRO 44 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 2dlkA12 PRO 44 HG2 -0.02 -0.10 0.15 -0.04 2.03 2.03 2dlkA12 PRO 44 HG3 -0.02 0.10 0.10 -0.04 2.03 2.16 2dlkA12 PRO 44 HD2 -0.06 0.07 0.26 -0.04 3.68 3.90 2dlkA12 PRO 44 HD3 -0.04 0.29 0.18 -0.04 3.65 4.03 2dlkA12 ALA 45 H -0.01 0.13 0.01 -0.55 8.40 7.98 2dlkA12 ALA 45 HA 0.01 0.10 0.33 -0.75 4.34 4.03 2dlkA12 ALA 45 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 2dlkA12 CYS 46 H 0.04 -0.02 -0.37 -0.55 8.50 7.60 2dlkA12 CYS 46 HA 0.10 0.03 0.24 -0.75 4.58 4.20 2dlkA12 CYS 46 HB2 0.23 -0.05 0.02 -0.04 2.97 3.13 2dlkA12 CYS 46 HB3 0.09 0.13 -0.01 -0.04 2.97 3.14 2dlkA12 GLY 47 H 0.00 0.22 -0.50 -0.55 8.43 7.60 2dlkA12 GLY 47 HA2 -0.04 -0.02 0.29 -0.51 4.01 3.74 2dlkA12 GLY 47 HA3 -0.02 0.07 0.36 -0.51 4.01 3.91 2dlkA12 LYS 48 H -0.11 0.12 -0.12 -0.55 8.42 7.76 2dlkA12 LYS 48 HA -0.20 0.14 0.85 -0.75 4.32 4.36 2dlkA12 LYS 48 HB2 -0.19 -0.09 -0.03 -0.04 1.87 1.51 2dlkA12 LYS 48 HB3 -0.32 -0.01 -0.06 -0.04 1.79 1.35 2dlkA12 LYS 48 HG2 -0.02 0.12 -0.03 -0.04 1.46 1.49 2dlkA12 LYS 48 HG3 0.03 0.22 -0.36 -0.04 1.46 1.31 2dlkA12 LYS 48 HD2 0.18 -0.05 -0.05 -0.04 1.69 1.72 2dlkA12 LYS 48 HD3 0.12 -0.05 -0.04 -0.04 1.68 1.68 2dlkA12 LYS 48 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 2dlkA12 LYS 48 HE3 0.07 0.04 -0.01 -0.04 2.99 3.06 2dlkA12 SER 49 H -0.32 0.19 0.12 -0.55 8.46 7.89 2dlkA12 SER 49 HA -0.51 0.15 0.97 -0.75 4.49 4.34 2dlkA12 SER 49 HB2 -0.14 -0.02 0.02 -0.04 3.95 3.77 2dlkA12 SER 49 HB3 -0.12 0.06 0.00 -0.04 3.93 3.83 2dlkA12 PHE 50 H -0.12 0.67 0.28 -0.55 8.34 8.62 2dlkA12 PHE 50 HA 0.12 0.08 0.83 -0.75 4.62 4.89 2dlkA12 PHE 50 HB2 0.15 0.06 -0.04 -0.04 3.15 3.27 2dlkA12 PHE 50 HB3 0.19 -0.13 0.05 -0.04 3.06 3.14 2dlkA12 PHE 50 HD2 0.06 0.00 -0.12 -0.04 7.28 7.18 2dlkA12 PHE 50 HE2 -0.22 0.00 -0.13 -0.04 7.38 6.98 2dlkA12 PHE 50 HZ -0.90 0.01 -0.14 -0.04 7.32 6.25 2dlkA12 ASN 51 H 0.28 0.11 0.17 -0.55 8.53 8.55 2dlkA12 ASN 51 HA 0.03 0.15 0.65 -0.75 4.76 4.84 2dlkA12 ASN 51 HB2 0.00 -0.05 0.12 -0.04 2.88 2.91 2dlkA12 ASN 51 HB3 -0.27 0.04 0.07 -0.04 2.79 2.58 2dlkA12 ASN 51 HD21 0.21 -0.04 0.09 -0.04 7.03 7.24 2dlkA12 ASN 51 HD22 0.11 0.06 -0.00 -0.04 7.74 7.86 2dlkA12 PHE 52 H 0.33 0.03 0.09 -0.55 8.34 8.24 2dlkA12 PHE 52 HA 0.17 0.27 0.93 -0.75 4.62 5.25 2dlkA12 PHE 52 HB2 -0.17 -0.04 0.09 -0.04 3.15 2.98 2dlkA12 PHE 52 HB3 -0.10 -0.06 0.10 -0.04 3.06 2.95 2dlkA12 PHE 52 HD2 -0.02 -0.04 0.04 -0.04 7.28 7.22 2dlkA12 PHE 52 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.37 2dlkA12 PHE 52 HZ -0.00 0.04 -0.01 -0.04 7.32 7.30 2dlkA12 LYS 53 H -0.37 0.23 0.18 -0.55 8.42 7.91 2dlkA12 LYS 53 HA -1.00 0.15 0.44 -0.75 4.32 3.17 2dlkA12 LYS 53 HB2 -0.52 0.04 0.04 -0.04 1.87 1.39 2dlkA12 LYS 53 HB3 -1.75 0.12 0.14 -0.04 1.79 0.25 2dlkA12 LYS 53 HG2 -0.20 -0.10 0.18 -0.04 1.46 1.30 2dlkA12 LYS 53 HG3 -0.18 0.02 -0.04 -0.04 1.46 1.22 2dlkA12 LYS 53 HD2 -0.09 0.05 0.02 -0.04 1.69 1.63 2dlkA12 LYS 53 HD3 0.01 0.04 0.06 -0.04 1.68 1.76 2dlkA12 LYS 53 HE2 -0.01 0.00 0.03 -0.04 2.99 2.98 2dlkA12 LYS 53 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 2dlkA12 LYS 54 H -0.12 0.11 -0.06 -0.55 8.42 7.79 2dlkA12 LYS 54 HA -0.08 0.08 0.33 -0.75 4.32 3.90 2dlkA12 LYS 54 HB2 -0.08 0.08 -0.01 -0.04 1.87 1.82 2dlkA12 LYS 54 HB3 -0.08 0.05 0.10 -0.04 1.79 1.82 2dlkA12 LYS 54 HG2 -0.07 -0.21 -0.08 -0.04 1.46 1.06 2dlkA12 LYS 54 HG3 -0.28 0.08 -0.08 -0.04 1.46 1.15 2dlkA12 LYS 54 HD2 -0.20 0.06 0.01 -0.04 1.69 1.52 2dlkA12 LYS 54 HD3 -0.19 -0.01 0.03 -0.04 1.68 1.47 2dlkA12 LYS 54 HE2 -0.81 0.04 0.01 -0.04 2.99 2.19 2dlkA12 LYS 54 HE3 -0.64 -0.05 0.00 -0.04 2.99 2.25 2dlkA12 HIS 55 H -0.04 0.09 -0.50 -0.55 8.41 7.41 2dlkA12 HIS 55 HA -0.20 0.07 0.41 -0.75 4.63 4.17 2dlkA12 HIS 55 HB2 -0.10 0.04 0.08 -0.04 3.26 3.24 2dlkA12 HIS 55 HB3 -0.66 0.08 -0.08 -0.04 3.20 2.49 2dlkA12 HIS 55 HD2 -0.11 -0.01 -0.11 -0.04 6.97 6.70 2dlkA12 HIS 55 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 2dlkA12 LEU 56 H -0.10 0.21 -0.15 -0.55 8.37 7.78 2dlkA12 LEU 56 HA -0.03 0.05 0.30 -0.75 4.35 3.91 2dlkA12 LEU 56 HB2 0.17 0.02 0.05 -0.04 1.64 1.84 2dlkA12 LEU 56 HB3 -0.10 0.06 0.19 -0.04 1.64 1.75 2dlkA12 LEU 56 HG 0.14 -0.03 -0.22 -0.04 1.64 1.49 2dlkA12 LEU 56 HD13 0.39 0.03 -0.17 -0.04 0.93 1.14 2dlkA12 LEU 56 HD23 0.17 -0.00 -0.04 -0.04 0.89 0.98 2dlkA12 LYS 57 H -0.06 0.53 -0.20 -0.55 8.42 8.13 2dlkA12 LYS 57 HA 0.02 0.05 0.42 -0.75 4.32 4.05 2dlkA12 LYS 57 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 2dlkA12 LYS 57 HB3 -0.04 0.10 0.15 -0.04 1.79 1.97 2dlkA12 LYS 57 HG2 -0.01 0.03 -0.24 -0.04 1.46 1.20 2dlkA12 LYS 57 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.35 2dlkA12 LYS 57 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2dlkA12 LYS 57 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2dlkA12 LYS 57 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2dlkA12 LYS 57 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2dlkA12 GLU 58 H -0.03 0.43 0.03 -0.55 8.60 8.47 2dlkA12 GLU 58 HA -0.02 -0.00 0.34 -0.75 4.29 3.85 2dlkA12 GLU 58 HB2 -0.05 -0.01 0.04 -0.04 2.09 2.03 2dlkA12 GLU 58 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.02 2dlkA12 GLU 58 HG2 0.01 -0.09 0.02 -0.04 2.34 2.24 2dlkA12 GLU 58 HG3 -0.06 0.07 0.24 -0.04 2.34 2.55 2dlkA12 HIS 59 H -0.02 0.31 -0.82 -0.55 8.41 7.34 2dlkA12 HIS 59 HA -0.07 0.03 0.50 -0.75 4.63 4.34 2dlkA12 HIS 59 HB2 -0.35 -0.04 0.01 -0.04 3.26 2.84 2dlkA12 HIS 59 HB3 -0.15 0.16 0.13 -0.04 3.20 3.30 2dlkA12 HIS 59 HD2 0.35 0.02 -0.09 -0.04 6.97 7.21 2dlkA12 HIS 59 HE1 0.19 0.01 -0.04 -0.04 7.75 7.87 2dlkA12 MET 60 H 0.05 0.54 0.06 -0.55 8.47 8.57 2dlkA12 MET 60 HA -0.01 -0.03 0.43 -0.75 4.52 4.16 2dlkA12 MET 60 HB2 0.03 0.14 0.23 -0.04 2.15 2.51 2dlkA12 MET 60 HB3 0.03 -0.09 -0.00 -0.04 2.03 1.93 2dlkA12 MET 60 HG2 0.16 0.12 0.11 -0.04 2.63 2.97 2dlkA12 MET 60 HG3 0.07 -0.07 0.00 -0.04 2.56 2.53 2dlkA12 MET 60 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 2dlkA12 LYS 61 H -0.02 0.44 -0.25 -0.55 8.42 8.03 2dlkA12 LYS 61 HA -0.01 -0.05 0.25 -0.75 4.32 3.76 2dlkA12 LYS 61 HB2 -0.04 0.26 0.03 -0.04 1.87 2.09 2dlkA12 LYS 61 HB3 -0.02 -0.01 -0.06 -0.04 1.79 1.65 2dlkA12 LYS 61 HG2 -0.00 -0.05 0.00 -0.04 1.46 1.36 2dlkA12 LYS 61 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.41 2dlkA12 LYS 61 HD2 -0.02 0.05 0.04 -0.04 1.69 1.72 2dlkA12 LYS 61 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2dlkA12 LYS 61 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2dlkA12 LYS 61 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2dlkA12 LEU 62 H -0.11 0.25 -0.53 -0.55 8.37 7.43 2dlkA12 LEU 62 HA -0.07 0.02 0.40 -0.75 4.35 3.94 2dlkA12 LEU 62 HB2 -0.32 0.05 0.15 -0.04 1.64 1.48 2dlkA12 LEU 62 HB3 -0.17 -0.05 0.02 -0.04 1.64 1.40 2dlkA12 LEU 62 HG -0.09 0.04 0.07 -0.04 1.64 1.62 2dlkA12 LEU 62 HD13 -0.06 -0.01 0.05 -0.04 0.93 0.87 2dlkA12 LEU 62 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 2dlkA12 HIS 63 H -0.19 0.17 0.04 -0.55 8.41 7.87 2dlkA12 HIS 63 HA -0.04 -0.06 0.36 -0.75 4.63 4.14 2dlkA12 HIS 63 HB2 -0.12 0.05 0.19 -0.04 3.26 3.35 2dlkA12 HIS 63 HB3 -0.06 -0.08 -0.03 -0.04 3.20 2.98 2dlkA12 HIS 63 HD2 -0.52 0.05 -0.05 -0.04 6.97 6.40 2dlkA12 HIS 63 HE1 -0.00 -0.07 -0.02 -0.04 7.75 7.61 2dlkA12 SER 64 H 0.03 0.60 -0.30 -0.55 8.46 8.25 2dlkA12 SER 64 HA 0.03 -0.08 0.31 -0.75 4.49 4.00 2dlkA12 SER 64 HB2 0.02 -0.01 -0.10 -0.04 3.95 3.82 2dlkA12 SER 64 HB3 0.02 0.12 -0.08 -0.04 3.93 3.95 2dlkA12 ASP 65 H 0.03 0.03 0.13 -0.55 8.40 8.04 2dlkA12 ASP 65 HA 0.02 -0.05 0.32 -0.75 4.63 4.18 2dlkA12 ASP 65 HB2 0.02 -0.09 -0.08 -0.04 2.71 2.52 2dlkA12 ASP 65 HB3 0.01 0.34 0.06 -0.04 2.70 3.07 2dlkA12 THR 66 H 0.04 0.03 -0.10 -0.55 8.28 7.70 2dlkA12 THR 66 HA 0.04 0.12 0.94 -0.75 4.39 4.74 2dlkA12 THR 66 HB 0.11 0.35 -0.02 -0.04 4.32 4.72 2dlkA12 THR 66 HG23 0.13 0.02 -0.05 -0.04 1.22 1.27 2dlkA12 ARG 67 H 0.00 0.08 0.17 -0.55 8.46 8.16 2dlkA12 ARG 67 HA 0.00 0.19 0.69 -0.75 4.34 4.47 2dlkA12 ARG 67 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 2dlkA12 ARG 67 HB3 -0.03 -0.09 0.15 -0.04 1.80 1.79 2dlkA12 ARG 67 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2dlkA12 ARG 67 HG3 -0.03 0.04 -0.19 -0.04 1.67 1.46 2dlkA12 ARG 67 HD2 -0.00 0.08 0.06 -0.04 3.22 3.31 2dlkA12 ARG 67 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2dlkA12 ASP 68 H -0.08 -0.00 0.11 -0.55 8.40 7.89 2dlkA12 ASP 68 HA -0.16 0.03 0.35 -0.75 4.63 4.10 2dlkA12 ASP 68 HB2 -0.38 -0.06 0.15 -0.04 2.71 2.38 2dlkA12 ASP 68 HB3 -0.67 0.03 -0.00 -0.04 2.70 2.01 2dlkA12 TYR 69 H -0.13 -0.03 -0.22 -0.55 8.29 7.36 2dlkA12 TYR 69 HA 0.00 0.11 0.64 -0.75 4.56 4.56 2dlkA12 TYR 69 HB2 0.01 0.03 -0.08 -0.04 3.06 2.98 2dlkA12 TYR 69 HB3 -0.00 0.01 0.04 -0.04 2.98 2.99 2dlkA12 TYR 69 HD2 0.02 0.05 -0.01 -0.04 7.15 7.16 2dlkA12 TYR 69 HE2 0.02 0.01 -0.02 -0.04 6.85 6.83 2dlkA12 ILE 70 H 0.13 0.16 0.17 -0.55 8.25 8.16 2dlkA12 ILE 70 HA 0.04 0.19 0.82 -0.75 4.18 4.48 2dlkA12 ILE 70 HB 0.03 0.14 -0.13 -0.04 1.89 1.88 2dlkA12 ILE 70 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.30 2dlkA12 ILE 70 HG13 0.01 -0.00 0.15 -0.04 1.21 1.33 2dlkA12 ILE 70 HG23 0.03 -0.02 0.02 -0.04 0.93 0.91 2dlkA12 ILE 70 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.83 2dlkA12 CYS 71 H -0.01 0.25 0.19 -0.55 8.50 8.38 2dlkA12 CYS 71 HA -0.03 0.17 0.79 -0.75 4.58 4.76 2dlkA12 CYS 71 HB2 -0.11 0.01 0.07 -0.04 2.97 2.89 2dlkA12 CYS 71 HB3 -0.06 0.05 -0.17 -0.04 2.97 2.75 2dlkA12 GLU 72 H -0.07 0.23 0.17 -0.55 8.60 8.38 2dlkA12 GLU 72 HA -0.04 0.14 0.91 -0.75 4.29 4.55 2dlkA12 GLU 72 HB2 -0.00 -0.03 0.03 -0.04 2.09 2.05 2dlkA12 GLU 72 HB3 0.04 0.12 0.01 -0.04 1.99 2.12 2dlkA12 GLU 72 HG2 0.03 -0.01 -0.03 -0.04 2.34 2.29 2dlkA12 GLU 72 HG3 0.04 0.01 0.07 -0.04 2.34 2.42 2dlkA12 PHE 73 H 0.19 0.10 0.15 -0.55 8.34 8.23 2dlkA12 PHE 73 HA 0.02 0.08 0.50 -0.75 4.62 4.46 2dlkA12 PHE 73 HB2 0.01 -0.01 0.11 -0.04 3.15 3.22 2dlkA12 PHE 73 HB3 0.01 0.05 0.06 -0.04 3.06 3.14 2dlkA12 PHE 73 HD2 0.02 0.01 0.07 -0.04 7.28 7.33 2dlkA12 PHE 73 HE2 0.02 0.01 0.00 -0.04 7.38 7.36 2dlkA12 PHE 73 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2dlkA12 SER 74 H 0.18 0.24 0.25 -0.55 8.46 8.59 2dlkA12 SER 74 HA 0.08 0.10 0.49 -0.75 4.49 4.41 2dlkA12 SER 74 HB2 0.04 -0.12 0.14 -0.04 3.95 3.97 2dlkA12 SER 74 HB3 0.04 0.18 -0.19 -0.04 3.93 3.92 2dlkA12 GLY 75 H 0.04 0.14 0.08 -0.55 8.43 8.14 2dlkA12 GLY 75 HA2 0.04 0.02 0.41 -0.51 4.01 3.97 2dlkA12 GLY 75 HA3 0.06 0.24 1.00 -0.51 4.01 4.79 2dlkA12 PRO 76 HA 0.02 0.14 0.39 -0.51 4.44 4.48 2dlkA12 PRO 76 HB2 0.01 0.09 0.06 -0.04 2.28 2.40 2dlkA12 PRO 76 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2dlkA12 PRO 76 HG2 0.01 -0.02 0.00 -0.04 2.03 1.99 2dlkA12 PRO 76 HG3 0.01 0.09 0.07 -0.04 2.03 2.17 2dlkA12 PRO 76 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 2dlkA12 PRO 76 HD3 0.02 0.08 0.22 -0.04 3.65 3.93 2dlkA12 SER 77 H 0.03 -0.05 -0.91 -0.55 8.46 6.98 2dlkA12 SER 77 HA 0.03 -0.02 0.21 -0.75 4.49 3.96 2dlkA12 SER 77 HB2 0.02 0.27 0.21 -0.04 3.95 4.40 2dlkA12 SER 77 HB3 0.02 -0.04 0.13 -0.04 3.93 4.00 2dlkA12 SER 78 H 0.01 -0.03 -0.12 -0.55 8.46 7.78 2dlkA12 SER 78 HA 0.00 0.12 0.35 -0.75 4.49 4.21 2dlkA12 SER 78 HB2 -0.00 -0.09 0.05 -0.04 3.95 3.87 2dlkA12 SER 78 HB3 -0.03 0.01 0.01 -0.04 3.93 3.89 2dlkA12 GLY 79 H -0.01 -0.08 -0.17 -0.55 8.43 7.63 2dlkA12 GLY 79 HA2 0.02 0.02 0.14 -0.51 4.01 3.68 2dlkA12 GLY 79 HA3 0.04 0.12 0.07 -0.51 4.01 3.72