============================================================================= 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 -16.428 -12.690 -14.267 -99.200 -91.000 TYR 37 0.840 -1.247 -3.617 -3.675 -99.200 -91.000 HIS 38 0.900 -9.410 -1.908 -7.019 -99.200 -91.000 PHE 42 1.000 0.688 1.601 -3.817 -99.200 -91.000 HIS 48 0.900 -4.577 9.309 5.163 -99.200 -91.000 PHE 56 1.000 5.530 2.868 -3.624 -99.200 -91.000 HIS 65 0.900 5.015 6.007 6.479 -99.200 -91.000 PHE 70 1.000 11.935 7.464 3.547 -99.200 -91.000 HIS 71 0.900 12.879 12.607 1.673 -99.200 -91.000 PHE 74 1.000 11.922 6.954 8.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dloA11 GLY 1 HA2 -0.00 -0.07 0.22 -0.51 4.01 3.65 2dloA11 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 2dloA11 SER 2 H -0.00 0.19 0.14 -0.55 8.46 8.24 2dloA11 SER 2 HA -0.00 0.13 0.69 -0.75 4.49 4.56 2dloA11 SER 2 HB2 -0.00 0.11 -0.22 -0.04 3.95 3.80 2dloA11 SER 2 HB3 -0.00 -0.03 -0.03 -0.04 3.93 3.82 2dloA11 SER 3 H -0.00 0.26 0.14 -0.55 8.46 8.31 2dloA11 SER 3 HA 0.00 0.08 0.55 -0.75 4.49 4.37 2dloA11 SER 3 HB2 -0.00 -0.02 0.03 -0.04 3.95 3.92 2dloA11 SER 3 HB3 -0.00 0.14 -0.15 -0.04 3.93 3.88 2dloA11 GLY 4 H 0.00 0.25 0.16 -0.55 8.43 8.30 2dloA11 GLY 4 HA2 0.00 0.02 0.45 -0.51 4.01 3.97 2dloA11 GLY 4 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 2dloA11 SER 5 H 0.00 0.10 0.15 -0.55 8.46 8.16 2dloA11 SER 5 HA 0.00 0.18 0.77 -0.75 4.49 4.69 2dloA11 SER 5 HB2 0.00 0.06 0.14 -0.04 3.95 4.10 2dloA11 SER 5 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 2dloA11 SER 6 H 0.01 0.27 0.22 -0.55 8.46 8.41 2dloA11 SER 6 HA 0.01 0.09 0.64 -0.75 4.49 4.47 2dloA11 SER 6 HB2 0.01 0.12 -0.13 -0.04 3.95 3.92 2dloA11 SER 6 HB3 0.01 0.01 -0.02 -0.04 3.93 3.88 2dloA11 GLY 7 H 0.01 0.10 0.09 -0.55 8.43 8.09 2dloA11 GLY 7 HA2 0.02 -0.09 0.41 -0.51 4.01 3.83 2dloA11 GLY 7 HA3 0.01 0.16 0.53 -0.51 4.01 4.20 2dloA11 GLU 8 H 0.02 -0.06 0.12 -0.55 8.60 8.12 2dloA11 GLU 8 HA 0.01 0.28 0.88 -0.75 4.29 4.70 2dloA11 GLU 8 HB2 0.00 0.05 -0.01 -0.04 2.09 2.10 2dloA11 GLU 8 HB3 0.01 0.05 -0.17 -0.04 1.99 1.83 2dloA11 GLU 8 HG2 0.01 -0.10 0.04 -0.04 2.34 2.25 2dloA11 GLU 8 HG3 0.01 0.06 -0.02 -0.04 2.34 2.34 2dloA11 GLY 9 H 0.02 -0.03 0.05 -0.55 8.43 7.93 2dloA11 GLY 9 HA2 0.02 0.24 0.79 -0.51 4.01 4.55 2dloA11 GLY 9 HA3 0.02 0.05 0.33 -0.51 4.01 3.90 2dloA11 CYS 10 H 0.03 0.12 -0.07 -0.55 8.50 8.04 2dloA11 CYS 10 HA 0.06 -0.04 0.37 -0.75 4.58 4.21 2dloA11 CYS 10 HB2 0.03 0.02 0.09 -0.04 2.97 3.07 2dloA11 CYS 10 HB3 0.03 0.03 -0.03 -0.04 2.97 2.96 2dloA11 TYR 11 H 0.11 0.13 0.18 -0.55 8.29 8.16 2dloA11 TYR 11 HA 0.00 0.04 0.58 -0.75 4.56 4.42 2dloA11 TYR 11 HB2 0.00 0.13 0.04 -0.04 3.06 3.19 2dloA11 TYR 11 HB3 0.00 0.02 0.00 -0.04 2.98 2.96 2dloA11 TYR 11 HD2 0.00 -0.02 -0.11 -0.04 7.15 6.98 2dloA11 TYR 11 HE2 0.00 -0.01 -0.11 -0.04 6.85 6.69 2dloA11 VAL 12 H -0.47 0.25 0.17 -0.55 8.24 7.65 2dloA11 VAL 12 HA -0.23 0.19 0.82 -0.75 4.13 4.16 2dloA11 VAL 12 HB -0.12 -0.04 0.04 -0.04 2.12 1.97 2dloA11 VAL 12 HG13 -0.05 0.03 -0.18 -0.04 0.97 0.74 2dloA11 VAL 12 HG23 -0.13 0.01 -0.06 -0.04 0.95 0.73 2dloA11 ALA 13 H -0.15 0.16 -0.01 -0.55 8.40 7.86 2dloA11 ALA 13 HA -0.14 0.02 0.46 -0.75 4.34 3.92 2dloA11 ALA 13 HB3 -0.16 0.02 -0.08 -0.04 1.41 1.15 2dloA11 THR 14 H -0.06 0.14 0.09 -0.55 8.28 7.90 2dloA11 THR 14 HA -0.03 0.01 0.31 -0.75 4.39 3.94 2dloA11 THR 14 HB -0.01 0.01 0.15 -0.04 4.32 4.42 2dloA11 THR 14 HG23 -0.02 0.00 -0.00 -0.04 1.22 1.16 2dloA11 LEU 15 H -0.03 0.00 -0.30 -0.55 8.37 7.50 2dloA11 LEU 15 HA 0.00 0.17 0.93 -0.75 4.35 4.70 2dloA11 LEU 15 HB2 0.03 0.17 0.02 -0.04 1.64 1.82 2dloA11 LEU 15 HB3 0.03 0.21 -0.06 -0.04 1.64 1.78 2dloA11 LEU 15 HG -0.04 -0.35 -0.04 -0.04 1.64 1.18 2dloA11 LEU 15 HD13 0.00 0.01 -0.22 -0.04 0.93 0.68 2dloA11 LEU 15 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2dloA11 GLU 16 H -0.01 0.18 0.10 -0.55 8.60 8.33 2dloA11 GLU 16 HA -0.04 0.10 0.60 -0.75 4.29 4.20 2dloA11 GLU 16 HB2 -0.04 -0.04 0.02 -0.04 2.09 1.99 2dloA11 GLU 16 HB3 -0.07 0.04 -0.01 -0.04 1.99 1.91 2dloA11 GLU 16 HG2 -0.03 0.02 -0.09 -0.04 2.34 2.20 2dloA11 GLU 16 HG3 -0.02 0.03 -0.02 -0.04 2.34 2.30 2dloA11 LYS 17 H -0.07 0.16 0.15 -0.55 8.42 8.11 2dloA11 LYS 17 HA -0.07 0.09 0.72 -0.75 4.32 4.31 2dloA11 LYS 17 HB2 -0.07 -0.01 0.07 -0.04 1.87 1.83 2dloA11 LYS 17 HB3 -0.07 0.05 -0.22 -0.04 1.79 1.52 2dloA11 LYS 17 HG2 -0.02 -0.04 -0.38 -0.04 1.46 0.98 2dloA11 LYS 17 HG3 -0.03 0.02 -0.15 -0.04 1.46 1.26 2dloA11 LYS 17 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 2dloA11 LYS 17 HD3 -0.03 0.05 -0.16 -0.04 1.68 1.51 2dloA11 LYS 17 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2dloA11 LYS 17 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 2dloA11 CYS 18 H -0.21 0.74 0.32 -0.55 8.50 8.80 2dloA11 CYS 18 HA -0.36 0.22 0.52 -0.75 4.58 4.21 2dloA11 CYS 18 HB2 -1.19 0.11 0.21 -0.04 2.97 2.06 2dloA11 CYS 18 HB3 -0.29 -0.16 0.30 -0.04 2.97 2.78 2dloA11 ALA 19 H -0.62 0.42 0.38 -0.55 8.40 8.03 2dloA11 ALA 19 HA -0.16 0.15 0.53 -0.75 4.34 4.11 2dloA11 ALA 19 HB3 -0.39 0.03 0.16 -0.04 1.41 1.16 2dloA11 THR 20 H -0.07 -0.19 -0.78 -0.55 8.28 6.69 2dloA11 THR 20 HA 0.07 0.32 0.90 -0.75 4.39 4.92 2dloA11 THR 20 HB 0.09 -0.19 0.11 -0.04 4.32 4.30 2dloA11 THR 20 HG23 0.05 0.06 -0.09 -0.04 1.22 1.20 2dloA11 CYS 21 H 0.03 -0.08 0.09 -0.55 8.50 7.99 2dloA11 CYS 21 HA 0.03 0.29 0.74 -0.75 4.58 4.88 2dloA11 CYS 21 HB2 0.06 0.09 0.07 -0.04 2.97 3.15 2dloA11 CYS 21 HB3 0.08 0.02 0.02 -0.04 2.97 3.06 2dloA11 SER 22 H -0.03 -0.00 -0.15 -0.55 8.46 7.74 2dloA11 SER 22 HA -0.05 0.20 0.29 -0.75 4.49 4.18 2dloA11 SER 22 HB2 0.00 0.26 -0.02 -0.04 3.95 4.15 2dloA11 SER 22 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.98 2dloA11 GLN 23 H -0.03 0.01 0.08 -0.55 8.47 7.98 2dloA11 GLN 23 HA 0.04 0.28 0.88 -0.75 4.36 4.81 2dloA11 GLN 23 HB2 0.24 -0.17 -0.05 -0.04 2.15 2.13 2dloA11 GLN 23 HB3 0.14 0.09 -0.04 -0.04 2.02 2.16 2dloA11 GLN 23 HG2 0.05 0.24 -0.52 -0.04 2.40 2.13 2dloA11 GLN 23 HG3 0.08 -0.04 -0.13 -0.04 2.39 2.26 2dloA11 GLN 23 HE21 0.03 0.23 0.16 -0.04 6.97 7.34 2dloA11 GLN 23 HE22 0.03 -0.13 0.08 -0.04 7.69 7.63 2dloA11 PRO 24 HA 0.02 0.04 0.39 -0.51 4.44 4.39 2dloA11 PRO 24 HB2 0.09 0.10 -0.05 -0.04 2.28 2.37 2dloA11 PRO 24 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 2dloA11 PRO 24 HG2 0.08 0.01 0.13 -0.04 2.03 2.21 2dloA11 PRO 24 HG3 0.07 0.06 0.11 -0.04 2.03 2.23 2dloA11 PRO 24 HD2 0.06 0.09 0.22 -0.04 3.68 4.01 2dloA11 PRO 24 HD3 0.04 0.18 0.17 -0.04 3.65 3.99 2dloA11 ILE 25 H 0.04 0.46 0.27 -0.55 8.25 8.46 2dloA11 ILE 25 HA 0.29 -0.05 0.51 -0.75 4.18 4.19 2dloA11 ILE 25 HB 0.05 0.02 0.05 -0.04 1.89 1.97 2dloA11 ILE 25 HG12 -0.19 -0.12 -0.03 -0.04 1.49 1.10 2dloA11 ILE 25 HG13 -0.09 0.06 0.22 -0.04 1.21 1.35 2dloA11 ILE 25 HG23 0.17 -0.07 -0.23 -0.04 0.93 0.77 2dloA11 ILE 25 HD13 -0.09 -0.02 -0.31 -0.04 0.88 0.43 2dloA11 LEU 26 H 0.08 -0.05 0.17 -0.55 8.37 8.03 2dloA11 LEU 26 HA 0.06 0.26 0.86 -0.75 4.35 4.77 2dloA11 LEU 26 HB2 0.02 -0.09 0.08 -0.04 1.64 1.62 2dloA11 LEU 26 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 2dloA11 LEU 26 HG 0.07 0.12 -0.33 -0.04 1.64 1.46 2dloA11 LEU 26 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2dloA11 LEU 26 HD23 0.12 0.05 -0.17 -0.04 0.89 0.85 2dloA11 ASP 27 H 0.02 -0.03 0.16 -0.55 8.40 8.00 2dloA11 ASP 27 HA 0.01 0.12 0.44 -0.75 4.63 4.45 2dloA11 ASP 27 HB2 -0.01 -0.10 0.24 -0.04 2.71 2.80 2dloA11 ASP 27 HB3 -0.00 0.06 0.06 -0.04 2.70 2.78 2dloA11 ARG 28 H 0.04 0.08 0.09 -0.55 8.46 8.12 2dloA11 ARG 28 HA 0.03 0.25 0.75 -0.75 4.34 4.62 2dloA11 ARG 28 HB2 0.02 0.11 -0.09 -0.04 1.90 1.89 2dloA11 ARG 28 HB3 0.03 -0.08 0.02 -0.04 1.80 1.73 2dloA11 ARG 28 HG2 0.04 -0.08 -0.30 -0.04 1.67 1.29 2dloA11 ARG 28 HG3 0.03 -0.00 -0.04 -0.04 1.67 1.62 2dloA11 ARG 28 HD2 0.01 0.04 -0.02 -0.04 3.22 3.22 2dloA11 ARG 28 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.12 2dloA11 ILE 29 H 0.03 0.25 0.07 -0.55 8.25 8.05 2dloA11 ILE 29 HA 0.07 0.13 0.88 -0.75 4.18 4.50 2dloA11 ILE 29 HB 0.02 0.04 0.10 -0.04 1.89 2.01 2dloA11 ILE 29 HG12 0.03 0.00 -0.12 -0.04 1.49 1.37 2dloA11 ILE 29 HG13 0.04 -0.02 -0.38 -0.04 1.21 0.82 2dloA11 ILE 29 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 2dloA11 ILE 29 HD13 0.01 0.02 0.01 -0.04 0.88 0.87 2dloA11 LEU 30 H 0.06 0.47 0.18 -0.55 8.37 8.53 2dloA11 LEU 30 HA -0.00 0.14 0.86 -0.75 4.35 4.59 2dloA11 LEU 30 HB2 0.01 -0.05 -0.09 -0.04 1.64 1.47 2dloA11 LEU 30 HB3 0.04 0.18 -0.08 -0.04 1.64 1.74 2dloA11 LEU 30 HG -0.11 0.09 -0.17 -0.04 1.64 1.41 2dloA11 LEU 30 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2dloA11 LEU 30 HD23 -0.33 -0.02 -0.40 -0.04 0.89 0.09 2dloA11 ARG 31 H -0.01 0.20 0.13 -0.55 8.46 8.22 2dloA11 ARG 31 HA 0.05 0.15 0.65 -0.75 4.34 4.44 2dloA11 ARG 31 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 2dloA11 ARG 31 HB3 0.01 0.03 -0.06 -0.04 1.80 1.75 2dloA11 ARG 31 HG2 0.01 -0.02 -0.12 -0.04 1.67 1.50 2dloA11 ARG 31 HG3 0.00 0.03 -0.00 -0.04 1.67 1.66 2dloA11 ARG 31 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 2dloA11 ARG 31 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2dloA11 ALA 32 H 0.12 0.84 0.25 -0.55 8.40 9.06 2dloA11 ALA 32 HA -0.08 0.07 0.65 -0.75 4.34 4.22 2dloA11 ALA 32 HB3 -0.70 0.03 -0.12 -0.04 1.41 0.58 2dloA11 MET 33 H 0.08 0.20 0.11 -0.55 8.47 8.31 2dloA11 MET 33 HA 0.09 0.05 0.32 -0.75 4.52 4.23 2dloA11 MET 33 HB2 0.12 0.18 -0.08 -0.04 2.15 2.33 2dloA11 MET 33 HB3 0.12 0.03 0.21 -0.04 2.03 2.35 2dloA11 MET 33 HG2 0.33 -0.06 -0.13 -0.04 2.63 2.73 2dloA11 MET 33 HG3 0.16 0.03 -0.11 -0.04 2.56 2.60 2dloA11 MET 33 HE3 0.10 0.00 0.02 -0.04 2.10 2.18 2dloA11 GLY 34 H 0.06 0.03 -0.46 -0.55 8.43 7.50 2dloA11 GLY 34 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 2dloA11 GLY 34 HA3 0.06 0.15 0.56 -0.51 4.01 4.26 2dloA11 LYS 35 H 0.21 0.28 -0.77 -0.55 8.42 7.59 2dloA11 LYS 35 HA 0.04 0.11 0.61 -0.75 4.32 4.32 2dloA11 LYS 35 HB2 0.40 0.09 0.06 -0.04 1.87 2.38 2dloA11 LYS 35 HB3 -0.26 -0.04 0.08 -0.04 1.79 1.53 2dloA11 LYS 35 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.44 2dloA11 LYS 35 HG3 0.07 0.03 -0.00 -0.04 1.46 1.51 2dloA11 LYS 35 HD2 0.10 0.02 0.04 -0.04 1.69 1.82 2dloA11 LYS 35 HD3 -0.14 -0.02 0.07 -0.04 1.68 1.56 2dloA11 LYS 35 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.94 2dloA11 LYS 35 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2dloA11 ALA 36 H -0.19 0.17 0.15 -0.55 8.40 7.99 2dloA11 ALA 36 HA 0.09 0.20 0.91 -0.75 4.34 4.79 2dloA11 ALA 36 HB3 -0.06 0.00 -0.09 -0.04 1.41 1.22 2dloA11 TYR 37 H 0.21 0.88 0.29 -0.55 8.29 9.12 2dloA11 TYR 37 HA -0.10 -0.05 0.91 -0.75 4.56 4.57 2dloA11 TYR 37 HB2 0.07 0.13 -0.03 -0.04 3.06 3.18 2dloA11 TYR 37 HB3 0.11 -0.13 0.10 -0.04 2.98 3.02 2dloA11 TYR 37 HD2 0.03 0.00 -0.26 -0.04 7.15 6.89 2dloA11 TYR 37 HE2 0.04 0.16 -0.19 -0.04 6.85 6.82 2dloA11 HIS 38 H 0.05 0.02 0.22 -0.55 8.41 8.16 2dloA11 HIS 38 HA 0.06 0.27 0.61 -0.75 4.63 4.81 2dloA11 HIS 38 HB2 0.08 -0.09 0.24 -0.04 3.26 3.45 2dloA11 HIS 38 HB3 0.05 0.02 0.15 -0.04 3.20 3.38 2dloA11 HIS 38 HD2 0.03 0.15 0.09 -0.04 6.97 7.19 2dloA11 HIS 38 HE1 0.01 0.04 -0.07 -0.04 7.75 7.69 2dloA11 PRO 39 HA 0.06 0.13 0.36 -0.51 4.44 4.48 2dloA11 PRO 39 HB2 0.04 0.07 0.07 -0.04 2.28 2.42 2dloA11 PRO 39 HB3 0.04 0.05 0.05 -0.04 2.02 2.11 2dloA11 PRO 39 HG2 0.03 0.04 -0.00 -0.04 2.03 2.06 2dloA11 PRO 39 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 2dloA11 PRO 39 HD2 0.13 0.02 0.27 -0.04 3.68 4.07 2dloA11 PRO 39 HD3 0.14 0.33 0.21 -0.04 3.65 4.28 2dloA11 GLY 40 H 0.14 -0.24 -0.80 -0.55 8.43 6.99 2dloA11 GLY 40 HA2 0.06 0.27 0.83 -0.51 4.01 4.66 2dloA11 GLY 40 HA3 0.05 0.03 0.18 -0.51 4.01 3.76 2dloA11 CYS 41 H 0.18 -0.18 -0.07 -0.55 8.50 7.88 2dloA11 CYS 41 HA 0.09 0.18 0.42 -0.75 4.58 4.52 2dloA11 CYS 41 HB2 0.22 -0.16 0.20 -0.04 2.97 3.20 2dloA11 CYS 41 HB3 0.14 0.05 -0.01 -0.04 2.97 3.11 2dloA11 PHE 42 H 0.24 0.21 -0.14 -0.55 8.34 8.08 2dloA11 PHE 42 HA -0.11 0.04 0.31 -0.75 4.62 4.10 2dloA11 PHE 42 HB2 -0.06 0.02 -0.02 -0.04 3.15 3.05 2dloA11 PHE 42 HB3 -0.10 -0.03 -0.11 -0.04 3.06 2.77 2dloA11 PHE 42 HD2 -0.43 -0.01 -0.18 -0.04 7.28 6.62 2dloA11 PHE 42 HE2 -1.18 0.00 -0.14 -0.04 7.38 6.02 2dloA11 PHE 42 HZ -0.85 -0.06 -0.14 -0.04 7.32 6.22 2dloA11 THR 43 H -0.32 0.28 0.26 -0.55 8.28 7.95 2dloA11 THR 43 HA -0.10 0.02 0.57 -0.75 4.39 4.12 2dloA11 THR 43 HB -0.01 -0.12 -0.47 -0.04 4.32 3.68 2dloA11 THR 43 HG23 0.02 0.01 -0.55 -0.04 1.22 0.65 2dloA11 CYS 44 H -0.10 0.31 -0.01 -0.55 8.50 8.15 2dloA11 CYS 44 HA -0.24 0.24 0.43 -0.75 4.58 4.26 2dloA11 CYS 44 HB2 -0.08 0.16 0.18 -0.04 2.97 3.19 2dloA11 CYS 44 HB3 -0.12 -0.31 0.13 -0.04 2.97 2.64 2dloA11 VAL 45 H -0.25 0.18 0.26 -0.55 8.24 7.87 2dloA11 VAL 45 HA -0.24 0.27 0.74 -0.75 4.13 4.15 2dloA11 VAL 45 HB -0.13 0.05 0.06 -0.04 2.12 2.06 2dloA11 VAL 45 HG13 -0.24 0.03 -0.05 -0.04 0.97 0.67 2dloA11 VAL 45 HG23 -0.33 -0.05 -0.09 -0.04 0.95 0.44 2dloA11 VAL 46 H -0.19 -0.16 0.07 -0.55 8.24 7.42 2dloA11 VAL 46 HA -0.13 0.30 0.74 -0.75 4.13 4.29 2dloA11 VAL 46 HB 0.02 -0.24 0.22 -0.04 2.12 2.08 2dloA11 VAL 46 HG13 0.02 0.05 -0.13 -0.04 0.97 0.86 2dloA11 VAL 46 HG23 0.13 0.02 -0.04 -0.04 0.95 1.01 2dloA11 CYS 47 H -0.08 -0.03 0.12 -0.55 8.50 7.96 2dloA11 CYS 47 HA 0.05 0.22 0.45 -0.75 4.58 4.55 2dloA11 CYS 47 HB2 0.03 0.10 0.05 -0.04 2.97 3.11 2dloA11 CYS 47 HB3 0.02 0.01 0.09 -0.04 2.97 3.05 2dloA11 HIS 48 H -0.27 -0.20 -0.51 -0.55 8.41 6.89 2dloA11 HIS 48 HA -0.04 0.32 0.08 -0.75 4.63 4.24 2dloA11 HIS 48 HB2 -0.01 0.20 -0.02 -0.04 3.26 3.39 2dloA11 HIS 48 HB3 -0.02 -0.01 0.08 -0.04 3.20 3.20 2dloA11 HIS 48 HD2 -0.04 0.02 -0.05 -0.04 6.97 6.86 2dloA11 HIS 48 HE1 0.00 -0.06 -0.00 -0.04 7.75 7.65 2dloA11 ARG 49 H -0.01 -0.14 -0.17 -0.55 8.46 7.59 2dloA11 ARG 49 HA 0.04 0.23 0.74 -0.75 4.34 4.59 2dloA11 ARG 49 HB2 0.03 0.07 0.03 -0.04 1.90 1.98 2dloA11 ARG 49 HB3 0.03 -0.01 -0.07 -0.04 1.80 1.70 2dloA11 ARG 49 HG2 0.00 -0.22 0.03 -0.04 1.67 1.45 2dloA11 ARG 49 HG3 0.02 0.21 -0.34 -0.04 1.67 1.52 2dloA11 ARG 49 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.11 2dloA11 ARG 49 HD3 0.03 0.10 -0.04 -0.04 3.22 3.26 2dloA11 GLY 50 H 0.03 0.16 0.14 -0.55 8.43 8.21 2dloA11 GLY 50 HA2 0.03 0.16 0.35 -0.51 4.01 4.04 2dloA11 GLY 50 HA3 0.03 0.04 0.36 -0.51 4.01 3.93 2dloA11 LEU 51 H 0.06 0.65 0.20 -0.55 8.37 8.74 2dloA11 LEU 51 HA 0.07 0.16 0.77 -0.75 4.35 4.60 2dloA11 LEU 51 HB2 0.01 0.03 -0.27 -0.04 1.64 1.37 2dloA11 LEU 51 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 2dloA11 LEU 51 HG -0.08 0.18 -0.13 -0.04 1.64 1.57 2dloA11 LEU 51 HD13 -0.30 -0.04 -0.38 -0.04 0.93 0.17 2dloA11 LEU 51 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2dloA11 ASP 52 H 0.06 0.17 -0.35 -0.55 8.40 7.74 2dloA11 ASP 52 HA -0.02 0.13 0.73 -0.75 4.63 4.71 2dloA11 ASP 52 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 2dloA11 ASP 52 HB3 0.04 0.01 0.13 -0.04 2.70 2.84 2dloA11 GLY 53 H 0.00 0.27 0.03 -0.55 8.43 8.19 2dloA11 GLY 53 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 2dloA11 GLY 53 HA3 0.02 0.15 0.69 -0.51 4.01 4.36 2dloA11 ILE 54 H 0.06 0.15 -0.75 -0.55 8.25 7.16 2dloA11 ILE 54 HA 0.05 0.06 0.29 -0.75 4.18 3.82 2dloA11 ILE 54 HB 0.07 0.04 -0.00 -0.04 1.89 1.95 2dloA11 ILE 54 HG12 0.06 0.21 0.01 -0.04 1.49 1.73 2dloA11 ILE 54 HG13 0.10 -0.16 -0.39 -0.04 1.21 0.71 2dloA11 ILE 54 HG23 0.04 0.01 -0.01 -0.04 0.93 0.94 2dloA11 ILE 54 HD13 0.14 -0.03 -0.41 -0.04 0.88 0.54 2dloA11 PRO 55 HA -0.03 0.10 0.49 -0.51 4.44 4.48 2dloA11 PRO 55 HB2 -0.04 -0.00 0.01 -0.04 2.28 2.21 2dloA11 PRO 55 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 2dloA11 PRO 55 HG2 0.02 -0.07 0.15 -0.04 2.03 2.09 2dloA11 PRO 55 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2dloA11 PRO 55 HD2 0.04 0.04 0.20 -0.04 3.68 3.92 2dloA11 PRO 55 HD3 0.02 0.17 0.18 -0.04 3.65 3.98 2dloA11 PHE 56 H -0.25 0.28 0.24 -0.55 8.34 8.06 2dloA11 PHE 56 HA -0.09 0.00 0.72 -0.75 4.62 4.50 2dloA11 PHE 56 HB2 -0.03 -0.09 -0.13 -0.04 3.15 2.87 2dloA11 PHE 56 HB3 0.02 0.10 -0.36 -0.04 3.06 2.78 2dloA11 PHE 56 HD2 0.01 0.11 -0.27 -0.04 7.28 7.08 2dloA11 PHE 56 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.21 2dloA11 PHE 56 HZ 0.03 -0.11 -0.05 -0.04 7.32 7.15 2dloA11 THR 57 H 0.05 0.31 0.10 -0.55 8.28 8.19 2dloA11 THR 57 HA -0.26 0.11 0.78 -0.75 4.39 4.26 2dloA11 THR 57 HB -0.43 0.04 -0.12 -0.04 4.32 3.78 2dloA11 THR 57 HG23 -1.17 0.01 -0.01 -0.04 1.22 0.01 2dloA11 VAL 58 H -0.04 0.16 0.12 -0.55 8.24 7.92 2dloA11 VAL 58 HA 0.08 0.11 0.69 -0.75 4.13 4.25 2dloA11 VAL 58 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 2dloA11 VAL 58 HG13 0.16 0.00 -0.16 -0.04 0.97 0.94 2dloA11 VAL 58 HG23 0.04 0.02 -0.06 -0.04 0.95 0.92 2dloA11 ASP 59 H 0.10 0.01 0.10 -0.55 8.40 8.06 2dloA11 ASP 59 HA 0.09 0.30 0.78 -0.75 4.63 5.04 2dloA11 ASP 59 HB2 0.26 0.13 -0.17 -0.04 2.71 2.89 2dloA11 ASP 59 HB3 0.22 -0.14 0.03 -0.04 2.70 2.76 2dloA11 ALA 60 H 0.11 0.25 0.16 -0.55 8.40 8.38 2dloA11 ALA 60 HA 0.06 0.13 0.41 -0.75 4.34 4.18 2dloA11 ALA 60 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 2dloA11 THR 61 H 0.11 0.03 -0.27 -0.55 8.28 7.61 2dloA11 THR 61 HA 0.05 0.16 0.41 -0.75 4.39 4.26 2dloA11 THR 61 HB 0.07 0.08 0.04 -0.04 4.32 4.47 2dloA11 THR 61 HG23 0.07 0.02 -0.01 -0.04 1.22 1.26 2dloA11 SER 62 H 0.07 0.37 -0.70 -0.55 8.46 7.65 2dloA11 SER 62 HA 0.04 -0.01 0.29 -0.75 4.49 4.05 2dloA11 SER 62 HB2 0.02 0.21 0.08 -0.04 3.95 4.23 2dloA11 SER 62 HB3 0.02 -0.06 0.18 -0.04 3.93 4.03 2dloA11 GLN 63 H 0.05 -0.05 -0.24 -0.55 8.47 7.68 2dloA11 GLN 63 HA -0.14 0.28 0.88 -0.75 4.36 4.63 2dloA11 GLN 63 HB2 0.11 -0.09 0.03 -0.04 2.15 2.16 2dloA11 GLN 63 HB3 -0.31 0.01 -0.03 -0.04 2.02 1.65 2dloA11 GLN 63 HG2 -0.03 0.13 -0.15 -0.04 2.40 2.30 2dloA11 GLN 63 HG3 0.04 0.05 -0.45 -0.04 2.39 2.00 2dloA11 GLN 63 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 2dloA11 GLN 63 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 2dloA11 ILE 64 H -0.19 0.27 -0.11 -0.55 8.25 7.67 2dloA11 ILE 64 HA -0.04 0.01 0.21 -0.75 4.18 3.61 2dloA11 ILE 64 HB -0.45 0.08 0.06 -0.04 1.89 1.53 2dloA11 ILE 64 HG12 -0.10 -0.03 -0.11 -0.04 1.49 1.20 2dloA11 ILE 64 HG13 -0.22 0.02 -0.02 -0.04 1.21 0.95 2dloA11 ILE 64 HG23 -0.48 -0.00 -0.32 -0.04 0.93 0.08 2dloA11 ILE 64 HD13 -0.89 0.02 -0.10 -0.04 0.88 -0.12 2dloA11 HIS 65 H 0.08 0.44 0.30 -0.55 8.41 8.69 2dloA11 HIS 65 HA 0.00 -0.05 1.04 -0.75 4.63 4.87 2dloA11 HIS 65 HB2 0.20 0.10 0.21 -0.04 3.26 3.73 2dloA11 HIS 65 HB3 0.18 -0.10 0.02 -0.04 3.20 3.26 2dloA11 HIS 65 HD2 0.02 -0.18 0.02 -0.04 6.97 6.78 2dloA11 HIS 65 HE1 0.07 -0.06 -0.03 -0.04 7.75 7.69 2dloA11 CYS 66 H 0.05 0.05 0.16 -0.55 8.50 8.22 2dloA11 CYS 66 HA 0.08 0.14 0.42 -0.75 4.58 4.47 2dloA11 CYS 66 HB2 0.04 0.11 0.09 -0.04 2.97 3.17 2dloA11 CYS 66 HB3 0.02 0.07 0.14 -0.04 2.97 3.15 2dloA11 ILE 67 H 0.01 0.35 0.24 -0.55 8.25 8.30 2dloA11 ILE 67 HA -0.14 0.10 0.31 -0.75 4.18 3.69 2dloA11 ILE 67 HB -0.03 -0.07 0.11 -0.04 1.89 1.86 2dloA11 ILE 67 HG12 -0.03 0.27 0.05 -0.04 1.49 1.73 2dloA11 ILE 67 HG13 -0.04 0.01 -0.02 -0.04 1.21 1.12 2dloA11 ILE 67 HG23 -0.24 0.02 -0.11 -0.04 0.93 0.55 2dloA11 ILE 67 HD13 -0.19 -0.01 -0.12 -0.04 0.88 0.52 2dloA11 GLU 68 H 0.02 0.07 -0.27 -0.55 8.60 7.87 2dloA11 GLU 68 HA 0.10 0.08 0.33 -0.75 4.29 4.05 2dloA11 GLU 68 HB2 0.05 -0.11 0.07 -0.04 2.09 2.06 2dloA11 GLU 68 HB3 0.06 0.06 -0.03 -0.04 1.99 2.04 2dloA11 GLU 68 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 2dloA11 GLU 68 HG3 0.05 0.03 0.02 -0.04 2.34 2.39 2dloA11 ASP 69 H 0.07 0.04 -0.12 -0.55 8.40 7.84 2dloA11 ASP 69 HA 0.06 0.07 0.46 -0.75 4.63 4.47 2dloA11 ASP 69 HB2 0.12 -0.06 0.16 -0.04 2.71 2.89 2dloA11 ASP 69 HB3 0.09 0.06 -0.02 -0.04 2.70 2.80 2dloA11 PHE 70 H 0.20 0.53 -0.21 -0.55 8.34 8.31 2dloA11 PHE 70 HA 0.06 -0.04 0.23 -0.75 4.62 4.12 2dloA11 PHE 70 HB2 0.01 0.09 -0.03 -0.04 3.15 3.17 2dloA11 PHE 70 HB3 -0.16 0.00 -0.13 -0.04 3.06 2.72 2dloA11 PHE 70 HD2 -0.31 -0.01 -0.11 -0.04 7.28 6.81 2dloA11 PHE 70 HE2 -0.35 -0.02 -0.08 -0.04 7.38 6.90 2dloA11 PHE 70 HZ -0.29 -0.01 -0.04 -0.04 7.32 6.94 2dloA11 HIS 71 H 0.07 0.42 -0.83 -0.55 8.41 7.52 2dloA11 HIS 71 HA -0.22 0.04 0.46 -0.75 4.63 4.16 2dloA11 HIS 71 HB2 0.05 0.22 0.19 -0.04 3.26 3.68 2dloA11 HIS 71 HB3 0.00 -0.05 -0.03 -0.04 3.20 3.09 2dloA11 HIS 71 HD2 0.06 -0.05 -0.10 -0.04 6.97 6.83 2dloA11 HIS 71 HE1 0.16 -0.02 -0.06 -0.04 7.75 7.78 2dloA11 ARG 72 H 0.13 0.38 0.19 -0.55 8.46 8.60 2dloA11 ARG 72 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 2dloA11 ARG 72 HB2 0.05 -0.02 0.22 -0.04 1.90 2.11 2dloA11 ARG 72 HB3 0.02 0.03 -0.02 -0.04 1.80 1.78 2dloA11 ARG 72 HG2 0.06 -0.00 0.09 -0.04 1.67 1.78 2dloA11 ARG 72 HG3 0.04 -0.06 0.03 -0.04 1.67 1.63 2dloA11 ARG 72 HD2 0.01 0.03 0.00 -0.04 3.22 3.23 2dloA11 ARG 72 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 2dloA11 LYS 73 H 0.03 0.61 -0.16 -0.55 8.42 8.34 2dloA11 LYS 73 HA -0.07 0.01 0.31 -0.75 4.32 3.81 2dloA11 LYS 73 HB2 -0.04 -0.06 -0.11 -0.04 1.87 1.62 2dloA11 LYS 73 HB3 0.07 0.06 -0.11 -0.04 1.79 1.77 2dloA11 LYS 73 HG2 -0.29 0.02 -0.12 -0.04 1.46 1.03 2dloA11 LYS 73 HG3 -0.13 -0.01 -0.01 -0.04 1.46 1.27 2dloA11 LYS 73 HD2 -0.22 -0.01 -0.06 -0.04 1.69 1.35 2dloA11 LYS 73 HD3 -0.27 -0.09 -0.10 -0.04 1.68 1.18 2dloA11 LYS 73 HE2 -0.22 0.06 -0.10 -0.04 2.99 2.68 2dloA11 LYS 73 HE3 -0.84 -0.05 -0.06 -0.04 2.99 2.00 2dloA11 PHE 74 H 0.16 0.34 -0.40 -0.55 8.34 7.89 2dloA11 PHE 74 HA -0.13 0.05 0.54 -0.75 4.62 4.32 2dloA11 PHE 74 HB2 -0.42 0.19 0.18 -0.04 3.15 3.06 2dloA11 PHE 74 HB3 -0.21 -0.10 0.18 -0.04 3.06 2.89 2dloA11 PHE 74 HD2 -0.24 0.06 -0.01 -0.04 7.28 7.05 2dloA11 PHE 74 HE2 -0.05 0.02 -0.05 -0.04 7.38 7.25 2dloA11 PHE 74 HZ 0.06 -0.11 -0.04 -0.04 7.32 7.19 2dloA11 ALA 75 H -0.01 0.56 -0.78 -0.55 8.40 7.62 2dloA11 ALA 75 HA -0.01 0.04 0.92 -0.75 4.34 4.53 2dloA11 ALA 75 HB3 -0.00 -0.01 -0.08 -0.04 1.41 1.28 2dloA11 SER 76 H -0.02 0.09 0.13 -0.55 8.46 8.11 2dloA11 SER 76 HA -0.02 -0.05 0.33 -0.75 4.49 4.00 2dloA11 SER 76 HB2 -0.02 0.24 -0.05 -0.04 3.95 4.08 2dloA11 SER 76 HB3 -0.02 -0.05 0.21 -0.04 3.93 4.04 2dloA11 GLY 77 H -0.04 0.11 -0.21 -0.55 8.43 7.74 2dloA11 GLY 77 HA2 -0.04 0.02 0.42 -0.51 4.01 3.90 2dloA11 GLY 77 HA3 -0.07 0.17 0.19 -0.51 4.01 3.80 2dloA11 PRO 78 HA -0.04 0.02 0.46 -0.51 4.44 4.37 2dloA11 PRO 78 HB2 -0.04 -0.00 0.00 -0.04 2.28 2.20 2dloA11 PRO 78 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 2dloA11 PRO 78 HG2 -0.05 0.03 0.15 -0.04 2.03 2.12 2dloA11 PRO 78 HG3 -0.03 0.02 0.09 -0.04 2.03 2.06 2dloA11 PRO 78 HD2 -0.05 0.15 0.21 -0.04 3.68 3.95 2dloA11 PRO 78 HD3 -0.04 0.10 0.13 -0.04 3.65 3.81 2dloA11 SER 79 H -0.05 0.25 0.21 -0.55 8.46 8.32 2dloA11 SER 79 HA -0.10 -0.02 0.53 -0.75 4.49 4.15 2dloA11 SER 79 HB2 -0.23 0.18 -0.48 -0.04 3.95 3.38 2dloA11 SER 79 HB3 -0.21 0.06 -0.11 -0.04 3.93 3.63 2dloA11 SER 80 H -0.05 0.05 0.12 -0.55 8.46 8.04 2dloA11 SER 80 HA 0.01 0.23 0.85 -0.75 4.49 4.82 2dloA11 SER 80 HB2 -0.00 0.04 0.04 -0.04 3.95 3.98 2dloA11 SER 80 HB3 -0.00 -0.09 0.15 -0.04 3.93 3.95 2dloA11 GLY 81 H 0.01 -0.02 0.06 -0.55 8.43 7.93 2dloA11 GLY 81 HA2 0.16 0.27 0.49 -0.51 4.01 4.42 2dloA11 GLY 81 HA3 0.08 0.05 0.16 -0.51 4.01 3.79