============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 11 0.840 -16.395 -13.703 -12.574 -99.200 -91.000 TYR 37 0.840 -1.003 -3.240 -3.743 -99.200 -91.000 HIS 38 0.900 -9.308 -1.775 -7.044 -99.200 -91.000 PHE 42 1.000 0.779 1.952 -4.220 -99.200 -91.000 HIS 48 0.900 -4.624 8.987 5.190 -99.200 -91.000 PHE 56 1.000 5.718 3.124 -3.649 -99.200 -91.000 HIS 65 0.900 4.976 5.597 6.191 -99.200 -91.000 PHE 70 1.000 11.687 6.989 3.800 -99.200 -91.000 HIS 71 0.900 13.027 12.354 1.386 -99.200 -91.000 PHE 74 1.000 12.021 6.496 7.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dloA18 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.61 2dloA18 GLY 1 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.64 2dloA18 SER 2 H -0.00 0.22 0.15 -0.55 8.46 8.29 2dloA18 SER 2 HA -0.00 0.06 0.43 -0.75 4.49 4.23 2dloA18 SER 2 HB2 -0.00 0.15 -0.31 -0.04 3.95 3.75 2dloA18 SER 2 HB3 -0.00 0.03 -0.09 -0.04 3.93 3.82 2dloA18 SER 3 H -0.00 0.12 0.16 -0.55 8.46 8.20 2dloA18 SER 3 HA -0.00 0.17 0.79 -0.75 4.49 4.70 2dloA18 SER 3 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2dloA18 SER 3 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 2dloA18 GLY 4 H -0.00 0.22 0.19 -0.55 8.43 8.30 2dloA18 GLY 4 HA2 0.00 0.04 0.41 -0.51 4.01 3.94 2dloA18 GLY 4 HA3 0.00 0.11 0.32 -0.51 4.01 3.92 2dloA18 SER 5 H 0.00 0.21 0.15 -0.55 8.46 8.28 2dloA18 SER 5 HA 0.00 0.17 1.00 -0.75 4.49 4.90 2dloA18 SER 5 HB2 0.00 0.02 0.14 -0.04 3.95 4.06 2dloA18 SER 5 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 2dloA18 SER 6 H 0.00 0.22 0.05 -0.55 8.46 8.19 2dloA18 SER 6 HA 0.00 0.09 0.63 -0.75 4.49 4.46 2dloA18 SER 6 HB2 0.00 0.11 -0.17 -0.04 3.95 3.86 2dloA18 SER 6 HB3 0.00 -0.01 0.01 -0.04 3.93 3.89 2dloA18 GLY 7 H 0.00 0.31 0.19 -0.55 8.43 8.39 2dloA18 GLY 7 HA2 0.00 0.13 0.46 -0.51 4.01 4.09 2dloA18 GLY 7 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 2dloA18 GLU 8 H 0.00 0.19 0.09 -0.55 8.60 8.33 2dloA18 GLU 8 HA 0.01 0.21 0.67 -0.75 4.29 4.42 2dloA18 GLU 8 HB2 0.00 -0.00 0.17 -0.04 2.09 2.22 2dloA18 GLU 8 HB3 0.01 0.04 0.23 -0.04 1.99 2.22 2dloA18 GLU 8 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 2dloA18 GLU 8 HG3 0.01 0.05 -0.01 -0.04 2.34 2.34 2dloA18 GLY 9 H 0.01 0.21 -0.70 -0.55 8.43 7.40 2dloA18 GLY 9 HA2 0.02 0.06 0.44 -0.51 4.01 4.01 2dloA18 GLY 9 HA3 0.02 0.01 0.29 -0.51 4.01 3.82 2dloA18 CYS 10 H 0.04 0.39 0.29 -0.55 8.50 8.67 2dloA18 CYS 10 HA 0.06 0.11 0.74 -0.75 4.58 4.73 2dloA18 CYS 10 HB2 0.04 0.02 -0.03 -0.04 2.97 2.96 2dloA18 CYS 10 HB3 0.04 -0.01 -0.04 -0.04 2.97 2.92 2dloA18 TYR 11 H 0.10 0.30 0.18 -0.55 8.29 8.32 2dloA18 TYR 11 HA -0.00 0.11 0.54 -0.75 4.56 4.46 2dloA18 TYR 11 HB2 0.00 0.10 -0.25 -0.04 3.06 2.88 2dloA18 TYR 11 HB3 0.00 -0.02 -0.13 -0.04 2.98 2.79 2dloA18 TYR 11 HD2 0.00 0.04 -0.01 -0.04 7.15 7.14 2dloA18 TYR 11 HE2 0.00 -0.00 -0.06 -0.04 6.85 6.75 2dloA18 VAL 12 H -1.08 0.24 0.12 -0.55 8.24 6.97 2dloA18 VAL 12 HA -0.22 0.10 0.64 -0.75 4.13 3.90 2dloA18 VAL 12 HB -0.12 0.05 -0.25 -0.04 2.12 1.76 2dloA18 VAL 12 HG13 -0.17 -0.01 -0.04 -0.04 0.97 0.71 2dloA18 VAL 12 HG23 -0.10 0.01 0.02 -0.04 0.95 0.84 2dloA18 ALA 13 H -0.18 0.31 0.18 -0.55 8.40 8.16 2dloA18 ALA 13 HA -0.15 0.11 0.42 -0.75 4.34 3.97 2dloA18 ALA 13 HB3 -0.15 0.02 -0.04 -0.04 1.41 1.20 2dloA18 THR 14 H -0.03 0.16 0.08 -0.55 8.28 7.94 2dloA18 THR 14 HA -0.03 0.10 0.49 -0.75 4.39 4.19 2dloA18 THR 14 HB -0.01 0.02 0.13 -0.04 4.32 4.42 2dloA18 THR 14 HG23 -0.02 0.01 0.03 -0.04 1.22 1.20 2dloA18 LEU 15 H -0.02 0.62 0.26 -0.55 8.37 8.67 2dloA18 LEU 15 HA 0.00 0.10 0.74 -0.75 4.35 4.44 2dloA18 LEU 15 HB2 0.03 0.14 -0.04 -0.04 1.64 1.72 2dloA18 LEU 15 HB3 0.04 0.06 -0.18 -0.04 1.64 1.51 2dloA18 LEU 15 HG -0.01 -0.01 -0.29 -0.04 1.64 1.30 2dloA18 LEU 15 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 2dloA18 LEU 15 HD23 0.14 0.01 -0.22 -0.04 0.89 0.77 2dloA18 GLU 16 H -0.01 0.14 0.10 -0.55 8.60 8.28 2dloA18 GLU 16 HA -0.04 0.10 0.53 -0.75 4.29 4.12 2dloA18 GLU 16 HB2 -0.04 -0.04 0.01 -0.04 2.09 1.98 2dloA18 GLU 16 HB3 -0.07 0.03 -0.00 -0.04 1.99 1.90 2dloA18 GLU 16 HG2 -0.03 0.03 -0.04 -0.04 2.34 2.26 2dloA18 GLU 16 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 2dloA18 LYS 17 H -0.08 0.17 0.17 -0.55 8.42 8.13 2dloA18 LYS 17 HA -0.08 0.12 0.84 -0.75 4.32 4.45 2dloA18 LYS 17 HB2 -0.07 -0.01 0.08 -0.04 1.87 1.83 2dloA18 LYS 17 HB3 -0.07 0.05 -0.21 -0.04 1.79 1.52 2dloA18 LYS 17 HG2 -0.02 -0.06 -0.37 -0.04 1.46 0.97 2dloA18 LYS 17 HG3 -0.03 0.06 -0.18 -0.04 1.46 1.27 2dloA18 LYS 17 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.57 2dloA18 LYS 17 HD3 -0.03 0.03 -0.15 -0.04 1.68 1.49 2dloA18 LYS 17 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.87 2dloA18 LYS 17 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2dloA18 CYS 18 H -0.22 0.77 0.28 -0.55 8.50 8.78 2dloA18 CYS 18 HA -0.35 0.20 0.51 -0.75 4.58 4.19 2dloA18 CYS 18 HB2 -1.11 0.11 0.19 -0.04 2.97 2.12 2dloA18 CYS 18 HB3 -0.25 -0.17 0.31 -0.04 2.97 2.82 2dloA18 ALA 19 H -0.59 0.43 0.40 -0.55 8.40 8.09 2dloA18 ALA 19 HA -0.15 0.16 0.56 -0.75 4.34 4.16 2dloA18 ALA 19 HB3 -0.40 0.02 0.17 -0.04 1.41 1.16 2dloA18 THR 20 H -0.06 -0.19 -0.73 -0.55 8.28 6.75 2dloA18 THR 20 HA 0.07 0.32 0.92 -0.75 4.39 4.95 2dloA18 THR 20 HB 0.11 -0.18 0.10 -0.04 4.32 4.31 2dloA18 THR 20 HG23 0.06 0.06 -0.07 -0.04 1.22 1.22 2dloA18 CYS 21 H 0.03 -0.10 0.10 -0.55 8.50 7.99 2dloA18 CYS 21 HA 0.03 0.28 0.78 -0.75 4.58 4.93 2dloA18 CYS 21 HB2 0.06 0.08 0.06 -0.04 2.97 3.14 2dloA18 CYS 21 HB3 0.08 0.02 0.02 -0.04 2.97 3.05 2dloA18 SER 22 H -0.02 -0.02 -0.06 -0.55 8.46 7.81 2dloA18 SER 22 HA -0.04 0.20 0.31 -0.75 4.49 4.20 2dloA18 SER 22 HB2 0.00 0.24 0.24 -0.04 3.95 4.40 2dloA18 SER 22 HB3 -0.01 -0.04 0.14 -0.04 3.93 3.98 2dloA18 GLN 23 H -0.03 -0.02 0.10 -0.55 8.47 7.98 2dloA18 GLN 23 HA 0.04 0.31 0.88 -0.75 4.36 4.84 2dloA18 GLN 23 HB2 0.24 -0.18 -0.05 -0.04 2.15 2.12 2dloA18 GLN 23 HB3 0.15 0.09 -0.05 -0.04 2.02 2.17 2dloA18 GLN 23 HG2 0.05 0.22 -0.51 -0.04 2.40 2.11 2dloA18 GLN 23 HG3 0.08 -0.06 -0.14 -0.04 2.39 2.23 2dloA18 GLN 23 HE21 0.04 0.20 0.14 -0.04 6.97 7.30 2dloA18 GLN 23 HE22 0.03 -0.04 0.03 -0.04 7.69 7.67 2dloA18 PRO 24 HA 0.02 0.10 0.42 -0.51 4.44 4.47 2dloA18 PRO 24 HB2 0.09 0.05 -0.15 -0.04 2.28 2.23 2dloA18 PRO 24 HB3 0.06 0.06 -0.02 -0.04 2.02 2.08 2dloA18 PRO 24 HG2 0.08 -0.01 0.05 -0.04 2.03 2.11 2dloA18 PRO 24 HG3 0.08 0.07 0.00 -0.04 2.03 2.14 2dloA18 PRO 24 HD2 0.07 0.09 0.19 -0.04 3.68 3.98 2dloA18 PRO 24 HD3 0.04 0.22 0.14 -0.04 3.65 4.01 2dloA18 ILE 25 H 0.02 0.56 0.28 -0.55 8.25 8.56 2dloA18 ILE 25 HA 0.29 -0.02 0.57 -0.75 4.18 4.27 2dloA18 ILE 25 HB 0.04 0.03 -0.00 -0.04 1.89 1.91 2dloA18 ILE 25 HG12 -0.27 -0.09 -0.09 -0.04 1.49 1.00 2dloA18 ILE 25 HG13 -0.13 0.04 0.08 -0.04 1.21 1.16 2dloA18 ILE 25 HG23 0.16 -0.10 -0.26 -0.04 0.93 0.69 2dloA18 ILE 25 HD13 -0.11 -0.01 -0.36 -0.04 0.88 0.36 2dloA18 LEU 26 H 0.09 -0.06 0.17 -0.55 8.37 8.02 2dloA18 LEU 26 HA 0.05 0.24 0.81 -0.75 4.35 4.69 2dloA18 LEU 26 HB2 0.02 -0.05 0.02 -0.04 1.64 1.59 2dloA18 LEU 26 HB3 0.02 0.03 -0.02 -0.04 1.64 1.64 2dloA18 LEU 26 HG 0.06 0.08 -0.49 -0.04 1.64 1.25 2dloA18 LEU 26 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 2dloA18 LEU 26 HD23 0.07 0.05 -0.21 -0.04 0.89 0.77 2dloA18 ASP 27 H 0.03 -0.07 0.15 -0.55 8.40 7.96 2dloA18 ASP 27 HA 0.01 0.14 0.48 -0.75 4.63 4.50 2dloA18 ASP 27 HB2 -0.02 -0.02 0.18 -0.04 2.71 2.81 2dloA18 ASP 27 HB3 0.00 -0.05 0.16 -0.04 2.70 2.77 2dloA18 ARG 28 H 0.05 0.07 0.06 -0.55 8.46 8.09 2dloA18 ARG 28 HA 0.03 0.21 0.63 -0.75 4.34 4.45 2dloA18 ARG 28 HB2 0.02 0.14 -0.09 -0.04 1.90 1.93 2dloA18 ARG 28 HB3 0.03 -0.08 -0.02 -0.04 1.80 1.69 2dloA18 ARG 28 HG2 0.03 -0.08 -0.34 -0.04 1.67 1.24 2dloA18 ARG 28 HG3 0.02 0.02 -0.11 -0.04 1.67 1.56 2dloA18 ARG 28 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 2dloA18 ARG 28 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 2dloA18 ILE 29 H 0.03 0.24 0.04 -0.55 8.25 8.01 2dloA18 ILE 29 HA 0.05 0.12 0.84 -0.75 4.18 4.43 2dloA18 ILE 29 HB 0.01 0.03 0.10 -0.04 1.89 2.00 2dloA18 ILE 29 HG12 0.02 -0.00 -0.14 -0.04 1.49 1.32 2dloA18 ILE 29 HG13 0.03 -0.03 -0.35 -0.04 1.21 0.83 2dloA18 ILE 29 HG23 -0.00 -0.00 -0.22 -0.04 0.93 0.67 2dloA18 ILE 29 HD13 0.01 0.02 -0.02 -0.04 0.88 0.84 2dloA18 LEU 30 H 0.04 0.44 0.16 -0.55 8.37 8.46 2dloA18 LEU 30 HA -0.01 0.13 0.81 -0.75 4.35 4.52 2dloA18 LEU 30 HB2 -0.00 -0.04 -0.10 -0.04 1.64 1.46 2dloA18 LEU 30 HB3 0.02 0.19 -0.07 -0.04 1.64 1.73 2dloA18 LEU 30 HG -0.13 0.08 -0.19 -0.04 1.64 1.36 2dloA18 LEU 30 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.70 2dloA18 LEU 30 HD23 -0.40 -0.02 -0.36 -0.04 0.89 0.07 2dloA18 ARG 31 H -0.02 0.21 0.12 -0.55 8.46 8.21 2dloA18 ARG 31 HA 0.04 0.15 0.62 -0.75 4.34 4.39 2dloA18 ARG 31 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.97 2dloA18 ARG 31 HB3 0.00 -0.00 -0.08 -0.04 1.80 1.68 2dloA18 ARG 31 HG2 0.00 -0.06 -0.15 -0.04 1.67 1.42 2dloA18 ARG 31 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.61 2dloA18 ARG 31 HD2 0.02 0.03 -0.14 -0.04 3.22 3.08 2dloA18 ARG 31 HD3 0.01 -0.02 -0.24 -0.04 3.22 2.93 2dloA18 ALA 32 H 0.10 0.77 0.23 -0.55 8.40 8.94 2dloA18 ALA 32 HA -0.07 0.05 0.64 -0.75 4.34 4.22 2dloA18 ALA 32 HB3 -0.68 0.03 -0.12 -0.04 1.41 0.59 2dloA18 MET 33 H 0.08 0.19 0.10 -0.55 8.47 8.30 2dloA18 MET 33 HA 0.10 0.05 0.32 -0.75 4.52 4.24 2dloA18 MET 33 HB2 0.11 0.24 -0.13 -0.04 2.15 2.33 2dloA18 MET 33 HB3 0.13 0.02 0.25 -0.04 2.03 2.39 2dloA18 MET 33 HG2 0.39 -0.05 -0.14 -0.04 2.63 2.80 2dloA18 MET 33 HG3 0.18 0.03 -0.09 -0.04 2.56 2.64 2dloA18 MET 33 HE3 0.07 -0.00 -0.00 -0.04 2.10 2.13 2dloA18 GLY 34 H 0.06 0.04 -0.35 -0.55 8.43 7.63 2dloA18 GLY 34 HA2 0.04 -0.01 0.28 -0.51 4.01 3.82 2dloA18 GLY 34 HA3 0.06 0.14 0.52 -0.51 4.01 4.23 2dloA18 LYS 35 H 0.21 0.28 -0.88 -0.55 8.42 7.46 2dloA18 LYS 35 HA 0.02 0.12 0.60 -0.75 4.32 4.31 2dloA18 LYS 35 HB2 0.40 0.09 0.06 -0.04 1.87 2.38 2dloA18 LYS 35 HB3 -0.29 -0.03 0.07 -0.04 1.79 1.50 2dloA18 LYS 35 HG2 -0.06 -0.02 0.09 -0.04 1.46 1.42 2dloA18 LYS 35 HG3 0.05 0.01 -0.02 -0.04 1.46 1.45 2dloA18 LYS 35 HD2 0.12 0.03 0.04 -0.04 1.69 1.85 2dloA18 LYS 35 HD3 0.05 -0.01 0.06 -0.04 1.68 1.74 2dloA18 LYS 35 HE2 0.00 -0.01 0.03 -0.04 2.99 2.96 2dloA18 LYS 35 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 2dloA18 ALA 36 H -0.20 0.18 0.16 -0.55 8.40 7.99 2dloA18 ALA 36 HA 0.06 0.20 0.88 -0.75 4.34 4.73 2dloA18 ALA 36 HB3 -0.08 0.00 -0.09 -0.04 1.41 1.21 2dloA18 TYR 37 H 0.17 0.80 0.27 -0.55 8.29 8.98 2dloA18 TYR 37 HA -0.10 -0.05 0.91 -0.75 4.56 4.56 2dloA18 TYR 37 HB2 0.01 0.13 -0.03 -0.04 3.06 3.14 2dloA18 TYR 37 HB3 0.11 -0.13 0.10 -0.04 2.98 3.03 2dloA18 TYR 37 HD2 0.02 0.00 -0.23 -0.04 7.15 6.90 2dloA18 TYR 37 HE2 0.04 0.15 -0.16 -0.04 6.85 6.84 2dloA18 HIS 38 H 0.07 0.02 0.22 -0.55 8.41 8.17 2dloA18 HIS 38 HA 0.05 0.27 0.60 -0.75 4.63 4.80 2dloA18 HIS 38 HB2 0.08 -0.09 0.24 -0.04 3.26 3.45 2dloA18 HIS 38 HB3 0.05 0.01 0.14 -0.04 3.20 3.36 2dloA18 HIS 38 HD2 0.02 0.13 0.08 -0.04 6.97 7.16 2dloA18 HIS 38 HE1 0.01 0.04 -0.09 -0.04 7.75 7.67 2dloA18 PRO 39 HA 0.06 0.14 0.36 -0.51 4.44 4.48 2dloA18 PRO 39 HB2 0.04 0.08 0.07 -0.04 2.28 2.43 2dloA18 PRO 39 HB3 0.04 0.05 0.05 -0.04 2.02 2.11 2dloA18 PRO 39 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 2dloA18 PRO 39 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 2dloA18 PRO 39 HD2 0.14 0.01 0.27 -0.04 3.68 4.06 2dloA18 PRO 39 HD3 0.14 0.36 0.24 -0.04 3.65 4.34 2dloA18 GLY 40 H 0.14 -0.25 -0.81 -0.55 8.43 6.96 2dloA18 GLY 40 HA2 0.06 0.27 0.82 -0.51 4.01 4.65 2dloA18 GLY 40 HA3 0.04 0.03 0.17 -0.51 4.01 3.74 2dloA18 CYS 41 H 0.18 -0.19 -0.07 -0.55 8.50 7.87 2dloA18 CYS 41 HA 0.09 0.17 0.41 -0.75 4.58 4.49 2dloA18 CYS 41 HB2 0.23 -0.16 0.20 -0.04 2.97 3.21 2dloA18 CYS 41 HB3 0.15 0.05 -0.01 -0.04 2.97 3.12 2dloA18 PHE 42 H 0.25 0.20 -0.13 -0.55 8.34 8.11 2dloA18 PHE 42 HA -0.12 0.02 0.29 -0.75 4.62 4.05 2dloA18 PHE 42 HB2 -0.05 0.05 -0.01 -0.04 3.15 3.10 2dloA18 PHE 42 HB3 -0.09 -0.03 -0.10 -0.04 3.06 2.80 2dloA18 PHE 42 HD2 -0.39 -0.02 -0.16 -0.04 7.28 6.67 2dloA18 PHE 42 HE2 -1.02 0.02 -0.12 -0.04 7.38 6.23 2dloA18 PHE 42 HZ -0.94 -0.06 -0.14 -0.04 7.32 6.13 2dloA18 THR 43 H -0.29 0.23 0.31 -0.55 8.28 7.99 2dloA18 THR 43 HA -0.13 0.09 0.78 -0.75 4.39 4.38 2dloA18 THR 43 HB -0.02 -0.16 -0.35 -0.04 4.32 3.74 2dloA18 THR 43 HG23 0.01 -0.06 -0.66 -0.04 1.22 0.48 2dloA18 CYS 44 H -0.13 0.34 0.21 -0.55 8.50 8.37 2dloA18 CYS 44 HA -0.28 0.31 0.51 -0.75 4.58 4.38 2dloA18 CYS 44 HB2 -0.10 0.14 0.23 -0.04 2.97 3.20 2dloA18 CYS 44 HB3 -0.14 -0.27 0.16 -0.04 2.97 2.68 2dloA18 VAL 45 H -0.32 0.15 0.24 -0.55 8.24 7.76 2dloA18 VAL 45 HA -0.26 0.28 0.70 -0.75 4.13 4.09 2dloA18 VAL 45 HB -0.17 0.06 0.09 -0.04 2.12 2.06 2dloA18 VAL 45 HG13 -0.26 0.01 -0.02 -0.04 0.97 0.67 2dloA18 VAL 45 HG23 -0.57 -0.02 -0.14 -0.04 0.95 0.18 2dloA18 VAL 46 H -0.25 -0.18 -0.03 -0.55 8.24 7.23 2dloA18 VAL 46 HA -0.15 0.33 0.86 -0.75 4.13 4.41 2dloA18 VAL 46 HB 0.01 -0.24 0.22 -0.04 2.12 2.06 2dloA18 VAL 46 HG13 0.02 0.05 -0.12 -0.04 0.97 0.87 2dloA18 VAL 46 HG23 0.14 0.03 -0.09 -0.04 0.95 0.98 2dloA18 CYS 47 H -0.08 -0.03 0.13 -0.55 8.50 7.97 2dloA18 CYS 47 HA 0.04 0.21 0.43 -0.75 4.58 4.50 2dloA18 CYS 47 HB2 0.02 0.11 0.05 -0.04 2.97 3.11 2dloA18 CYS 47 HB3 0.01 0.01 0.10 -0.04 2.97 3.05 2dloA18 HIS 48 H -0.29 -0.22 -0.55 -0.55 8.41 6.80 2dloA18 HIS 48 HA -0.06 0.33 0.16 -0.75 4.63 4.31 2dloA18 HIS 48 HB2 -0.01 0.18 0.01 -0.04 3.26 3.39 2dloA18 HIS 48 HB3 -0.03 -0.01 0.08 -0.04 3.20 3.20 2dloA18 HIS 48 HD2 -0.04 0.04 -0.05 -0.04 6.97 6.87 2dloA18 HIS 48 HE1 -0.00 -0.05 -0.02 -0.04 7.75 7.64 2dloA18 ARG 49 H -0.03 -0.15 -0.02 -0.55 8.46 7.70 2dloA18 ARG 49 HA 0.03 0.29 0.83 -0.75 4.34 4.73 2dloA18 ARG 49 HB2 0.02 0.09 0.02 -0.04 1.90 1.98 2dloA18 ARG 49 HB3 0.01 -0.04 -0.10 -0.04 1.80 1.63 2dloA18 ARG 49 HG2 0.01 -0.05 -0.07 -0.04 1.67 1.51 2dloA18 ARG 49 HG3 -0.02 -0.19 -0.09 -0.04 1.67 1.33 2dloA18 ARG 49 HD2 0.02 -0.06 -0.36 -0.04 3.22 2.78 2dloA18 ARG 49 HD3 0.02 0.17 -0.78 -0.04 3.22 2.58 2dloA18 GLY 50 H 0.02 0.17 0.12 -0.55 8.43 8.20 2dloA18 GLY 50 HA2 0.02 0.24 0.44 -0.51 4.01 4.21 2dloA18 GLY 50 HA3 0.03 0.05 0.37 -0.51 4.01 3.95 2dloA18 LEU 51 H 0.03 0.56 0.25 -0.55 8.37 8.66 2dloA18 LEU 51 HA 0.07 0.12 0.63 -0.75 4.35 4.42 2dloA18 LEU 51 HB2 -0.05 0.04 -0.09 -0.04 1.64 1.50 2dloA18 LEU 51 HB3 0.09 0.01 0.06 -0.04 1.64 1.76 2dloA18 LEU 51 HG -0.10 0.17 -0.07 -0.04 1.64 1.60 2dloA18 LEU 51 HD13 -0.30 -0.04 -0.22 -0.04 0.93 0.33 2dloA18 LEU 51 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 2dloA18 ASP 52 H 0.07 0.26 -0.71 -0.55 8.40 7.48 2dloA18 ASP 52 HA 0.03 0.15 0.72 -0.75 4.63 4.77 2dloA18 ASP 52 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 2dloA18 ASP 52 HB3 0.07 0.04 -0.04 -0.04 2.70 2.72 2dloA18 GLY 53 H 0.07 0.24 -0.16 -0.55 8.43 8.03 2dloA18 GLY 53 HA2 0.03 0.01 0.24 -0.51 4.01 3.77 2dloA18 GLY 53 HA3 0.03 0.21 0.83 -0.51 4.01 4.57 2dloA18 ILE 54 H 0.10 0.01 -0.06 -0.55 8.25 7.75 2dloA18 ILE 54 HA 0.05 0.24 0.90 -0.75 4.18 4.62 2dloA18 ILE 54 HB 0.07 0.06 0.02 -0.04 1.89 2.00 2dloA18 ILE 54 HG12 0.11 -0.05 -0.04 -0.04 1.49 1.47 2dloA18 ILE 54 HG13 0.06 0.03 -0.06 -0.04 1.21 1.20 2dloA18 ILE 54 HG23 0.04 0.03 -0.05 -0.04 0.93 0.90 2dloA18 ILE 54 HD13 0.06 0.00 -0.40 -0.04 0.88 0.50 2dloA18 PRO 55 HA -0.05 0.09 0.47 -0.51 4.44 4.44 2dloA18 PRO 55 HB2 -0.06 0.02 0.02 -0.04 2.28 2.21 2dloA18 PRO 55 HB3 -0.05 0.07 0.12 -0.04 2.02 2.12 2dloA18 PRO 55 HG2 0.01 -0.07 0.11 -0.04 2.03 2.03 2dloA18 PRO 55 HG3 0.00 0.08 0.09 -0.04 2.03 2.17 2dloA18 PRO 55 HD2 0.04 0.07 0.23 -0.04 3.68 3.98 2dloA18 PRO 55 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 2dloA18 PHE 56 H -0.33 0.28 0.26 -0.55 8.34 8.00 2dloA18 PHE 56 HA -0.12 -0.08 0.60 -0.75 4.62 4.26 2dloA18 PHE 56 HB2 -0.08 -0.03 -0.12 -0.04 3.15 2.88 2dloA18 PHE 56 HB3 -0.02 0.12 -0.33 -0.04 3.06 2.79 2dloA18 PHE 56 HD2 0.01 0.09 -0.24 -0.04 7.28 7.09 2dloA18 PHE 56 HE2 0.03 0.00 -0.09 -0.04 7.38 7.28 2dloA18 PHE 56 HZ 0.08 -0.09 -0.07 -0.04 7.32 7.20 2dloA18 THR 57 H 0.13 0.51 0.18 -0.55 8.28 8.56 2dloA18 THR 57 HA -0.22 0.06 0.64 -0.75 4.39 4.11 2dloA18 THR 57 HB -0.54 0.08 -0.07 -0.04 4.32 3.74 2dloA18 THR 57 HG23 -1.52 0.02 -0.05 -0.04 1.22 -0.37 2dloA18 VAL 58 H -0.01 0.14 0.11 -0.55 8.24 7.93 2dloA18 VAL 58 HA 0.10 0.20 0.44 -0.75 4.13 4.12 2dloA18 VAL 58 HB 0.07 -0.02 -0.09 -0.04 2.12 2.04 2dloA18 VAL 58 HG13 0.12 0.01 -0.20 -0.04 0.97 0.86 2dloA18 VAL 58 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 2dloA18 ASP 59 H 0.14 -0.02 0.04 -0.55 8.40 8.02 2dloA18 ASP 59 HA 0.19 0.31 0.89 -0.75 4.63 5.26 2dloA18 ASP 59 HB2 0.37 0.14 -0.04 -0.04 2.71 3.14 2dloA18 ASP 59 HB3 0.24 -0.10 0.03 -0.04 2.70 2.83 2dloA18 ALA 60 H 0.13 0.22 0.14 -0.55 8.40 8.35 2dloA18 ALA 60 HA 0.07 0.10 0.37 -0.75 4.34 4.13 2dloA18 ALA 60 HB3 0.06 0.04 0.09 -0.04 1.41 1.55 2dloA18 THR 61 H 0.09 0.01 -0.42 -0.55 8.28 7.41 2dloA18 THR 61 HA 0.05 0.21 0.59 -0.75 4.39 4.48 2dloA18 THR 61 HB 0.05 0.07 0.16 -0.04 4.32 4.55 2dloA18 THR 61 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 2dloA18 SER 62 H 0.06 0.52 -0.65 -0.55 8.46 7.84 2dloA18 SER 62 HA 0.06 -0.01 0.28 -0.75 4.49 4.06 2dloA18 SER 62 HB2 0.04 0.08 -0.21 -0.04 3.95 3.82 2dloA18 SER 62 HB3 0.04 -0.04 0.21 -0.04 3.93 4.10 2dloA18 GLN 63 H 0.09 -0.06 -0.46 -0.55 8.47 7.49 2dloA18 GLN 63 HA -0.11 0.24 0.75 -0.75 4.36 4.49 2dloA18 GLN 63 HB2 0.26 -0.14 0.08 -0.04 2.15 2.31 2dloA18 GLN 63 HB3 -0.29 -0.01 -0.03 -0.04 2.02 1.64 2dloA18 GLN 63 HG2 0.04 0.37 -0.13 -0.04 2.40 2.64 2dloA18 GLN 63 HG3 0.13 -0.06 -0.03 -0.04 2.39 2.40 2dloA18 GLN 63 HE21 0.07 -0.05 -0.02 -0.04 6.97 6.94 2dloA18 GLN 63 HE22 -0.01 0.06 0.00 -0.04 7.69 7.70 2dloA18 ILE 64 H -0.20 0.36 0.08 -0.55 8.25 7.93 2dloA18 ILE 64 HA -0.05 0.02 0.19 -0.75 4.18 3.59 2dloA18 ILE 64 HB -0.53 0.07 0.13 -0.04 1.89 1.51 2dloA18 ILE 64 HG12 -0.15 -0.05 -0.11 -0.04 1.49 1.14 2dloA18 ILE 64 HG13 -0.22 0.12 0.01 -0.04 1.21 1.08 2dloA18 ILE 64 HG23 -0.89 -0.01 -0.28 -0.04 0.93 -0.29 2dloA18 ILE 64 HD13 -0.70 0.01 -0.07 -0.04 0.88 0.07 2dloA18 HIS 65 H 0.10 0.70 0.48 -0.55 8.41 9.14 2dloA18 HIS 65 HA -0.03 -0.09 0.89 -0.75 4.63 4.65 2dloA18 HIS 65 HB2 0.17 0.19 0.20 -0.04 3.26 3.78 2dloA18 HIS 65 HB3 0.16 -0.13 0.02 -0.04 3.20 3.22 2dloA18 HIS 65 HD2 0.04 -0.12 -0.01 -0.04 6.97 6.83 2dloA18 HIS 65 HE1 0.07 -0.03 -0.03 -0.04 7.75 7.72 2dloA18 CYS 66 H 0.04 0.02 0.23 -0.55 8.50 8.25 2dloA18 CYS 66 HA 0.07 0.20 0.57 -0.75 4.58 4.67 2dloA18 CYS 66 HB2 0.03 0.14 0.09 -0.04 2.97 3.19 2dloA18 CYS 66 HB3 -0.01 0.05 0.15 -0.04 2.97 3.12 2dloA18 ILE 67 H 0.00 0.38 0.17 -0.55 8.25 8.25 2dloA18 ILE 67 HA -0.18 0.08 0.25 -0.75 4.18 3.57 2dloA18 ILE 67 HB -0.04 -0.04 0.06 -0.04 1.89 1.83 2dloA18 ILE 67 HG12 -0.05 0.15 -0.27 -0.04 1.49 1.27 2dloA18 ILE 67 HG13 -0.06 0.03 -0.06 -0.04 1.21 1.08 2dloA18 ILE 67 HG23 -0.40 0.02 -0.10 -0.04 0.93 0.41 2dloA18 ILE 67 HD13 -0.22 0.00 -0.12 -0.04 0.88 0.50 2dloA18 GLU 68 H 0.02 0.06 -0.32 -0.55 8.60 7.82 2dloA18 GLU 68 HA 0.09 0.10 0.32 -0.75 4.29 4.05 2dloA18 GLU 68 HB2 0.04 -0.15 0.07 -0.04 2.09 2.01 2dloA18 GLU 68 HB3 0.05 0.08 -0.01 -0.04 1.99 2.07 2dloA18 GLU 68 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 2dloA18 GLU 68 HG3 0.06 0.05 0.03 -0.04 2.34 2.44 2dloA18 ASP 69 H 0.07 0.04 -0.08 -0.55 8.40 7.88 2dloA18 ASP 69 HA 0.07 0.11 0.49 -0.75 4.63 4.54 2dloA18 ASP 69 HB2 0.12 -0.08 0.22 -0.04 2.71 2.93 2dloA18 ASP 69 HB3 0.13 0.05 0.02 -0.04 2.70 2.85 2dloA18 PHE 70 H 0.20 0.38 -0.14 -0.55 8.34 8.23 2dloA18 PHE 70 HA 0.03 -0.03 0.23 -0.75 4.62 4.10 2dloA18 PHE 70 HB2 -0.04 -0.01 -0.16 -0.04 3.15 2.90 2dloA18 PHE 70 HB3 -0.20 0.01 -0.17 -0.04 3.06 2.67 2dloA18 PHE 70 HD2 -0.32 -0.01 -0.13 -0.04 7.28 6.78 2dloA18 PHE 70 HE2 -0.61 -0.01 -0.09 -0.04 7.38 6.63 2dloA18 PHE 70 HZ -0.54 0.00 -0.06 -0.04 7.32 6.68 2dloA18 HIS 71 H 0.08 0.68 -0.42 -0.55 8.41 8.20 2dloA18 HIS 71 HA -0.17 -0.03 0.38 -0.75 4.63 4.05 2dloA18 HIS 71 HB2 0.04 0.22 0.14 -0.04 3.26 3.63 2dloA18 HIS 71 HB3 0.00 -0.01 -0.02 -0.04 3.20 3.13 2dloA18 HIS 71 HD2 0.04 -0.03 -0.11 -0.04 6.97 6.83 2dloA18 HIS 71 HE1 0.08 -0.02 -0.04 -0.04 7.75 7.73 2dloA18 ARG 72 H 0.10 0.34 0.01 -0.55 8.46 8.36 2dloA18 ARG 72 HA 0.03 0.36 0.56 -0.75 4.34 4.54 2dloA18 ARG 72 HB2 0.05 -0.09 0.29 -0.04 1.90 2.10 2dloA18 ARG 72 HB3 0.03 0.01 -0.02 -0.04 1.80 1.78 2dloA18 ARG 72 HG2 0.03 0.05 0.07 -0.04 1.67 1.78 2dloA18 ARG 72 HG3 0.07 0.01 0.10 -0.04 1.67 1.81 2dloA18 ARG 72 HD2 0.05 -0.07 -0.02 -0.04 3.22 3.14 2dloA18 ARG 72 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2dloA18 LYS 73 H 0.04 0.46 0.04 -0.55 8.42 8.41 2dloA18 LYS 73 HA -0.03 -0.05 0.27 -0.75 4.32 3.76 2dloA18 LYS 73 HB2 0.00 -0.10 -0.06 -0.04 1.87 1.68 2dloA18 LYS 73 HB3 0.07 0.03 -0.10 -0.04 1.79 1.76 2dloA18 LYS 73 HG2 -0.16 0.04 -0.09 -0.04 1.46 1.20 2dloA18 LYS 73 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.36 2dloA18 LYS 73 HD2 -0.13 0.00 -0.05 -0.04 1.69 1.48 2dloA18 LYS 73 HD3 -0.19 -0.09 -0.08 -0.04 1.68 1.28 2dloA18 LYS 73 HE2 -0.84 -0.06 -0.06 -0.04 2.99 1.98 2dloA18 LYS 73 HE3 -0.03 0.08 -0.11 -0.04 2.99 2.89 2dloA18 PHE 74 H 0.12 0.41 -0.58 -0.55 8.34 7.74 2dloA18 PHE 74 HA -0.17 -0.03 0.55 -0.75 4.62 4.21 2dloA18 PHE 74 HB2 -0.50 0.30 0.15 -0.04 3.15 3.05 2dloA18 PHE 74 HB3 -0.28 -0.08 -0.02 -0.04 3.06 2.64 2dloA18 PHE 74 HD2 -0.32 0.02 -0.01 -0.04 7.28 6.93 2dloA18 PHE 74 HE2 0.01 -0.06 -0.03 -0.04 7.38 7.25 2dloA18 PHE 74 HZ 0.19 -0.10 -0.02 -0.04 7.32 7.35 2dloA18 ALA 75 H 0.03 0.49 -0.06 -0.55 8.40 8.31 2dloA18 ALA 75 HA -0.01 0.06 1.02 -0.75 4.34 4.66 2dloA18 ALA 75 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 2dloA18 SER 76 H -0.02 0.17 0.19 -0.55 8.46 8.26 2dloA18 SER 76 HA -0.01 -0.02 0.34 -0.75 4.49 4.04 2dloA18 SER 76 HB2 -0.00 0.25 0.24 -0.04 3.95 4.39 2dloA18 SER 76 HB3 -0.01 -0.07 0.21 -0.04 3.93 4.02 2dloA18 GLY 77 H -0.03 0.11 -0.21 -0.55 8.43 7.76 2dloA18 GLY 77 HA2 -0.01 0.12 0.71 -0.51 4.01 4.32 2dloA18 GLY 77 HA3 -0.03 0.12 0.20 -0.51 4.01 3.79 2dloA18 PRO 78 HA -0.03 0.07 0.42 -0.51 4.44 4.39 2dloA18 PRO 78 HB2 -0.05 -0.01 -0.00 -0.04 2.28 2.18 2dloA18 PRO 78 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.04 2dloA18 PRO 78 HG2 -0.09 0.01 0.06 -0.04 2.03 1.98 2dloA18 PRO 78 HG3 -0.09 -0.00 0.08 -0.04 2.03 1.98 2dloA18 PRO 78 HD2 -0.08 0.39 0.26 -0.04 3.68 4.21 2dloA18 PRO 78 HD3 -0.06 0.03 0.19 -0.04 3.65 3.77 2dloA18 SER 79 H -0.05 0.21 -0.24 -0.55 8.46 7.84 2dloA18 SER 79 HA -0.03 0.17 0.67 -0.75 4.49 4.55 2dloA18 SER 79 HB2 -0.03 -0.11 0.07 -0.04 3.95 3.83 2dloA18 SER 79 HB3 -0.04 0.06 -0.23 -0.04 3.93 3.68 2dloA18 SER 80 H -0.02 0.09 0.11 -0.55 8.46 8.09 2dloA18 SER 80 HA -0.02 0.18 0.74 -0.75 4.49 4.63 2dloA18 SER 80 HB2 -0.01 -0.07 0.15 -0.04 3.95 3.98 2dloA18 SER 80 HB3 -0.01 0.04 0.00 -0.04 3.93 3.92 2dloA18 GLY 81 H -0.02 0.03 0.04 -0.55 8.43 7.94 2dloA18 GLY 81 HA2 -0.02 0.09 0.18 -0.51 4.01 3.76 2dloA18 GLY 81 HA3 -0.02 0.03 0.19 -0.51 4.01 3.70