============================================================================= 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 -17.873 3.342 -12.659 -99.200 -91.000 PHE 19 1.000 -20.564 0.317 -0.818 -99.200 -91.000 TYR 24 0.840 -19.660 3.322 6.144 -99.200 -91.000 HIS 27 0.900 -15.605 7.550 2.205 -99.200 -91.000 HIS 28 0.900 -17.078 2.450 -3.818 -99.200 -91.000 TYR 31 0.840 -13.153 9.498 0.436 -99.200 -91.000 HIS 33 0.900 -16.750 3.653 -8.733 -99.200 -91.000 HIS 35 0.900 -15.636 14.411 -11.160 -99.200 -91.000 PHE 39 1.000 -0.142 9.423 -9.898 -99.200 -91.000 PHE 50 1.000 0.575 6.116 -1.118 -99.200 -91.000 PHE 52 1.000 -6.220 13.605 -1.822 -99.200 -91.000 HIS 55 0.900 -1.287 11.747 1.109 -99.200 -91.000 HIS 59 0.900 5.025 4.702 -0.468 -99.200 -91.000 HIS 63 0.900 9.134 1.829 -1.204 -99.200 -91.000 TYR 69 0.840 27.118 1.099 9.192 -99.200 -91.000 PHE 73 1.000 39.067 0.399 -0.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlkA3 GLY 1 HA2 0.00 -0.06 0.14 -0.51 4.01 3.59 2dlkA3 GLY 1 HA3 0.01 -0.01 0.15 -0.51 4.01 3.64 2dlkA3 SER 2 H 0.00 0.11 0.03 -0.55 8.46 8.06 2dlkA3 SER 2 HA 0.00 0.23 0.84 -0.75 4.49 4.81 2dlkA3 SER 2 HB2 0.00 -0.13 0.12 -0.04 3.95 3.90 2dlkA3 SER 2 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 2dlkA3 SER 3 H 0.00 0.12 0.10 -0.55 8.46 8.13 2dlkA3 SER 3 HA 0.00 0.07 0.31 -0.75 4.49 4.12 2dlkA3 SER 3 HB2 0.00 0.03 0.13 -0.04 3.95 4.08 2dlkA3 SER 3 HB3 0.00 -0.08 0.15 -0.04 3.93 3.96 2dlkA3 GLY 4 H 0.00 0.01 -0.19 -0.55 8.43 7.71 2dlkA3 GLY 4 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 2dlkA3 GLY 4 HA3 0.00 -0.02 0.29 -0.51 4.01 3.77 2dlkA3 SER 5 H 0.01 0.14 0.39 -0.55 8.46 8.45 2dlkA3 SER 5 HA 0.01 0.09 0.53 -0.75 4.49 4.36 2dlkA3 SER 5 HB2 0.02 -0.09 0.14 -0.04 3.95 3.98 2dlkA3 SER 5 HB3 0.02 0.02 -0.03 -0.04 3.93 3.90 2dlkA3 SER 6 H 0.01 0.13 0.18 -0.55 8.46 8.24 2dlkA3 SER 6 HA 0.01 0.06 0.65 -0.75 4.49 4.46 2dlkA3 SER 6 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 2dlkA3 SER 6 HB3 0.02 -0.02 0.17 -0.04 3.93 4.05 2dlkA3 GLY 7 H 0.01 0.09 0.13 -0.55 8.43 8.11 2dlkA3 GLY 7 HA2 0.05 0.22 0.58 -0.51 4.01 4.35 2dlkA3 GLY 7 HA3 0.02 -0.08 0.07 -0.51 4.01 3.51 2dlkA3 MET 8 H 0.11 0.62 0.25 -0.55 8.47 8.90 2dlkA3 MET 8 HA 0.06 0.22 0.97 -0.75 4.52 5.02 2dlkA3 MET 8 HB2 0.11 -0.02 0.13 -0.04 2.15 2.33 2dlkA3 MET 8 HB3 0.09 0.07 0.02 -0.04 2.03 2.17 2dlkA3 MET 8 HG2 0.05 0.04 -0.04 -0.04 2.63 2.65 2dlkA3 MET 8 HG3 0.06 0.05 -0.23 -0.04 2.56 2.40 2dlkA3 MET 8 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 2dlkA3 PRO 9 HA 0.08 0.18 0.49 -0.51 4.44 4.68 2dlkA3 PRO 9 HB2 0.07 0.11 -0.08 -0.04 2.28 2.34 2dlkA3 PRO 9 HB3 0.04 -0.01 -0.01 -0.04 2.02 2.00 2dlkA3 PRO 9 HG2 0.06 0.03 -0.03 -0.04 2.03 2.05 2dlkA3 PRO 9 HG3 0.04 0.04 0.01 -0.04 2.03 2.07 2dlkA3 PRO 9 HD2 0.06 0.09 0.22 -0.04 3.68 4.00 2dlkA3 PRO 9 HD3 0.04 0.17 0.12 -0.04 3.65 3.93 2dlkA3 CYS 10 H 0.17 0.32 0.31 -0.55 8.50 8.75 2dlkA3 CYS 10 HA 0.25 0.02 0.57 -0.75 4.58 4.66 2dlkA3 CYS 10 HB2 0.40 0.05 0.16 -0.04 2.97 3.54 2dlkA3 CYS 10 HB3 0.30 -0.05 0.14 -0.04 2.97 3.33 2dlkA3 ASP 11 H 0.15 0.11 0.18 -0.55 8.40 8.29 2dlkA3 ASP 11 HA 0.06 0.08 0.32 -0.75 4.63 4.34 2dlkA3 ASP 11 HB2 0.07 0.00 0.14 -0.04 2.71 2.89 2dlkA3 ASP 11 HB3 0.08 -0.02 0.05 -0.04 2.70 2.76 2dlkA3 PHE 12 H 0.19 -0.05 -0.19 -0.55 8.34 7.73 2dlkA3 PHE 12 HA -0.10 0.09 0.40 -0.75 4.62 4.25 2dlkA3 PHE 12 HB2 -0.49 -0.05 0.10 -0.04 3.15 2.67 2dlkA3 PHE 12 HB3 -0.27 -0.09 0.01 -0.04 3.06 2.68 2dlkA3 PHE 12 HD2 -0.17 -0.04 -0.04 -0.04 7.28 6.98 2dlkA3 PHE 12 HE2 -0.04 0.00 0.02 -0.04 7.38 7.32 2dlkA3 PHE 12 HZ -0.03 -0.01 0.01 -0.04 7.32 7.25 2dlkA3 PRO 13 HA -0.04 0.09 0.46 -0.51 4.44 4.43 2dlkA3 PRO 13 HB2 -0.14 0.02 0.00 -0.04 2.28 2.12 2dlkA3 PRO 13 HB3 -0.15 0.05 0.14 -0.04 2.02 2.02 2dlkA3 PRO 13 HG2 -0.63 0.02 0.09 -0.04 2.03 1.47 2dlkA3 PRO 13 HG3 -0.38 0.04 0.10 -0.04 2.03 1.75 2dlkA3 PRO 13 HD2 -1.77 0.06 0.24 -0.04 3.68 2.16 2dlkA3 PRO 13 HD3 -0.43 0.20 0.23 -0.04 3.65 3.61 2dlkA3 GLY 14 H 0.03 0.15 0.10 -0.55 8.43 8.16 2dlkA3 GLY 14 HA2 0.06 0.02 0.35 -0.51 4.01 3.93 2dlkA3 GLY 14 HA3 0.11 0.13 0.46 -0.51 4.01 4.20 2dlkA3 CYS 15 H 0.32 0.53 -0.83 -0.55 8.50 7.97 2dlkA3 CYS 15 HA 0.23 0.03 0.26 -0.75 4.58 4.34 2dlkA3 CYS 15 HB2 0.52 0.04 -0.02 -0.04 2.97 3.46 2dlkA3 CYS 15 HB3 0.32 0.07 0.04 -0.04 2.97 3.35 2dlkA3 GLY 16 H 0.14 0.17 -0.18 -0.55 8.43 8.02 2dlkA3 GLY 16 HA2 0.05 -0.02 0.25 -0.51 4.01 3.78 2dlkA3 GLY 16 HA3 0.04 0.15 0.44 -0.51 4.01 4.13 2dlkA3 ARG 17 H 0.11 0.04 0.02 -0.55 8.46 8.08 2dlkA3 ARG 17 HA -0.17 0.24 0.93 -0.75 4.34 4.59 2dlkA3 ARG 17 HB2 0.12 -0.08 0.00 -0.04 1.90 1.90 2dlkA3 ARG 17 HB3 -0.42 0.02 -0.08 -0.04 1.80 1.28 2dlkA3 ARG 17 HG2 -0.13 0.11 -0.10 -0.04 1.67 1.51 2dlkA3 ARG 17 HG3 0.02 0.05 -0.28 -0.04 1.67 1.42 2dlkA3 ARG 17 HD2 -0.32 -0.05 -0.07 -0.04 3.22 2.74 2dlkA3 ARG 17 HD3 -0.23 -0.02 -0.05 -0.04 3.22 2.89 2dlkA3 ILE 18 H -0.45 0.24 0.14 -0.55 8.25 7.63 2dlkA3 ILE 18 HA -0.03 0.37 0.83 -0.75 4.18 4.60 2dlkA3 ILE 18 HB -0.16 -0.00 -0.05 -0.04 1.89 1.63 2dlkA3 ILE 18 HG12 -0.01 0.02 -0.33 -0.04 1.49 1.13 2dlkA3 ILE 18 HG13 -0.07 -0.07 -0.54 -0.04 1.21 0.49 2dlkA3 ILE 18 HG23 -0.02 -0.00 -0.42 -0.04 0.93 0.45 2dlkA3 ILE 18 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.67 2dlkA3 PHE 19 H 0.21 0.64 0.22 -0.55 8.34 8.85 2dlkA3 PHE 19 HA -0.01 0.14 0.85 -0.75 4.62 4.84 2dlkA3 PHE 19 HB2 0.06 0.07 0.01 -0.04 3.15 3.25 2dlkA3 PHE 19 HB3 0.06 -0.09 0.05 -0.04 3.06 3.04 2dlkA3 PHE 19 HD2 -0.04 0.09 -0.12 -0.04 7.28 7.18 2dlkA3 PHE 19 HE2 -0.14 0.03 -0.18 -0.04 7.38 7.05 2dlkA3 PHE 19 HZ -0.85 0.02 -0.12 -0.04 7.32 6.33 2dlkA3 SER 20 H 0.13 0.13 0.13 -0.55 8.46 8.31 2dlkA3 SER 20 HA 0.07 0.15 0.41 -0.75 4.49 4.37 2dlkA3 SER 20 HB2 0.06 0.07 -0.03 -0.04 3.95 4.00 2dlkA3 SER 20 HB3 0.05 0.05 0.05 -0.04 3.93 4.04 2dlkA3 ASN 21 H 0.20 0.02 0.06 -0.55 8.53 8.26 2dlkA3 ASN 21 HA 0.06 0.22 0.67 -0.75 4.76 4.95 2dlkA3 ASN 21 HB2 0.04 -0.12 0.03 -0.04 2.88 2.79 2dlkA3 ASN 21 HB3 -0.02 0.00 0.11 -0.04 2.79 2.84 2dlkA3 ASN 21 HD21 0.05 0.07 -0.01 -0.04 7.03 7.10 2dlkA3 ASN 21 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 2dlkA3 ARG 22 H 0.02 0.21 0.18 -0.55 8.46 8.31 2dlkA3 ARG 22 HA 0.03 0.17 0.45 -0.75 4.34 4.24 2dlkA3 ARG 22 HB2 0.02 0.09 0.15 -0.04 1.90 2.12 2dlkA3 ARG 22 HB3 -0.00 -0.01 0.07 -0.04 1.80 1.81 2dlkA3 ARG 22 HG2 0.03 0.05 0.05 -0.04 1.67 1.75 2dlkA3 ARG 22 HG3 0.02 0.06 0.02 -0.04 1.67 1.73 2dlkA3 ARG 22 HD2 0.00 0.02 -0.15 -0.04 3.22 3.05 2dlkA3 ARG 22 HD3 0.00 -0.18 -0.11 -0.04 3.22 2.89 2dlkA3 GLN 23 H -0.05 0.11 -0.02 -0.55 8.47 7.96 2dlkA3 GLN 23 HA -0.05 0.09 0.32 -0.75 4.36 3.96 2dlkA3 GLN 23 HB2 -0.26 -0.07 0.06 -0.04 2.15 1.84 2dlkA3 GLN 23 HB3 -0.23 0.08 -0.05 -0.04 2.02 1.78 2dlkA3 GLN 23 HG2 -0.12 0.06 0.03 -0.04 2.40 2.33 2dlkA3 GLN 23 HG3 -0.07 0.05 0.05 -0.04 2.39 2.38 2dlkA3 GLN 23 HE21 -0.03 0.05 0.01 -0.04 6.97 6.96 2dlkA3 GLN 23 HE22 -0.02 0.04 0.04 -0.04 7.69 7.70 2dlkA3 TYR 24 H -0.11 0.05 -0.47 -0.55 8.29 7.20 2dlkA3 TYR 24 HA -0.13 0.07 0.37 -0.75 4.56 4.11 2dlkA3 TYR 24 HB2 0.01 0.06 0.06 -0.04 3.06 3.14 2dlkA3 TYR 24 HB3 -0.03 0.06 -0.06 -0.04 2.98 2.91 2dlkA3 TYR 24 HD2 -0.10 -0.04 0.02 -0.04 7.15 6.98 2dlkA3 TYR 24 HE2 -0.10 0.03 -0.01 -0.04 6.85 6.73 2dlkA3 LEU 25 H -0.05 0.30 -0.10 -0.55 8.37 7.97 2dlkA3 LEU 25 HA -1.16 0.01 0.30 -0.75 4.35 2.75 2dlkA3 LEU 25 HB2 -0.06 0.06 0.09 -0.04 1.64 1.69 2dlkA3 LEU 25 HB3 -0.04 0.07 0.21 -0.04 1.64 1.84 2dlkA3 LEU 25 HG -0.01 -0.04 -0.29 -0.04 1.64 1.27 2dlkA3 LEU 25 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 2dlkA3 LEU 25 HD23 0.08 0.02 -0.03 -0.04 0.89 0.91 2dlkA3 ASN 26 H -0.04 0.62 -0.18 -0.55 8.53 8.39 2dlkA3 ASN 26 HA 0.01 0.01 0.41 -0.75 4.76 4.44 2dlkA3 ASN 26 HB2 0.00 0.01 0.04 -0.04 2.88 2.89 2dlkA3 ASN 26 HB3 0.02 0.07 0.05 -0.04 2.79 2.89 2dlkA3 ASN 26 HD21 0.02 0.00 -0.05 -0.04 7.03 6.96 2dlkA3 ASN 26 HD22 0.02 0.01 -0.04 -0.04 7.74 7.68 2dlkA3 HIS 27 H 0.06 0.59 -0.05 -0.55 8.41 8.48 2dlkA3 HIS 27 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 2dlkA3 HIS 27 HB2 -0.11 -0.02 0.12 -0.04 3.26 3.21 2dlkA3 HIS 27 HB3 -0.06 0.09 0.22 -0.04 3.20 3.41 2dlkA3 HIS 27 HD2 -0.24 -0.01 -0.00 -0.04 6.97 6.67 2dlkA3 HIS 27 HE1 -0.68 -0.00 -0.05 -0.04 7.75 6.97 2dlkA3 HIS 28 H 0.06 0.69 -0.32 -0.55 8.41 8.29 2dlkA3 HIS 28 HA 0.05 -0.00 0.49 -0.75 4.63 4.41 2dlkA3 HIS 28 HB2 -0.08 -0.04 0.04 -0.04 3.26 3.13 2dlkA3 HIS 28 HB3 -0.42 0.21 0.15 -0.04 3.20 3.10 2dlkA3 HIS 28 HD2 0.04 0.03 -0.04 -0.04 6.97 6.95 2dlkA3 HIS 28 HE1 -0.14 0.05 -0.05 -0.04 7.75 7.56 2dlkA3 LYS 29 H -0.02 0.56 0.01 -0.55 8.42 8.42 2dlkA3 LYS 29 HA -0.16 -0.04 0.46 -0.75 4.32 3.82 2dlkA3 LYS 29 HB2 0.04 0.09 0.15 -0.04 1.87 2.11 2dlkA3 LYS 29 HB3 0.08 -0.00 0.04 -0.04 1.79 1.87 2dlkA3 LYS 29 HG2 0.24 -0.10 0.06 -0.04 1.46 1.62 2dlkA3 LYS 29 HG3 0.18 0.13 0.14 -0.04 1.46 1.86 2dlkA3 LYS 29 HD2 0.09 -0.04 -0.11 -0.04 1.69 1.59 2dlkA3 LYS 29 HD3 0.05 -0.00 -0.03 -0.04 1.68 1.66 2dlkA3 LYS 29 HE2 0.10 0.04 0.02 -0.04 2.99 3.11 2dlkA3 LYS 29 HE3 0.11 -0.17 0.06 -0.04 2.99 2.95 2dlkA3 LYS 30 H 0.00 0.68 -0.15 -0.55 8.42 8.41 2dlkA3 LYS 30 HA -0.00 0.05 0.38 -0.75 4.32 3.99 2dlkA3 LYS 30 HB2 0.03 -0.01 0.02 -0.04 1.87 1.87 2dlkA3 LYS 30 HB3 0.10 0.05 0.00 -0.04 1.79 1.90 2dlkA3 LYS 30 HG2 -0.06 -0.00 0.08 -0.04 1.46 1.44 2dlkA3 LYS 30 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 2dlkA3 LYS 30 HD2 0.06 -0.02 -0.05 -0.04 1.69 1.64 2dlkA3 LYS 30 HD3 0.03 0.00 -0.06 -0.04 1.68 1.62 2dlkA3 LYS 30 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2dlkA3 LYS 30 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 2dlkA3 TYR 31 H 0.04 0.17 -0.59 -0.55 8.29 7.37 2dlkA3 TYR 31 HA -0.17 0.10 0.78 -0.75 4.56 4.51 2dlkA3 TYR 31 HB2 -0.20 0.15 0.30 -0.04 3.06 3.27 2dlkA3 TYR 31 HB3 -0.13 -0.06 0.02 -0.04 2.98 2.77 2dlkA3 TYR 31 HD2 -0.24 -0.02 -0.08 -0.04 7.15 6.76 2dlkA3 TYR 31 HE2 -0.13 -0.04 -0.02 -0.04 6.85 6.62 2dlkA3 GLN 32 H -0.13 0.44 0.26 -0.55 8.47 8.50 2dlkA3 GLN 32 HA -0.15 0.03 0.46 -0.75 4.36 3.95 2dlkA3 GLN 32 HB2 -0.88 0.07 0.18 -0.04 2.15 1.48 2dlkA3 GLN 32 HB3 -0.41 -0.00 0.02 -0.04 2.02 1.59 2dlkA3 GLN 32 HG2 0.06 -0.04 0.13 -0.04 2.40 2.51 2dlkA3 GLN 32 HG3 0.22 -0.03 0.04 -0.04 2.39 2.58 2dlkA3 GLN 32 HE21 0.08 -0.03 -0.00 -0.04 6.97 6.98 2dlkA3 GLN 32 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2dlkA3 HIS 33 H -0.48 0.19 0.06 -0.55 8.41 7.64 2dlkA3 HIS 33 HA -0.30 0.10 0.52 -0.75 4.63 4.20 2dlkA3 HIS 33 HB2 -0.22 0.06 0.23 -0.04 3.26 3.29 2dlkA3 HIS 33 HB3 -0.28 -0.04 0.19 -0.04 3.20 3.03 2dlkA3 HIS 33 HD2 -0.18 -0.08 0.02 -0.04 6.97 6.68 2dlkA3 HIS 33 HE1 -0.35 0.02 -0.04 -0.04 7.75 7.34 2dlkA3 ILE 34 H -0.10 0.08 -1.48 -0.55 8.25 6.20 2dlkA3 ILE 34 HA 0.01 -0.07 0.29 -0.75 4.18 3.66 2dlkA3 ILE 34 HB -0.12 0.15 -0.03 -0.04 1.89 1.86 2dlkA3 ILE 34 HG12 -0.02 -0.30 -0.02 -0.04 1.49 1.11 2dlkA3 ILE 34 HG13 -0.06 -0.11 0.18 -0.04 1.21 1.17 2dlkA3 ILE 34 HG23 -0.09 -0.06 -0.10 -0.04 0.93 0.64 2dlkA3 ILE 34 HD13 -0.15 -0.01 0.10 -0.04 0.88 0.78 2dlkA3 HIS 35 H 0.16 0.03 0.18 -0.55 8.41 8.25 2dlkA3 HIS 35 HA -0.01 0.06 0.39 -0.75 4.63 4.32 2dlkA3 HIS 35 HB2 -0.01 -0.09 0.17 -0.04 3.26 3.29 2dlkA3 HIS 35 HB3 -0.00 -0.02 0.02 -0.04 3.20 3.15 2dlkA3 HIS 35 HD2 0.00 0.10 0.09 -0.04 6.97 7.12 2dlkA3 HIS 35 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 2dlkA3 GLN 36 H 0.07 -0.07 -0.25 -0.55 8.47 7.68 2dlkA3 GLN 36 HA 0.02 0.04 0.50 -0.75 4.36 4.17 2dlkA3 GLN 36 HB2 0.03 -0.04 0.04 -0.04 2.15 2.14 2dlkA3 GLN 36 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 2dlkA3 GLN 36 HG2 0.08 -0.04 0.05 -0.04 2.40 2.44 2dlkA3 GLN 36 HG3 0.05 -0.00 0.08 -0.04 2.39 2.48 2dlkA3 GLN 36 HE21 0.05 0.05 -0.07 -0.04 6.97 6.96 2dlkA3 GLN 36 HE22 0.09 -0.01 -0.10 -0.04 7.69 7.62 2dlkA3 LYS 37 H -0.05 0.04 0.20 -0.55 8.42 8.06 2dlkA3 LYS 37 HA -0.08 0.31 0.95 -0.75 4.32 4.74 2dlkA3 LYS 37 HB2 -0.13 0.03 0.08 -0.04 1.87 1.81 2dlkA3 LYS 37 HB3 -0.09 0.04 -0.01 -0.04 1.79 1.69 2dlkA3 LYS 37 HG2 -0.32 -0.03 -0.24 -0.04 1.46 0.83 2dlkA3 LYS 37 HG3 -0.27 0.01 -0.09 -0.04 1.46 1.07 2dlkA3 LYS 37 HD2 -0.09 -0.07 0.13 -0.04 1.69 1.62 2dlkA3 LYS 37 HD3 -0.19 -0.05 0.03 -0.04 1.68 1.42 2dlkA3 LYS 37 HE2 -0.12 -0.00 -0.00 -0.04 2.99 2.82 2dlkA3 LYS 37 HE3 -0.07 0.08 0.00 -0.04 2.99 2.96 2dlkA3 SER 38 H -0.10 0.18 0.17 -0.55 8.46 8.16 2dlkA3 SER 38 HA -0.03 0.19 0.96 -0.75 4.49 4.85 2dlkA3 SER 38 HB2 -0.06 -0.02 -0.15 -0.04 3.95 3.68 2dlkA3 SER 38 HB3 -0.10 -0.01 -0.03 -0.04 3.93 3.75 2dlkA3 PHE 39 H 0.24 0.35 0.28 -0.55 8.34 8.67 2dlkA3 PHE 39 HA 0.02 0.10 0.49 -0.75 4.62 4.48 2dlkA3 PHE 39 HB2 0.11 -0.04 0.09 -0.04 3.15 3.27 2dlkA3 PHE 39 HB3 0.10 0.05 0.06 -0.04 3.06 3.22 2dlkA3 PHE 39 HD2 0.05 0.03 0.06 -0.04 7.28 7.37 2dlkA3 PHE 39 HE2 0.03 -0.02 0.04 -0.04 7.38 7.39 2dlkA3 PHE 39 HZ 0.03 -0.00 0.01 -0.04 7.32 7.31 2dlkA3 SER 40 H 0.27 0.19 0.19 -0.55 8.46 8.55 2dlkA3 SER 40 HA 0.05 0.13 0.91 -0.75 4.49 4.83 2dlkA3 SER 40 HB2 0.06 -0.03 0.03 -0.04 3.95 3.96 2dlkA3 SER 40 HB3 0.04 0.09 -0.06 -0.04 3.93 3.96 2dlkA3 CYS 41 H 0.05 0.18 0.13 -0.55 8.50 8.32 2dlkA3 CYS 41 HA 0.17 0.14 0.61 -0.75 4.58 4.75 2dlkA3 CYS 41 HB2 0.22 0.18 0.17 -0.04 2.97 3.49 2dlkA3 CYS 41 HB3 0.11 -0.08 0.21 -0.04 2.97 3.17 2dlkA3 PRO 42 HA 0.04 0.11 0.36 -0.51 4.44 4.43 2dlkA3 PRO 42 HB2 -0.01 0.01 0.13 -0.04 2.28 2.37 2dlkA3 PRO 42 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2dlkA3 PRO 42 HG2 -0.07 0.02 0.01 -0.04 2.03 1.94 2dlkA3 PRO 42 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 2dlkA3 PRO 42 HD2 0.08 0.05 0.24 -0.04 3.68 4.01 2dlkA3 PRO 42 HD3 0.08 0.22 0.27 -0.04 3.65 4.18 2dlkA3 GLU 43 H 0.06 0.01 -0.99 -0.55 8.60 7.13 2dlkA3 GLU 43 HA 0.03 0.27 0.95 -0.75 4.29 4.78 2dlkA3 GLU 43 HB2 0.16 -0.05 0.05 -0.04 2.09 2.21 2dlkA3 GLU 43 HB3 0.12 -0.11 0.01 -0.04 1.99 1.98 2dlkA3 GLU 43 HG2 -0.13 -0.02 -0.33 -0.04 2.34 1.82 2dlkA3 GLU 43 HG3 -0.37 0.02 -0.04 -0.04 2.34 1.91 2dlkA3 PRO 44 HA 0.03 0.14 0.42 -0.51 4.44 4.52 2dlkA3 PRO 44 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 2dlkA3 PRO 44 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 2dlkA3 PRO 44 HG2 0.03 -0.07 0.15 -0.04 2.03 2.10 2dlkA3 PRO 44 HG3 0.02 0.10 0.10 -0.04 2.03 2.20 2dlkA3 PRO 44 HD2 0.04 0.07 0.27 -0.04 3.68 4.01 2dlkA3 PRO 44 HD3 0.03 0.28 0.18 -0.04 3.65 4.10 2dlkA3 ALA 45 H 0.05 0.12 -0.00 -0.55 8.40 8.02 2dlkA3 ALA 45 HA 0.03 0.11 0.37 -0.75 4.34 4.10 2dlkA3 ALA 45 HB3 0.05 0.01 0.03 -0.04 1.41 1.45 2dlkA3 CYS 46 H 0.11 -0.06 -0.37 -0.55 8.50 7.64 2dlkA3 CYS 46 HA 0.09 0.05 0.27 -0.75 4.58 4.24 2dlkA3 CYS 46 HB2 0.35 -0.03 0.03 -0.04 2.97 3.27 2dlkA3 CYS 46 HB3 0.20 0.04 0.04 -0.04 2.97 3.21 2dlkA3 GLY 47 H 0.06 0.27 -0.25 -0.55 8.43 7.96 2dlkA3 GLY 47 HA2 -0.00 -0.01 0.30 -0.51 4.01 3.79 2dlkA3 GLY 47 HA3 -0.00 0.10 0.32 -0.51 4.01 3.92 2dlkA3 LYS 48 H -0.03 0.08 -0.06 -0.55 8.42 7.86 2dlkA3 LYS 48 HA -0.23 0.17 0.86 -0.75 4.32 4.36 2dlkA3 LYS 48 HB2 -0.13 -0.11 -0.03 -0.04 1.87 1.56 2dlkA3 LYS 48 HB3 -0.42 0.01 -0.06 -0.04 1.79 1.27 2dlkA3 LYS 48 HG2 -0.07 0.06 -0.04 -0.04 1.46 1.37 2dlkA3 LYS 48 HG3 0.01 0.26 -0.57 -0.04 1.46 1.11 2dlkA3 LYS 48 HD2 0.20 -0.09 -0.10 -0.04 1.69 1.67 2dlkA3 LYS 48 HD3 0.07 -0.04 -0.06 -0.04 1.68 1.61 2dlkA3 LYS 48 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2dlkA3 LYS 48 HE3 0.05 0.12 -0.03 -0.04 2.99 3.10 2dlkA3 SER 49 H -0.40 0.19 0.11 -0.55 8.46 7.81 2dlkA3 SER 49 HA -0.34 0.16 0.89 -0.75 4.49 4.45 2dlkA3 SER 49 HB2 -0.12 0.26 0.10 -0.04 3.95 4.15 2dlkA3 SER 49 HB3 -0.14 -0.05 -0.01 -0.04 3.93 3.69 2dlkA3 PHE 50 H -0.01 0.48 0.12 -0.55 8.34 8.38 2dlkA3 PHE 50 HA -0.08 0.14 0.69 -0.75 4.62 4.62 2dlkA3 PHE 50 HB2 0.03 -0.05 -0.18 -0.04 3.15 2.91 2dlkA3 PHE 50 HB3 -0.03 -0.07 -0.02 -0.04 3.06 2.90 2dlkA3 PHE 50 HD2 0.04 -0.03 -0.15 -0.04 7.28 7.09 2dlkA3 PHE 50 HE2 -0.23 0.03 -0.15 -0.04 7.38 6.98 2dlkA3 PHE 50 HZ -0.87 0.01 -0.17 -0.04 7.32 6.24 2dlkA3 ASN 51 H -0.18 0.14 0.11 -0.55 8.53 8.05 2dlkA3 ASN 51 HA -0.15 0.17 0.55 -0.75 4.76 4.58 2dlkA3 ASN 51 HB2 -0.92 -0.09 0.15 -0.04 2.88 1.98 2dlkA3 ASN 51 HB3 -0.68 0.06 -0.03 -0.04 2.79 2.10 2dlkA3 ASN 51 HD21 -0.27 0.02 -0.04 -0.04 7.03 6.71 2dlkA3 ASN 51 HD22 -0.18 0.11 -0.08 -0.04 7.74 7.56 2dlkA3 PHE 52 H -0.57 0.06 0.04 -0.55 8.34 7.31 2dlkA3 PHE 52 HA 0.00 0.22 0.79 -0.75 4.62 4.88 2dlkA3 PHE 52 HB2 -0.33 -0.08 0.18 -0.04 3.15 2.87 2dlkA3 PHE 52 HB3 -0.07 0.03 0.09 -0.04 3.06 3.06 2dlkA3 PHE 52 HD2 -0.24 0.03 -0.02 -0.04 7.28 7.01 2dlkA3 PHE 52 HE2 -0.10 0.05 -0.01 -0.04 7.38 7.28 2dlkA3 PHE 52 HZ -0.16 0.05 0.00 -0.04 7.32 7.17 2dlkA3 LYS 53 H 0.24 0.36 0.17 -0.55 8.42 8.63 2dlkA3 LYS 53 HA -0.06 0.06 0.27 -0.75 4.32 3.84 2dlkA3 LYS 53 HB2 -0.39 0.04 0.02 -0.04 1.87 1.50 2dlkA3 LYS 53 HB3 0.10 0.11 0.15 -0.04 1.79 2.11 2dlkA3 LYS 53 HG2 0.10 -0.07 0.09 -0.04 1.46 1.54 2dlkA3 LYS 53 HG3 -0.01 0.03 -0.12 -0.04 1.46 1.31 2dlkA3 LYS 53 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 2dlkA3 LYS 53 HD3 0.14 0.05 0.04 -0.04 1.68 1.87 2dlkA3 LYS 53 HE2 0.04 -0.00 0.01 -0.04 2.99 3.01 2dlkA3 LYS 53 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2dlkA3 LYS 54 H 0.08 0.06 -0.48 -0.55 8.42 7.53 2dlkA3 LYS 54 HA 0.01 0.06 0.31 -0.75 4.32 3.95 2dlkA3 LYS 54 HB2 0.06 0.03 0.07 -0.04 1.87 1.99 2dlkA3 LYS 54 HB3 0.19 -0.04 0.04 -0.04 1.79 1.94 2dlkA3 LYS 54 HG2 0.13 0.02 -0.04 -0.04 1.46 1.53 2dlkA3 LYS 54 HG3 0.13 0.01 -0.36 -0.04 1.46 1.20 2dlkA3 LYS 54 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2dlkA3 LYS 54 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2dlkA3 LYS 54 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 2dlkA3 LYS 54 HE3 -0.01 -0.01 0.10 -0.04 2.99 3.03 2dlkA3 HIS 55 H 0.22 0.44 -0.17 -0.55 8.41 8.36 2dlkA3 HIS 55 HA -0.14 0.03 0.44 -0.75 4.63 4.19 2dlkA3 HIS 55 HB2 -0.16 0.02 0.06 -0.04 3.26 3.15 2dlkA3 HIS 55 HB3 -0.46 0.03 -0.03 -0.04 3.20 2.70 2dlkA3 HIS 55 HD2 0.07 -0.12 -0.03 -0.04 6.97 6.85 2dlkA3 HIS 55 HE1 0.17 0.03 0.02 -0.04 7.75 7.92 2dlkA3 LEU 56 H -0.10 0.20 -0.17 -0.55 8.37 7.75 2dlkA3 LEU 56 HA -0.33 0.00 0.24 -0.75 4.35 3.50 2dlkA3 LEU 56 HB2 0.14 -0.07 -0.00 -0.04 1.64 1.67 2dlkA3 LEU 56 HB3 -0.18 0.16 0.12 -0.04 1.64 1.70 2dlkA3 LEU 56 HG -0.07 0.02 -0.21 -0.04 1.64 1.35 2dlkA3 LEU 56 HD13 0.24 0.00 -0.09 -0.04 0.93 1.04 2dlkA3 LEU 56 HD23 -0.46 -0.01 -0.02 -0.04 0.89 0.36 2dlkA3 LYS 57 H -0.09 0.37 -0.77 -0.55 8.42 7.38 2dlkA3 LYS 57 HA -0.06 0.07 0.52 -0.75 4.32 4.09 2dlkA3 LYS 57 HB2 -0.07 -0.05 0.03 -0.04 1.87 1.74 2dlkA3 LYS 57 HB3 -0.05 0.23 0.24 -0.04 1.79 2.17 2dlkA3 LYS 57 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.34 2dlkA3 LYS 57 HG3 -0.04 0.01 -0.29 -0.04 1.46 1.10 2dlkA3 LYS 57 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 2dlkA3 LYS 57 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2dlkA3 LYS 57 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 2dlkA3 LYS 57 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 2dlkA3 GLU 58 H -0.06 0.36 0.17 -0.55 8.60 8.52 2dlkA3 GLU 58 HA -0.05 0.03 0.37 -0.75 4.29 3.89 2dlkA3 GLU 58 HB2 -0.06 -0.01 0.08 -0.04 2.09 2.06 2dlkA3 GLU 58 HB3 -0.06 0.01 0.16 -0.04 1.99 2.05 2dlkA3 GLU 58 HG2 -0.14 0.10 0.20 -0.04 2.34 2.46 2dlkA3 GLU 58 HG3 -0.09 0.02 -0.26 -0.04 2.34 1.96 2dlkA3 HIS 59 H -0.08 0.71 -0.34 -0.55 8.41 8.16 2dlkA3 HIS 59 HA -0.06 -0.01 0.33 -0.75 4.63 4.13 2dlkA3 HIS 59 HB2 -0.48 -0.04 -0.07 -0.04 3.26 2.63 2dlkA3 HIS 59 HB3 -0.26 0.11 -0.02 -0.04 3.20 2.99 2dlkA3 HIS 59 HD2 0.24 0.06 -0.06 -0.04 6.97 7.16 2dlkA3 HIS 59 HE1 0.18 0.01 -0.08 -0.04 7.75 7.81 2dlkA3 MET 60 H -0.01 0.45 -0.20 -0.55 8.47 8.15 2dlkA3 MET 60 HA -0.13 -0.05 0.34 -0.75 4.52 3.93 2dlkA3 MET 60 HB2 -0.04 0.29 0.16 -0.04 2.15 2.52 2dlkA3 MET 60 HB3 -0.05 -0.06 0.02 -0.04 2.03 1.90 2dlkA3 MET 60 HG2 0.04 0.08 0.16 -0.04 2.63 2.86 2dlkA3 MET 60 HG3 -0.02 -0.01 0.10 -0.04 2.56 2.59 2dlkA3 MET 60 HE3 -0.08 -0.01 0.04 -0.04 2.10 2.01 2dlkA3 LYS 61 H -0.06 0.37 -0.78 -0.55 8.42 7.40 2dlkA3 LYS 61 HA -0.02 -0.00 0.33 -0.75 4.32 3.87 2dlkA3 LYS 61 HB2 -0.04 0.13 0.12 -0.04 1.87 2.05 2dlkA3 LYS 61 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 2dlkA3 LYS 61 HG2 -0.04 0.07 0.12 -0.04 1.46 1.56 2dlkA3 LYS 61 HG3 -0.03 -0.10 0.08 -0.04 1.46 1.37 2dlkA3 LYS 61 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 2dlkA3 LYS 61 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2dlkA3 LYS 61 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.78 2dlkA3 LYS 61 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 2dlkA3 LEU 62 H -0.09 0.63 -0.04 -0.55 8.37 8.33 2dlkA3 LEU 62 HA -0.05 0.00 0.38 -0.75 4.35 3.93 2dlkA3 LEU 62 HB2 -0.19 0.13 0.15 -0.04 1.64 1.68 2dlkA3 LEU 62 HB3 -0.11 -0.04 -0.00 -0.04 1.64 1.44 2dlkA3 LEU 62 HG -0.01 -0.04 0.05 -0.04 1.64 1.60 2dlkA3 LEU 62 HD13 0.06 0.01 0.11 -0.04 0.93 1.07 2dlkA3 LEU 62 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 2dlkA3 HIS 63 H -0.05 0.26 -0.24 -0.55 8.41 7.84 2dlkA3 HIS 63 HA -0.04 -0.00 0.39 -0.75 4.63 4.23 2dlkA3 HIS 63 HB2 -0.09 0.24 0.16 -0.04 3.26 3.53 2dlkA3 HIS 63 HB3 -0.04 -0.02 0.01 -0.04 3.20 3.10 2dlkA3 HIS 63 HD2 0.00 0.01 0.02 -0.04 6.97 6.95 2dlkA3 HIS 63 HE1 0.25 -0.03 -0.04 -0.04 7.75 7.89 2dlkA3 SER 64 H 0.04 0.36 -0.25 -0.55 8.46 8.06 2dlkA3 SER 64 HA 0.02 0.11 0.64 -0.75 4.49 4.52 2dlkA3 SER 64 HB2 0.01 -0.06 0.05 -0.04 3.95 3.91 2dlkA3 SER 64 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2dlkA3 ASP 65 H -0.01 0.32 -0.73 -0.55 8.40 7.44 2dlkA3 ASP 65 HA -0.01 -0.02 0.43 -0.75 4.63 4.28 2dlkA3 ASP 65 HB2 -0.03 -0.03 0.22 -0.04 2.71 2.83 2dlkA3 ASP 65 HB3 -0.02 -0.02 0.15 -0.04 2.70 2.77 2dlkA3 THR 66 H -0.00 0.16 -0.08 -0.55 8.28 7.81 2dlkA3 THR 66 HA 0.00 -0.05 0.41 -0.75 4.39 4.00 2dlkA3 THR 66 HB -0.00 -0.04 0.11 -0.04 4.32 4.34 2dlkA3 THR 66 HG23 0.01 0.03 -0.06 -0.04 1.22 1.17 2dlkA3 ARG 67 H 0.02 0.02 0.15 -0.55 8.46 8.09 2dlkA3 ARG 67 HA 0.03 0.18 0.57 -0.75 4.34 4.36 2dlkA3 ARG 67 HB2 0.05 -0.00 0.09 -0.04 1.90 1.99 2dlkA3 ARG 67 HB3 0.10 -0.12 0.02 -0.04 1.80 1.75 2dlkA3 ARG 67 HG2 0.04 0.03 0.06 -0.04 1.67 1.76 2dlkA3 ARG 67 HG3 0.03 0.07 0.04 -0.04 1.67 1.77 2dlkA3 ARG 67 HD2 0.06 0.01 0.02 -0.04 3.22 3.26 2dlkA3 ARG 67 HD3 0.11 -0.06 0.02 -0.04 3.22 3.26 2dlkA3 ASP 68 H 0.05 0.06 0.15 -0.55 8.40 8.11 2dlkA3 ASP 68 HA 0.05 0.22 0.63 -0.75 4.63 4.77 2dlkA3 ASP 68 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 2dlkA3 ASP 68 HB3 0.02 0.09 0.08 -0.04 2.70 2.85 2dlkA3 TYR 69 H 0.08 0.03 0.11 -0.55 8.29 7.96 2dlkA3 TYR 69 HA 0.00 0.02 0.29 -0.75 4.56 4.12 2dlkA3 TYR 69 HB2 0.00 -0.07 -0.30 -0.04 3.06 2.65 2dlkA3 TYR 69 HB3 0.00 0.15 0.12 -0.04 2.98 3.21 2dlkA3 TYR 69 HD2 0.00 -0.01 0.04 -0.04 7.15 7.14 2dlkA3 TYR 69 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2dlkA3 ILE 70 H 0.00 -0.05 -0.19 -0.55 8.25 7.47 2dlkA3 ILE 70 HA 0.05 0.13 0.54 -0.75 4.18 4.14 2dlkA3 ILE 70 HB 0.02 0.00 -0.01 -0.04 1.89 1.85 2dlkA3 ILE 70 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 2dlkA3 ILE 70 HG13 0.02 0.11 0.00 -0.04 1.21 1.29 2dlkA3 ILE 70 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.81 2dlkA3 ILE 70 HD13 0.03 0.00 0.04 -0.04 0.88 0.91 2dlkA3 CYS 71 H 0.03 0.09 0.15 -0.55 8.50 8.23 2dlkA3 CYS 71 HA 0.00 0.04 0.39 -0.75 4.58 4.25 2dlkA3 CYS 71 HB2 0.05 0.02 0.03 -0.04 2.97 3.03 2dlkA3 CYS 71 HB3 0.05 0.02 0.14 -0.04 2.97 3.14 2dlkA3 GLU 72 H 0.00 0.21 0.24 -0.55 8.60 8.50 2dlkA3 GLU 72 HA -0.02 0.13 0.70 -0.75 4.29 4.34 2dlkA3 GLU 72 HB2 -0.12 -0.04 0.02 -0.04 2.09 1.91 2dlkA3 GLU 72 HB3 -0.08 0.11 -0.17 -0.04 1.99 1.82 2dlkA3 GLU 72 HG2 -0.10 0.12 -0.02 -0.04 2.34 2.30 2dlkA3 GLU 72 HG3 -0.06 -0.04 -0.08 -0.04 2.34 2.12 2dlkA3 PHE 73 H -0.32 0.24 0.13 -0.55 8.34 7.84 2dlkA3 PHE 73 HA -0.02 0.14 0.80 -0.75 4.62 4.79 2dlkA3 PHE 73 HB2 -0.01 0.01 0.00 -0.04 3.15 3.11 2dlkA3 PHE 73 HB3 -0.01 0.03 -0.20 -0.04 3.06 2.84 2dlkA3 PHE 73 HD2 -0.01 -0.02 -0.19 -0.04 7.28 7.02 2dlkA3 PHE 73 HE2 -0.01 0.00 -0.00 -0.04 7.38 7.33 2dlkA3 PHE 73 HZ -0.00 0.00 0.01 -0.04 7.32 7.29 2dlkA3 SER 74 H 0.08 0.23 0.05 -0.55 8.46 8.28 2dlkA3 SER 74 HA -0.01 0.10 0.77 -0.75 4.49 4.60 2dlkA3 SER 74 HB2 -0.11 0.03 -0.16 -0.04 3.95 3.67 2dlkA3 SER 74 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.88 2dlkA3 GLY 75 H 0.09 0.10 0.09 -0.55 8.43 8.17 2dlkA3 GLY 75 HA2 0.05 0.10 0.58 -0.51 4.01 4.23 2dlkA3 GLY 75 HA3 0.05 0.02 0.32 -0.51 4.01 3.90 2dlkA3 PRO 76 HA 0.01 0.05 0.42 -0.51 4.44 4.41 2dlkA3 PRO 76 HB2 0.01 0.14 0.00 -0.04 2.28 2.39 2dlkA3 PRO 76 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 2dlkA3 PRO 76 HG2 0.01 0.03 -0.01 -0.04 2.03 2.03 2dlkA3 PRO 76 HG3 0.01 0.03 0.07 -0.04 2.03 2.09 2dlkA3 PRO 76 HD2 0.02 0.05 0.21 -0.04 3.68 3.92 2dlkA3 PRO 76 HD3 0.02 0.16 0.22 -0.04 3.65 4.01 2dlkA3 SER 77 H 0.00 0.07 0.15 -0.55 8.46 8.14 2dlkA3 SER 77 HA 0.01 0.05 0.54 -0.75 4.49 4.32 2dlkA3 SER 77 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 2dlkA3 SER 77 HB3 0.00 0.13 0.03 -0.04 3.93 4.05 2dlkA3 SER 78 H 0.01 0.05 0.16 -0.55 8.46 8.13 2dlkA3 SER 78 HA 0.00 0.15 0.47 -0.75 4.49 4.37 2dlkA3 SER 78 HB2 0.00 -0.08 0.13 -0.04 3.95 3.96 2dlkA3 SER 78 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 2dlkA3 GLY 79 H 0.00 0.15 0.05 -0.55 8.43 8.09 2dlkA3 GLY 79 HA2 0.00 0.04 0.14 -0.51 4.01 3.68 2dlkA3 GLY 79 HA3 0.00 0.25 0.59 -0.51 4.01 4.35