============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 39 1.040 -1.001 1.846 3.204 -99.200 -91.000 TRP6 39 1.020 -2.547 0.153 3.761 -99.200 -91.000 TYR 52 0.840 -2.847 6.129 4.831 -99.200 -91.000 TYR 55 0.840 -10.282 2.013 -4.491 -99.200 -91.000 TYR 56 0.840 -10.560 -5.970 0.041 -99.200 -91.000 HIS 63 0.900 -14.910 2.635 -13.084 -99.200 -91.000 TRP 67 1.040 -12.759 -3.270 -8.457 -99.200 -91.000 TRP6 67 1.020 -10.410 -3.470 -8.540 -99.200 -91.000 HIS 70 0.900 -10.794 -3.640 4.457 -99.200 -91.000 TYR 89 0.840 -9.472 -11.637 -3.936 -99.200 -91.000 PHE 96 1.000 -8.974 9.153 2.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlhA12 GLY 1 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2dlhA12 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 2dlhA12 SER 2 H 0.00 0.05 0.11 -0.55 8.46 8.08 2dlhA12 SER 2 HA 0.00 0.12 0.60 -0.75 4.49 4.46 2dlhA12 SER 2 HB2 0.00 0.15 0.03 -0.04 3.95 4.09 2dlhA12 SER 2 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 2dlhA12 SER 3 H 0.00 -0.06 0.01 -0.55 8.46 7.87 2dlhA12 SER 3 HA 0.00 0.07 0.30 -0.75 4.49 4.11 2dlhA12 SER 3 HB2 0.00 0.02 -0.44 -0.04 3.95 3.49 2dlhA12 SER 3 HB3 0.00 0.08 0.03 -0.04 3.93 4.00 2dlhA12 GLY 4 H 0.00 0.21 0.04 -0.55 8.43 8.14 2dlhA12 GLY 4 HA2 0.00 -0.01 0.40 -0.51 4.01 3.89 2dlhA12 GLY 4 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 2dlhA12 SER 5 H 0.00 0.09 0.08 -0.55 8.46 8.08 2dlhA12 SER 5 HA 0.00 -0.06 0.43 -0.75 4.49 4.10 2dlhA12 SER 5 HB2 0.00 -0.07 -0.30 -0.04 3.95 3.54 2dlhA12 SER 5 HB3 0.00 0.12 0.21 -0.04 3.93 4.22 2dlhA12 SER 6 H 0.00 0.02 0.11 -0.55 8.46 8.04 2dlhA12 SER 6 HA 0.00 0.09 0.41 -0.75 4.49 4.23 2dlhA12 SER 6 HB2 0.00 -0.04 0.13 -0.04 3.95 4.00 2dlhA12 SER 6 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 2dlhA12 GLY 7 H 0.00 0.18 0.22 -0.55 8.43 8.28 2dlhA12 GLY 7 HA2 0.00 -0.00 0.31 -0.51 4.01 3.81 2dlhA12 GLY 7 HA3 0.00 0.17 0.49 -0.51 4.01 4.16 2dlhA12 PRO 8 HA 0.00 0.05 0.49 -0.51 4.44 4.48 2dlhA12 PRO 8 HB2 -0.00 0.03 0.12 -0.04 2.28 2.38 2dlhA12 PRO 8 HB3 -0.00 0.01 0.12 -0.04 2.02 2.11 2dlhA12 PRO 8 HG2 -0.00 0.04 0.17 -0.04 2.03 2.20 2dlhA12 PRO 8 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2dlhA12 PRO 8 HD2 -0.00 0.15 0.20 -0.04 3.68 3.98 2dlhA12 PRO 8 HD3 -0.00 0.09 0.17 -0.04 3.65 3.87 2dlhA12 VAL 9 H 0.00 0.29 0.38 -0.55 8.24 8.36 2dlhA12 VAL 9 HA 0.00 0.16 0.88 -0.75 4.13 4.42 2dlhA12 VAL 9 HB 0.00 -0.13 0.08 -0.04 2.12 2.03 2dlhA12 VAL 9 HG13 0.00 0.00 -0.37 -0.04 0.97 0.56 2dlhA12 VAL 9 HG23 0.00 0.04 0.06 -0.04 0.95 1.01 2dlhA12 LEU 10 H 0.00 0.17 0.09 -0.55 8.37 8.08 2dlhA12 LEU 10 HA 0.00 0.24 0.90 -0.75 4.35 4.74 2dlhA12 LEU 10 HB2 0.00 -0.02 -0.02 -0.04 1.64 1.56 2dlhA12 LEU 10 HB3 0.00 -0.00 0.16 -0.04 1.64 1.76 2dlhA12 LEU 10 HG 0.00 0.00 0.11 -0.04 1.64 1.71 2dlhA12 LEU 10 HD13 0.00 0.03 -0.04 -0.04 0.93 0.88 2dlhA12 LEU 10 HD23 0.00 -0.01 0.02 -0.04 0.89 0.87 2dlhA12 THR 11 H 0.00 0.19 -0.10 -0.55 8.28 7.82 2dlhA12 THR 11 HA 0.00 0.18 0.75 -0.75 4.39 4.57 2dlhA12 THR 11 HB 0.00 0.04 -0.17 -0.04 4.32 4.16 2dlhA12 THR 11 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 2dlhA12 GLN 12 H 0.00 0.06 0.06 -0.55 8.47 8.05 2dlhA12 GLN 12 HA 0.00 0.24 0.91 -0.75 4.36 4.76 2dlhA12 GLN 12 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 2dlhA12 GLN 12 HB3 0.00 0.03 -0.01 -0.04 2.02 2.00 2dlhA12 GLN 12 HG2 0.00 0.02 -0.01 -0.04 2.40 2.38 2dlhA12 GLN 12 HG3 0.00 0.12 -0.05 -0.04 2.39 2.42 2dlhA12 GLN 12 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 2dlhA12 GLN 12 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2dlhA12 THR 13 H 0.00 0.11 0.13 -0.55 8.28 7.97 2dlhA12 THR 13 HA 0.00 0.21 0.93 -0.75 4.39 4.77 2dlhA12 THR 13 HB 0.00 0.03 0.01 -0.04 4.32 4.32 2dlhA12 THR 13 HG23 0.00 0.05 -0.08 -0.04 1.22 1.15 2dlhA12 SER 14 H 0.00 0.32 0.11 -0.55 8.46 8.35 2dlhA12 SER 14 HA 0.00 0.11 0.71 -0.75 4.49 4.56 2dlhA12 SER 14 HB2 0.00 -0.03 0.13 -0.04 3.95 4.02 2dlhA12 SER 14 HB3 0.00 -0.07 -0.24 -0.04 3.93 3.59 2dlhA12 GLU 15 H 0.00 0.05 0.15 -0.55 8.60 8.26 2dlhA12 GLU 15 HA 0.01 0.11 0.48 -0.75 4.29 4.13 2dlhA12 GLU 15 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 2dlhA12 GLU 15 HB3 0.00 0.12 0.24 -0.04 1.99 2.31 2dlhA12 GLU 15 HG2 0.00 -0.11 0.04 -0.04 2.34 2.23 2dlhA12 GLU 15 HG3 0.00 0.04 -0.03 -0.04 2.34 2.31 2dlhA12 GLN 16 H 0.01 0.75 0.40 -0.55 8.47 9.09 2dlhA12 GLN 16 HA 0.01 0.11 0.82 -0.75 4.36 4.55 2dlhA12 GLN 16 HB2 0.01 -0.09 0.15 -0.04 2.15 2.18 2dlhA12 GLN 16 HB3 0.01 0.03 -0.05 -0.04 2.02 1.97 2dlhA12 GLN 16 HG2 0.01 0.22 0.15 -0.04 2.40 2.74 2dlhA12 GLN 16 HG3 0.01 0.05 -0.02 -0.04 2.39 2.39 2dlhA12 GLN 16 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2dlhA12 GLN 16 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 2dlhA12 ALA 17 H 0.02 0.10 0.09 -0.55 8.40 8.06 2dlhA12 ALA 17 HA 0.03 -0.01 0.49 -0.75 4.34 4.09 2dlhA12 ALA 17 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.37 2dlhA12 PRO 18 HA 0.03 0.33 0.50 -0.51 4.44 4.79 2dlhA12 PRO 18 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.26 2dlhA12 PRO 18 HB3 0.04 -0.01 0.03 -0.04 2.02 2.04 2dlhA12 PRO 18 HG2 0.07 0.07 -0.05 -0.04 2.03 2.09 2dlhA12 PRO 18 HG3 0.05 -0.11 -0.34 -0.04 2.03 1.59 2dlhA12 PRO 18 HD2 0.06 -0.01 -0.08 -0.04 3.68 3.61 2dlhA12 PRO 18 HD3 0.03 0.09 0.02 -0.04 3.65 3.75 2dlhA12 SER 19 H 0.03 0.39 0.18 -0.55 8.46 8.52 2dlhA12 SER 19 HA 0.02 0.19 0.87 -0.75 4.49 4.82 2dlhA12 SER 19 HB2 0.01 -0.05 0.23 -0.04 3.95 4.10 2dlhA12 SER 19 HB3 0.02 0.06 -0.04 -0.04 3.93 3.93 2dlhA12 SER 20 H 0.04 0.20 -0.02 -0.55 8.46 8.13 2dlhA12 SER 20 HA 0.02 0.14 0.80 -0.75 4.49 4.70 2dlhA12 SER 20 HB2 0.04 0.00 0.02 -0.04 3.95 3.97 2dlhA12 SER 20 HB3 0.03 0.13 0.05 -0.04 3.93 4.09 2dlhA12 ALA 21 H 0.02 0.09 0.13 -0.55 8.40 8.10 2dlhA12 ALA 21 HA 0.03 0.20 0.48 -0.75 4.34 4.30 2dlhA12 ALA 21 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2dlhA12 PRO 22 HA 0.09 0.10 0.30 -0.51 4.44 4.42 2dlhA12 PRO 22 HB2 0.07 0.07 -0.07 -0.04 2.28 2.31 2dlhA12 PRO 22 HB3 0.07 -0.00 -0.07 -0.04 2.02 1.98 2dlhA12 PRO 22 HG2 -0.03 -0.03 -0.03 -0.04 2.03 1.90 2dlhA12 PRO 22 HG3 -0.09 -0.10 -0.59 -0.04 2.03 1.21 2dlhA12 PRO 22 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 2dlhA12 PRO 22 HD3 0.04 0.02 0.22 -0.04 3.65 3.89 2dlhA12 ARG 23 H 0.10 0.45 0.13 -0.55 8.46 8.60 2dlhA12 ARG 23 HA 0.05 0.19 0.93 -0.75 4.34 4.76 2dlhA12 ARG 23 HB2 0.05 0.06 -0.01 -0.04 1.90 1.96 2dlhA12 ARG 23 HB3 0.04 -0.09 0.13 -0.04 1.80 1.84 2dlhA12 ARG 23 HG2 0.04 0.08 -0.21 -0.04 1.67 1.54 2dlhA12 ARG 23 HG3 0.05 0.07 -0.14 -0.04 1.67 1.61 2dlhA12 ARG 23 HD2 0.03 -0.02 -0.05 -0.04 3.22 3.14 2dlhA12 ARG 23 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 2dlhA12 ASP 24 H 0.05 0.18 0.14 -0.55 8.40 8.22 2dlhA12 ASP 24 HA 0.05 0.05 0.29 -0.75 4.63 4.26 2dlhA12 ASP 24 HB2 0.04 -0.05 -0.20 -0.04 2.71 2.46 2dlhA12 ASP 24 HB3 0.05 0.04 0.05 -0.04 2.70 2.80 2dlhA12 VAL 25 H 0.08 -0.01 -0.48 -0.55 8.24 7.28 2dlhA12 VAL 25 HA 0.21 0.28 0.67 -0.75 4.13 4.54 2dlhA12 VAL 25 HB 0.05 -0.01 0.09 -0.04 2.12 2.20 2dlhA12 VAL 25 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.75 2dlhA12 VAL 25 HG23 0.07 -0.02 -0.28 -0.04 0.95 0.68 2dlhA12 GLN 26 H 0.14 0.63 0.35 -0.55 8.47 9.04 2dlhA12 GLN 26 HA 0.06 0.09 0.65 -0.75 4.36 4.40 2dlhA12 GLN 26 HB2 0.05 0.04 -0.10 -0.04 2.15 2.11 2dlhA12 GLN 26 HB3 0.04 0.01 -0.06 -0.04 2.02 1.96 2dlhA12 GLN 26 HG2 0.04 0.06 0.04 -0.04 2.40 2.50 2dlhA12 GLN 26 HG3 0.05 -0.07 -0.63 -0.04 2.39 1.70 2dlhA12 GLN 26 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 2dlhA12 GLN 26 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2dlhA12 ALA 27 H 0.05 0.18 0.09 -0.55 8.40 8.16 2dlhA12 ALA 27 HA 0.05 0.28 1.04 -0.75 4.34 4.95 2dlhA12 ALA 27 HB3 0.03 -0.02 -0.08 -0.04 1.41 1.30 2dlhA12 ARG 28 H 0.01 0.80 0.36 -0.55 8.46 9.08 2dlhA12 ARG 28 HA 0.00 0.14 0.97 -0.75 4.34 4.69 2dlhA12 ARG 28 HB2 -0.00 0.07 0.02 -0.04 1.90 1.95 2dlhA12 ARG 28 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.73 2dlhA12 ARG 28 HG2 -0.00 0.19 0.23 -0.04 1.67 2.04 2dlhA12 ARG 28 HG3 -0.01 -0.01 -0.10 -0.04 1.67 1.51 2dlhA12 ARG 28 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.14 2dlhA12 ARG 28 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2dlhA12 MET 29 H -0.01 0.18 0.16 -0.55 8.47 8.25 2dlhA12 MET 29 HA -0.04 -0.02 0.57 -0.75 4.52 4.29 2dlhA12 MET 29 HB2 -0.01 0.05 0.18 -0.04 2.15 2.32 2dlhA12 MET 29 HB3 -0.02 0.02 -0.10 -0.04 2.03 1.89 2dlhA12 MET 29 HG2 -0.04 -0.03 -0.03 -0.04 2.63 2.49 2dlhA12 MET 29 HG3 -0.02 0.07 0.03 -0.04 2.56 2.60 2dlhA12 MET 29 HE3 -0.06 0.03 -0.14 -0.04 2.10 1.88 2dlhA12 LEU 30 H -0.04 0.42 0.43 -0.55 8.37 8.64 2dlhA12 LEU 30 HA -0.02 0.22 0.89 -0.75 4.35 4.68 2dlhA12 LEU 30 HB2 -0.03 -0.03 -0.24 -0.04 1.64 1.29 2dlhA12 LEU 30 HB3 -0.02 -0.04 -0.08 -0.04 1.64 1.46 2dlhA12 LEU 30 HG -0.02 0.08 -0.37 -0.04 1.64 1.28 2dlhA12 LEU 30 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.71 2dlhA12 LEU 30 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 2dlhA12 SER 31 H -0.04 0.61 0.37 -0.55 8.46 8.86 2dlhA12 SER 31 HA -0.02 0.18 0.57 -0.75 4.49 4.47 2dlhA12 SER 31 HB2 -0.02 0.04 -0.26 -0.04 3.95 3.66 2dlhA12 SER 31 HB3 -0.02 -0.24 -0.03 -0.04 3.93 3.59 2dlhA12 SER 32 H -0.02 0.22 0.13 -0.55 8.46 8.25 2dlhA12 SER 32 HA -0.02 0.03 0.31 -0.75 4.49 4.05 2dlhA12 SER 32 HB2 -0.01 0.07 0.04 -0.04 3.95 4.01 2dlhA12 SER 32 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 2dlhA12 THR 33 H -0.03 -0.03 -0.53 -0.55 8.28 7.15 2dlhA12 THR 33 HA -0.05 0.26 0.63 -0.75 4.39 4.47 2dlhA12 THR 33 HB -0.03 -0.15 0.23 -0.04 4.32 4.33 2dlhA12 THR 33 HG23 -0.01 0.13 -0.15 -0.04 1.22 1.14 2dlhA12 THR 34 H -0.05 0.45 -0.18 -0.55 8.28 7.95 2dlhA12 THR 34 HA -0.07 0.26 0.93 -0.75 4.39 4.75 2dlhA12 THR 34 HB -0.04 -0.04 -0.11 -0.04 4.32 4.10 2dlhA12 THR 34 HG23 -0.03 0.04 -0.02 -0.04 1.22 1.16 2dlhA12 ILE 35 H -0.09 0.76 0.34 -0.55 8.25 8.71 2dlhA12 ILE 35 HA -0.06 0.00 0.97 -0.75 4.18 4.34 2dlhA12 ILE 35 HB -0.07 -0.04 -0.03 -0.04 1.89 1.71 2dlhA12 ILE 35 HG12 -0.19 0.16 -0.09 -0.04 1.49 1.33 2dlhA12 ILE 35 HG13 -0.15 -0.16 -0.22 -0.04 1.21 0.65 2dlhA12 ILE 35 HG23 -0.12 0.05 -0.36 -0.04 0.93 0.45 2dlhA12 ILE 35 HD13 -0.20 0.00 -0.20 -0.04 0.88 0.45 2dlhA12 LEU 36 H -0.04 0.37 0.17 -0.55 8.37 8.32 2dlhA12 LEU 36 HA -0.02 0.09 0.85 -0.75 4.35 4.51 2dlhA12 LEU 36 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.53 2dlhA12 LEU 36 HB3 -0.02 0.10 0.04 -0.04 1.64 1.73 2dlhA12 LEU 36 HG -0.01 -0.04 -0.28 -0.04 1.64 1.27 2dlhA12 LEU 36 HD13 -0.02 0.01 -0.20 -0.04 0.93 0.67 2dlhA12 LEU 36 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.73 2dlhA12 VAL 37 H 0.05 0.71 0.32 -0.55 8.24 8.76 2dlhA12 VAL 37 HA 0.12 0.28 1.11 -0.75 4.13 4.88 2dlhA12 VAL 37 HB 0.30 -0.05 0.09 -0.04 2.12 2.42 2dlhA12 VAL 37 HG13 0.21 0.02 -0.23 -0.04 0.97 0.93 2dlhA12 VAL 37 HG23 -0.01 -0.01 -0.18 -0.04 0.95 0.70 2dlhA12 GLN 38 H 0.15 0.51 0.34 -0.55 8.47 8.93 2dlhA12 GLN 38 HA -0.26 0.19 1.11 -0.75 4.36 4.65 2dlhA12 GLN 38 HB2 -0.14 0.08 0.11 -0.04 2.15 2.16 2dlhA12 GLN 38 HB3 -0.08 -0.07 -0.05 -0.04 2.02 1.78 2dlhA12 GLN 38 HG2 0.02 -0.01 0.10 -0.04 2.40 2.47 2dlhA12 GLN 38 HG3 0.03 0.11 0.05 -0.04 2.39 2.54 2dlhA12 GLN 38 HE21 -0.05 -0.02 -0.05 -0.04 6.97 6.80 2dlhA12 GLN 38 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.55 2dlhA12 TRP 39 H -0.65 0.62 0.33 -0.55 7.97 7.73 2dlhA12 TRP 39 HA -0.04 0.37 0.53 -0.75 4.62 4.73 2dlhA12 TRP 39 HB2 -0.07 0.06 -0.00 -0.04 3.23 3.18 2dlhA12 TRP 39 HB3 -0.04 -0.06 -0.27 -0.04 3.23 2.82 2dlhA12 TRP 39 HD1 -0.37 0.13 -0.37 -0.04 7.22 6.56 2dlhA12 TRP 39 HE1 -1.35 -0.07 -0.16 -0.04 10.20 8.58 2dlhA12 TRP 39 HE3 -0.03 -0.03 -0.70 -0.04 7.59 6.79 2dlhA12 TRP 39 HZ2 0.06 -0.12 -0.17 -0.04 7.44 7.16 2dlhA12 TRP 39 HZ3 0.00 0.09 -0.20 -0.04 7.13 6.97 2dlhA12 TRP 39 HH2 0.08 -0.02 -0.30 -0.04 7.19 6.90 2dlhA12 LYS 40 H 0.18 0.72 0.21 -0.55 8.42 8.98 2dlhA12 LYS 40 HA -0.09 0.17 0.95 -0.75 4.32 4.60 2dlhA12 LYS 40 HB2 0.04 -0.07 -0.12 -0.04 1.87 1.68 2dlhA12 LYS 40 HB3 0.02 0.09 -0.01 -0.04 1.79 1.85 2dlhA12 LYS 40 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.39 2dlhA12 LYS 40 HG3 -0.04 0.04 -0.25 -0.04 1.46 1.17 2dlhA12 LYS 40 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 2dlhA12 LYS 40 HD3 0.01 -0.05 -0.10 -0.04 1.68 1.50 2dlhA12 LYS 40 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 2dlhA12 LYS 40 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2dlhA12 GLU 41 H 0.01 0.10 0.12 -0.55 8.60 8.27 2dlhA12 GLU 41 HA 0.17 0.02 0.33 -0.75 4.29 4.06 2dlhA12 GLU 41 HB2 0.06 -0.05 0.13 -0.04 2.09 2.19 2dlhA12 GLU 41 HB3 0.09 0.16 0.00 -0.04 1.99 2.20 2dlhA12 GLU 41 HG2 0.30 -0.01 0.07 -0.04 2.34 2.65 2dlhA12 GLU 41 HG3 0.16 -0.03 0.03 -0.04 2.34 2.46 2dlhA12 PRO 42 HA 0.08 0.18 0.31 -0.51 4.44 4.50 2dlhA12 PRO 42 HB2 0.07 -0.18 -0.14 -0.04 2.28 1.98 2dlhA12 PRO 42 HB3 0.10 0.23 -0.06 -0.04 2.02 2.25 2dlhA12 PRO 42 HG2 0.08 -0.01 -0.09 -0.04 2.03 1.97 2dlhA12 PRO 42 HG3 0.12 0.05 -0.01 -0.04 2.03 2.15 2dlhA12 PRO 42 HD2 0.18 0.06 0.17 -0.04 3.68 4.04 2dlhA12 PRO 42 HD3 0.29 0.12 0.13 -0.04 3.65 4.14 2dlhA12 GLU 43 H 0.05 0.17 0.06 -0.55 8.60 8.34 2dlhA12 GLU 43 HA 0.03 0.19 0.68 -0.75 4.29 4.45 2dlhA12 GLU 43 HB2 0.03 0.02 0.08 -0.04 2.09 2.18 2dlhA12 GLU 43 HB3 0.02 0.02 -0.05 -0.04 1.99 1.94 2dlhA12 GLU 43 HG2 0.02 0.03 0.08 -0.04 2.34 2.43 2dlhA12 GLU 43 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.32 2dlhA12 GLU 44 H 0.04 0.01 -0.13 -0.55 8.60 7.97 2dlhA12 GLU 44 HA 0.02 0.23 0.81 -0.75 4.29 4.59 2dlhA12 GLU 44 HB2 0.02 -0.03 -0.02 -0.04 2.09 2.02 2dlhA12 GLU 44 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2dlhA12 GLU 44 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2dlhA12 GLU 44 HG3 0.02 0.14 -0.03 -0.04 2.34 2.43 2dlhA12 PRO 45 HA 0.03 0.04 0.33 -0.51 4.44 4.34 2dlhA12 PRO 45 HB2 0.01 0.10 0.03 -0.04 2.28 2.38 2dlhA12 PRO 45 HB3 0.04 0.04 0.04 -0.04 2.02 2.09 2dlhA12 PRO 45 HG2 0.02 -0.11 0.07 -0.04 2.03 1.97 2dlhA12 PRO 45 HG3 0.03 0.11 -0.02 -0.04 2.03 2.11 2dlhA12 PRO 45 HD2 0.02 0.21 -0.06 -0.04 3.68 3.81 2dlhA12 PRO 45 HD3 0.04 0.19 -0.52 -0.04 3.65 3.31 2dlhA12 ASN 46 H 0.02 0.12 -0.08 -0.55 8.53 8.05 2dlhA12 ASN 46 HA 0.01 -0.01 0.22 -0.75 4.76 4.23 2dlhA12 ASN 46 HB2 0.01 0.31 -0.09 -0.04 2.88 3.07 2dlhA12 ASN 46 HB3 0.01 -0.07 0.06 -0.04 2.79 2.75 2dlhA12 ASN 46 HD21 0.02 0.27 -0.11 -0.04 7.03 7.17 2dlhA12 ASN 46 HD22 0.02 -0.08 -0.11 -0.04 7.74 7.53 2dlhA12 GLY 47 H 0.01 0.06 -0.33 -0.55 8.43 7.62 2dlhA12 GLY 47 HA2 0.00 -0.05 0.31 -0.51 4.01 3.76 2dlhA12 GLY 47 HA3 -0.00 0.31 0.38 -0.51 4.01 4.19 2dlhA12 GLN 48 H -0.01 0.11 0.10 -0.55 8.47 8.13 2dlhA12 GLN 48 HA -0.02 0.05 0.55 -0.75 4.36 4.19 2dlhA12 GLN 48 HB2 -0.02 -0.05 0.17 -0.04 2.15 2.22 2dlhA12 GLN 48 HB3 -0.03 0.12 -0.03 -0.04 2.02 2.04 2dlhA12 GLN 48 HG2 -0.01 0.06 0.03 -0.04 2.40 2.44 2dlhA12 GLN 48 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 2dlhA12 GLN 48 HE21 -0.01 0.03 0.01 -0.04 6.97 6.97 2dlhA12 GLN 48 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 2dlhA12 ILE 49 H -0.05 0.12 0.22 -0.55 8.25 7.99 2dlhA12 ILE 49 HA -0.20 0.12 0.57 -0.75 4.18 3.92 2dlhA12 ILE 49 HB -0.09 -0.01 0.12 -0.04 1.89 1.87 2dlhA12 ILE 49 HG12 -0.03 0.04 0.11 -0.04 1.49 1.57 2dlhA12 ILE 49 HG13 0.04 -0.02 0.05 -0.04 1.21 1.24 2dlhA12 ILE 49 HG23 -0.57 -0.04 0.05 -0.04 0.93 0.33 2dlhA12 ILE 49 HD13 -0.08 0.05 -0.08 -0.04 0.88 0.73 2dlhA12 GLN 50 H -0.44 0.31 0.39 -0.55 8.47 8.19 2dlhA12 GLN 50 HA -0.13 0.21 0.91 -0.75 4.36 4.59 2dlhA12 GLN 50 HB2 -0.17 0.04 0.02 -0.04 2.15 2.00 2dlhA12 GLN 50 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 2dlhA12 GLN 50 HG2 -0.08 0.01 -0.10 -0.04 2.40 2.19 2dlhA12 GLN 50 HG3 0.01 -0.00 -0.04 -0.04 2.39 2.32 2dlhA12 GLN 50 HE21 -0.04 0.03 -0.18 -0.04 6.97 6.74 2dlhA12 GLN 50 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 2dlhA12 GLY 51 H -0.91 0.22 0.29 -0.55 8.43 7.49 2dlhA12 GLY 51 HA2 -0.31 -0.18 0.36 -0.51 4.01 3.38 2dlhA12 GLY 51 HA3 -0.18 0.25 0.49 -0.51 4.01 4.06 2dlhA12 TYR 52 H 0.25 0.19 0.23 -0.55 8.29 8.40 2dlhA12 TYR 52 HA 0.21 0.20 0.95 -0.75 4.56 5.16 2dlhA12 TYR 52 HB2 0.40 -0.13 -0.04 -0.04 3.06 3.25 2dlhA12 TYR 52 HB3 0.03 0.27 0.16 -0.04 2.98 3.39 2dlhA12 TYR 52 HD2 0.22 -0.02 0.00 -0.04 7.15 7.32 2dlhA12 TYR 52 HE2 0.10 -0.01 -0.08 -0.04 6.85 6.81 2dlhA12 ARG 53 H 0.30 0.33 0.17 -0.55 8.46 8.71 2dlhA12 ARG 53 HA 0.12 0.21 0.94 -0.75 4.34 4.86 2dlhA12 ARG 53 HB2 0.10 -0.01 -0.06 -0.04 1.90 1.88 2dlhA12 ARG 53 HB3 0.17 -0.02 -0.03 -0.04 1.80 1.87 2dlhA12 ARG 53 HG2 -0.37 -0.04 -0.08 -0.04 1.67 1.14 2dlhA12 ARG 53 HG3 -0.08 0.17 0.07 -0.04 1.67 1.80 2dlhA12 ARG 53 HD2 -0.02 -0.05 -0.09 -0.04 3.22 3.02 2dlhA12 ARG 53 HD3 -0.20 0.05 -0.08 -0.04 3.22 2.95 2dlhA12 VAL 54 H 0.06 0.20 0.08 -0.55 8.24 8.03 2dlhA12 VAL 54 HA 0.02 0.42 1.09 -0.75 4.13 4.91 2dlhA12 VAL 54 HB 0.18 -0.06 0.02 -0.04 2.12 2.22 2dlhA12 VAL 54 HG13 0.05 0.01 -0.25 -0.04 0.97 0.74 2dlhA12 VAL 54 HG23 -0.25 0.01 -0.28 -0.04 0.95 0.39 2dlhA12 TYR 55 H 0.37 0.81 0.31 -0.55 8.29 9.23 2dlhA12 TYR 55 HA 0.23 0.06 0.87 -0.75 4.56 4.97 2dlhA12 TYR 55 HB2 0.11 -0.02 0.15 -0.04 3.06 3.26 2dlhA12 TYR 55 HB3 0.28 0.01 -0.03 -0.04 2.98 3.19 2dlhA12 TYR 55 HD2 -0.08 0.12 -0.07 -0.04 7.15 7.08 2dlhA12 TYR 55 HE2 -0.07 0.05 -0.18 -0.04 6.85 6.60 2dlhA12 TYR 56 H 0.12 0.11 0.16 -0.55 8.29 8.12 2dlhA12 TYR 56 HA 0.17 0.33 0.70 -0.75 4.56 5.01 2dlhA12 TYR 56 HB2 0.16 0.08 0.00 -0.04 3.06 3.26 2dlhA12 TYR 56 HB3 0.11 -0.03 -0.25 -0.04 2.98 2.77 2dlhA12 TYR 56 HD2 0.10 -0.00 -0.28 -0.04 7.15 6.92 2dlhA12 TYR 56 HE2 -0.06 0.03 -0.15 -0.04 6.85 6.63 2dlhA12 THR 57 H -0.28 0.32 0.16 -0.55 8.28 7.93 2dlhA12 THR 57 HA -0.22 0.14 0.61 -0.75 4.39 4.16 2dlhA12 THR 57 HB -0.40 -0.15 -0.15 -0.04 4.32 3.58 2dlhA12 THR 57 HG23 -1.88 0.01 -0.40 -0.04 1.22 -1.09 2dlhA12 MET 58 H -0.42 0.20 0.15 -0.55 8.47 7.85 2dlhA12 MET 58 HA -1.18 0.21 0.56 -0.75 4.52 3.36 2dlhA12 MET 58 HB2 -0.28 0.06 0.10 -0.04 2.15 1.98 2dlhA12 MET 58 HB3 -0.42 0.01 0.14 -0.04 2.03 1.72 2dlhA12 MET 58 HG2 -0.10 0.03 0.10 -0.04 2.63 2.62 2dlhA12 MET 58 HG3 -0.23 -0.11 0.06 -0.04 2.56 2.24 2dlhA12 MET 58 HE3 0.02 0.01 0.02 -0.04 2.10 2.11 2dlhA12 ASP 59 H -0.42 0.00 -0.30 -0.55 8.40 7.14 2dlhA12 ASP 59 HA -0.23 0.26 0.91 -0.75 4.63 4.81 2dlhA12 ASP 59 HB2 -0.18 -0.00 0.11 -0.04 2.71 2.60 2dlhA12 ASP 59 HB3 -0.12 -0.04 0.10 -0.04 2.70 2.60 2dlhA12 PRO 60 HA -0.89 0.07 0.31 -0.51 4.44 3.42 2dlhA12 PRO 60 HB2 0.09 0.05 -0.04 -0.04 2.28 2.33 2dlhA12 PRO 60 HB3 -0.57 -0.02 0.04 -0.04 2.02 1.43 2dlhA12 PRO 60 HG2 -0.10 0.02 -0.07 -0.04 2.03 1.85 2dlhA12 PRO 60 HG3 -0.20 0.02 -0.06 -0.04 2.03 1.75 2dlhA12 PRO 60 HD2 -0.23 0.17 0.13 -0.04 3.68 3.71 2dlhA12 PRO 60 HD3 -0.45 0.25 -0.46 -0.04 3.65 2.94 2dlhA12 THR 61 H -0.08 0.03 -0.56 -0.55 8.28 7.13 2dlhA12 THR 61 HA 0.06 0.06 0.30 -0.75 4.39 4.05 2dlhA12 THR 61 HB -0.01 -0.00 0.04 -0.04 4.32 4.30 2dlhA12 THR 61 HG23 -0.02 0.00 -0.12 -0.04 1.22 1.04 2dlhA12 GLN 62 H 0.13 0.17 -0.61 -0.55 8.47 7.61 2dlhA12 GLN 62 HA 0.13 0.11 0.61 -0.75 4.36 4.47 2dlhA12 GLN 62 HB2 0.29 0.07 -0.12 -0.04 2.15 2.36 2dlhA12 GLN 62 HB3 0.16 -0.07 0.07 -0.04 2.02 2.14 2dlhA12 GLN 62 HG2 0.05 -0.08 -0.18 -0.04 2.40 2.15 2dlhA12 GLN 62 HG3 0.02 0.14 -0.01 -0.04 2.39 2.49 2dlhA12 GLN 62 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 2dlhA12 GLN 62 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 2dlhA12 HIS 63 H 0.22 0.10 0.09 -0.55 8.41 8.28 2dlhA12 HIS 63 HA -0.04 0.14 0.45 -0.75 4.63 4.42 2dlhA12 HIS 63 HB2 0.01 0.07 0.13 -0.04 3.26 3.43 2dlhA12 HIS 63 HB3 -0.02 -0.07 0.00 -0.04 3.20 3.06 2dlhA12 HIS 63 HD2 -0.03 0.04 0.01 -0.04 6.97 6.95 2dlhA12 HIS 63 HE1 -0.12 0.04 0.01 -0.04 7.75 7.64 2dlhA12 VAL 64 H -0.35 0.22 0.17 -0.55 8.24 7.73 2dlhA12 VAL 64 HA -2.14 0.09 0.34 -0.75 4.13 1.65 2dlhA12 VAL 64 HB -0.90 0.01 0.04 -0.04 2.12 1.22 2dlhA12 VAL 64 HG13 -1.12 0.02 0.05 -0.04 0.97 -0.11 2dlhA12 VAL 64 HG23 -0.26 -0.03 -0.05 -0.04 0.95 0.57 2dlhA12 ASN 65 H 0.09 0.01 -0.49 -0.55 8.53 7.59 2dlhA12 ASN 65 HA 0.04 0.14 0.39 -0.75 4.76 4.59 2dlhA12 ASN 65 HB2 -0.25 -0.09 0.01 -0.04 2.88 2.51 2dlhA12 ASN 65 HB3 -0.11 0.06 -0.06 -0.04 2.79 2.64 2dlhA12 ASN 65 HD21 -0.07 -0.10 -0.09 -0.04 7.03 6.73 2dlhA12 ASN 65 HD22 -0.05 0.03 -0.05 -0.04 7.74 7.63 2dlhA12 ASN 66 H 0.11 0.40 -0.55 -0.55 8.53 7.94 2dlhA12 ASN 66 HA 0.08 0.21 0.84 -0.75 4.76 5.14 2dlhA12 ASN 66 HB2 0.18 -0.04 0.03 -0.04 2.88 3.01 2dlhA12 ASN 66 HB3 0.16 -0.03 -0.05 -0.04 2.79 2.83 2dlhA12 ASN 66 HD21 0.03 -0.12 -0.21 -0.04 7.03 6.68 2dlhA12 ASN 66 HD22 0.01 0.00 -0.07 -0.04 7.74 7.64 2dlhA12 TRP 67 H 0.36 0.03 -0.22 -0.55 7.97 7.58 2dlhA12 TRP 67 HA -0.03 -0.01 0.23 -0.75 4.62 4.06 2dlhA12 TRP 67 HB2 0.12 0.20 -0.01 -0.04 3.23 3.50 2dlhA12 TRP 67 HB3 -0.02 -0.20 -0.06 -0.04 3.23 2.91 2dlhA12 TRP 67 HD1 0.03 -0.01 -0.29 -0.04 7.22 6.91 2dlhA12 TRP 67 HE1 -0.01 0.56 -0.30 -0.04 10.20 10.42 2dlhA12 TRP 67 HE3 0.15 -0.15 -0.40 -0.04 7.59 7.15 2dlhA12 TRP 67 HZ2 -0.03 0.25 0.06 -0.04 7.44 7.68 2dlhA12 TRP 67 HZ3 0.07 0.06 -0.25 -0.04 7.13 6.97 2dlhA12 TRP 67 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.09 2dlhA12 MET 68 H -0.03 0.05 0.10 -0.55 8.47 8.04 2dlhA12 MET 68 HA -0.06 0.10 0.48 -0.75 4.52 4.28 2dlhA12 MET 68 HB2 -0.39 0.06 0.36 -0.04 2.15 2.14 2dlhA12 MET 68 HB3 -0.73 0.00 0.09 -0.04 2.03 1.35 2dlhA12 MET 68 HG2 -0.07 0.06 0.07 -0.04 2.63 2.65 2dlhA12 MET 68 HG3 -0.08 -0.05 0.10 -0.04 2.56 2.49 2dlhA12 MET 68 HE3 0.04 -0.03 0.06 -0.04 2.10 2.13 2dlhA12 LYS 69 H -0.20 -0.16 0.03 -0.55 8.42 7.54 2dlhA12 LYS 69 HA -0.19 0.06 0.50 -0.75 4.32 3.93 2dlhA12 LYS 69 HB2 -0.10 0.24 0.11 -0.04 1.87 2.08 2dlhA12 LYS 69 HB3 -0.33 -0.05 -0.01 -0.04 1.79 1.36 2dlhA12 LYS 69 HG2 -0.32 -0.11 -0.20 -0.04 1.46 0.79 2dlhA12 LYS 69 HG3 0.01 0.03 -1.05 -0.04 1.46 0.41 2dlhA12 LYS 69 HD2 0.03 0.11 -0.31 -0.04 1.69 1.47 2dlhA12 LYS 69 HD3 -0.07 0.01 -0.16 -0.04 1.68 1.42 2dlhA12 LYS 69 HE2 -0.39 -0.09 -0.12 -0.04 2.99 2.36 2dlhA12 LYS 69 HE3 0.17 -0.00 -0.08 -0.04 2.99 3.03 2dlhA12 HIS 70 H 0.08 0.31 0.30 -0.55 8.41 8.56 2dlhA12 HIS 70 HA 0.13 0.28 0.89 -0.75 4.63 5.18 2dlhA12 HIS 70 HB2 0.36 0.04 0.04 -0.04 3.26 3.66 2dlhA12 HIS 70 HB3 0.17 -0.08 0.00 -0.04 3.20 3.25 2dlhA12 HIS 70 HD2 0.15 -0.06 -0.11 -0.04 6.97 6.91 2dlhA12 HIS 70 HE1 0.13 0.02 0.01 -0.04 7.75 7.86 2dlhA12 ASN 71 H -0.24 0.18 0.09 -0.55 8.53 8.02 2dlhA12 ASN 71 HA 0.10 0.14 0.78 -0.75 4.76 5.03 2dlhA12 ASN 71 HB2 0.03 0.03 0.00 -0.04 2.88 2.90 2dlhA12 ASN 71 HB3 -0.00 0.12 -0.10 -0.04 2.79 2.77 2dlhA12 ASN 71 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2dlhA12 ASN 71 HD22 -0.05 -0.00 0.03 -0.04 7.74 7.68 2dlhA12 VAL 72 H 0.22 0.37 0.26 -0.55 8.24 8.54 2dlhA12 VAL 72 HA 0.13 0.26 0.97 -0.75 4.13 4.73 2dlhA12 VAL 72 HB 0.28 -0.18 0.09 -0.04 2.12 2.27 2dlhA12 VAL 72 HG13 0.36 0.07 -0.15 -0.04 0.97 1.21 2dlhA12 VAL 72 HG23 0.55 -0.01 0.09 -0.04 0.95 1.53 2dlhA12 ALA 73 H 0.11 0.19 0.08 -0.55 8.40 8.23 2dlhA12 ALA 73 HA 0.07 0.31 1.02 -0.75 4.34 4.99 2dlhA12 ALA 73 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 2dlhA12 ASP 74 H 0.13 0.07 -0.11 -0.55 8.40 7.94 2dlhA12 ASP 74 HA 0.24 -0.05 0.20 -0.75 4.63 4.27 2dlhA12 ASP 74 HB2 -0.00 0.08 -0.25 -0.04 2.71 2.49 2dlhA12 ASP 74 HB3 0.03 0.22 0.21 -0.04 2.70 3.12 2dlhA12 SER 75 H 0.20 -0.13 -0.05 -0.55 8.46 7.93 2dlhA12 SER 75 HA -0.03 0.31 0.85 -0.75 4.49 4.88 2dlhA12 SER 75 HB2 0.07 -0.17 0.09 -0.04 3.95 3.90 2dlhA12 SER 75 HB3 -0.06 0.17 0.08 -0.04 3.93 4.08 2dlhA12 GLN 76 H 0.01 -0.12 0.04 -0.55 8.47 7.85 2dlhA12 GLN 76 HA -1.36 -0.03 0.21 -0.75 4.36 2.43 2dlhA12 GLN 76 HB2 -0.34 0.10 -0.55 -0.04 2.15 1.33 2dlhA12 GLN 76 HB3 -0.68 0.16 0.26 -0.04 2.02 1.72 2dlhA12 GLN 76 HG2 -0.76 0.01 -0.18 -0.04 2.40 1.43 2dlhA12 GLN 76 HG3 -0.36 -0.10 -0.16 -0.04 2.39 1.73 2dlhA12 GLN 76 HE21 -0.32 0.31 0.22 -0.04 6.97 7.15 2dlhA12 GLN 76 HE22 -0.12 -0.07 0.10 -0.04 7.69 7.55 2dlhA12 ILE 77 H -0.52 -0.05 -0.52 -0.55 8.25 6.61 2dlhA12 ILE 77 HA -0.82 0.27 0.68 -0.75 4.18 3.55 2dlhA12 ILE 77 HB -0.42 0.15 -0.14 -0.04 1.89 1.44 2dlhA12 ILE 77 HG12 -0.10 -0.08 -0.25 -0.04 1.49 1.02 2dlhA12 ILE 77 HG13 -0.16 0.15 -0.05 -0.04 1.21 1.12 2dlhA12 ILE 77 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.58 2dlhA12 ILE 77 HD13 -0.11 -0.01 -0.09 -0.04 0.88 0.63 2dlhA12 THR 78 H 0.10 0.71 0.29 -0.55 8.28 8.83 2dlhA12 THR 78 HA 0.10 0.15 0.75 -0.75 4.39 4.64 2dlhA12 THR 78 HB 0.40 -0.03 -0.22 -0.04 4.32 4.43 2dlhA12 THR 78 HG23 0.28 0.00 -0.12 -0.04 1.22 1.34 2dlhA12 THR 79 H 0.07 0.20 0.14 -0.55 8.28 8.15 2dlhA12 THR 79 HA -0.04 0.13 1.02 -0.75 4.39 4.75 2dlhA12 THR 79 HB -0.02 0.10 0.04 -0.04 4.32 4.40 2dlhA12 THR 79 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.12 2dlhA12 ILE 80 H -0.14 0.19 0.02 -0.55 8.25 7.76 2dlhA12 ILE 80 HA -0.18 0.20 0.90 -0.75 4.18 4.35 2dlhA12 ILE 80 HB -0.38 -0.06 -0.06 -0.04 1.89 1.36 2dlhA12 ILE 80 HG12 -1.14 0.07 -0.17 -0.04 1.49 0.22 2dlhA12 ILE 80 HG13 -0.50 -0.10 -0.42 -0.04 1.21 0.15 2dlhA12 ILE 80 HG23 -0.37 0.03 -0.14 -0.04 0.93 0.41 2dlhA12 ILE 80 HD13 -1.17 -0.00 -0.18 -0.04 0.88 -0.51 2dlhA12 GLY 81 H -0.06 0.23 0.14 -0.55 8.43 8.19 2dlhA12 GLY 81 HA2 -0.09 0.16 0.78 -0.51 4.01 4.34 2dlhA12 GLY 81 HA3 -0.04 0.02 0.41 -0.51 4.01 3.89 2dlhA12 ASN 82 H -0.02 0.33 0.27 -0.55 8.53 8.56 2dlhA12 ASN 82 HA 0.00 0.03 0.38 -0.75 4.76 4.42 2dlhA12 ASN 82 HB2 0.02 -0.08 -0.15 -0.04 2.88 2.63 2dlhA12 ASN 82 HB3 0.04 0.16 0.20 -0.04 2.79 3.15 2dlhA12 ASN 82 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 2dlhA12 ASN 82 HD22 0.03 -0.01 0.05 -0.04 7.74 7.76 2dlhA12 LEU 83 H -0.06 0.03 -0.32 -0.55 8.37 7.48 2dlhA12 LEU 83 HA 0.04 0.16 0.64 -0.75 4.35 4.44 2dlhA12 LEU 83 HB2 -0.22 0.02 -0.20 -0.04 1.64 1.20 2dlhA12 LEU 83 HB3 -0.49 -0.01 0.02 -0.04 1.64 1.11 2dlhA12 LEU 83 HG -0.19 -0.11 -0.46 -0.04 1.64 0.84 2dlhA12 LEU 83 HD13 -0.57 -0.01 -0.28 -0.04 0.93 0.03 2dlhA12 LEU 83 HD23 -0.18 0.04 -0.21 -0.04 0.89 0.50 2dlhA12 VAL 84 H 0.15 0.12 0.11 -0.55 8.24 8.07 2dlhA12 VAL 84 HA 0.03 0.21 0.85 -0.75 4.13 4.46 2dlhA12 VAL 84 HB 0.08 0.00 -0.03 -0.04 2.12 2.14 2dlhA12 VAL 84 HG13 0.03 0.02 0.02 -0.04 0.97 0.99 2dlhA12 VAL 84 HG23 0.11 -0.00 -0.00 -0.04 0.95 1.01 2dlhA12 PRO 85 HA 0.00 0.07 0.52 -0.51 4.44 4.53 2dlhA12 PRO 85 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 2dlhA12 PRO 85 HB3 -0.00 0.06 0.14 -0.04 2.02 2.17 2dlhA12 PRO 85 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 2dlhA12 PRO 85 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 2dlhA12 PRO 85 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 2dlhA12 PRO 85 HD3 0.00 0.21 0.21 -0.04 3.65 4.04 2dlhA12 GLN 86 H 0.01 0.63 0.39 -0.55 8.47 8.95 2dlhA12 GLN 86 HA 0.02 0.01 0.34 -0.75 4.36 3.97 2dlhA12 GLN 86 HB2 0.01 0.21 0.23 -0.04 2.15 2.56 2dlhA12 GLN 86 HB3 0.01 -0.06 0.20 -0.04 2.02 2.13 2dlhA12 GLN 86 HG2 0.01 -0.02 0.04 -0.04 2.40 2.39 2dlhA12 GLN 86 HG3 0.01 -0.11 -0.38 -0.04 2.39 1.87 2dlhA12 GLN 86 HE21 0.00 -0.00 0.04 -0.04 6.97 6.97 2dlhA12 GLN 86 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 2dlhA12 LYS 87 H 0.05 0.14 0.00 -0.55 8.42 8.06 2dlhA12 LYS 87 HA 0.03 0.11 0.88 -0.75 4.32 4.58 2dlhA12 LYS 87 HB2 0.12 0.17 -0.01 -0.04 1.87 2.11 2dlhA12 LYS 87 HB3 0.06 0.05 0.01 -0.04 1.79 1.87 2dlhA12 LYS 87 HG2 0.03 0.18 -0.57 -0.04 1.46 1.06 2dlhA12 LYS 87 HG3 0.04 -0.08 -0.10 -0.04 1.46 1.27 2dlhA12 LYS 87 HD2 0.00 -0.06 0.14 -0.04 1.69 1.73 2dlhA12 LYS 87 HD3 0.01 0.11 0.06 -0.04 1.68 1.82 2dlhA12 LYS 87 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2dlhA12 LYS 87 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2dlhA12 THR 88 H 0.01 0.13 0.11 -0.55 8.28 7.98 2dlhA12 THR 88 HA 0.06 -0.02 0.32 -0.75 4.39 4.00 2dlhA12 THR 88 HB -0.04 0.04 0.05 -0.04 4.32 4.33 2dlhA12 THR 88 HG23 -0.00 -0.03 -0.10 -0.04 1.22 1.05 2dlhA12 TYR 89 H 0.10 0.18 0.15 -0.55 8.29 8.18 2dlhA12 TYR 89 HA -0.08 0.16 0.80 -0.75 4.56 4.69 2dlhA12 TYR 89 HB2 -0.01 0.13 0.03 -0.04 3.06 3.16 2dlhA12 TYR 89 HB3 -0.00 -0.02 -0.07 -0.04 2.98 2.84 2dlhA12 TYR 89 HD2 0.01 0.16 -0.17 -0.04 7.15 7.11 2dlhA12 TYR 89 HE2 0.06 -0.05 -0.08 -0.04 6.85 6.74 2dlhA12 SER 90 H -0.21 0.27 0.19 -0.55 8.46 8.17 2dlhA12 SER 90 HA 0.09 0.21 0.82 -0.75 4.49 4.85 2dlhA12 SER 90 HB2 -0.51 -0.02 0.15 -0.04 3.95 3.53 2dlhA12 SER 90 HB3 0.32 0.04 -0.01 -0.04 3.93 4.24 2dlhA12 VAL 91 H 0.19 0.57 0.36 -0.55 8.24 8.81 2dlhA12 VAL 91 HA 0.27 0.27 0.80 -0.75 4.13 4.72 2dlhA12 VAL 91 HB 0.10 0.00 -0.07 -0.04 2.12 2.12 2dlhA12 VAL 91 HG13 0.08 -0.03 -0.27 -0.04 0.97 0.70 2dlhA12 VAL 91 HG23 0.12 0.02 -0.34 -0.04 0.95 0.71 2dlhA12 LYS 92 H 0.23 0.34 0.19 -0.55 8.42 8.63 2dlhA12 LYS 92 HA 0.05 0.16 0.74 -0.75 4.32 4.51 2dlhA12 LYS 92 HB2 0.07 -0.08 0.09 -0.04 1.87 1.90 2dlhA12 LYS 92 HB3 -0.04 0.04 0.01 -0.04 1.79 1.76 2dlhA12 LYS 92 HG2 0.07 0.08 -0.11 -0.04 1.46 1.46 2dlhA12 LYS 92 HG3 0.27 -0.08 -0.58 -0.04 1.46 1.03 2dlhA12 LYS 92 HD2 -0.04 -0.00 -0.08 -0.04 1.69 1.52 2dlhA12 LYS 92 HD3 -0.33 -0.05 -0.06 -0.04 1.68 1.21 2dlhA12 LYS 92 HE2 -0.22 -0.00 -0.04 -0.04 2.99 2.69 2dlhA12 LYS 92 HE3 -0.07 0.03 -0.01 -0.04 2.99 2.89 2dlhA12 VAL 93 H -0.05 0.21 0.14 -0.55 8.24 7.99 2dlhA12 VAL 93 HA -0.19 0.34 1.09 -0.75 4.13 4.62 2dlhA12 VAL 93 HB -0.34 0.01 -0.03 -0.04 2.12 1.73 2dlhA12 VAL 93 HG13 -1.55 -0.01 -0.11 -0.04 0.97 -0.75 2dlhA12 VAL 93 HG23 -0.40 -0.01 -0.29 -0.04 0.95 0.21 2dlhA12 LEU 94 H -0.08 0.35 0.29 -0.55 8.37 8.38 2dlhA12 LEU 94 HA 0.02 0.21 0.75 -0.75 4.35 4.58 2dlhA12 LEU 94 HB2 0.07 0.18 -0.17 -0.04 1.64 1.68 2dlhA12 LEU 94 HB3 0.04 -0.09 -0.30 -0.04 1.64 1.26 2dlhA12 LEU 94 HG 0.21 -0.17 -0.05 -0.04 1.64 1.59 2dlhA12 LEU 94 HD13 0.21 -0.00 -0.34 -0.04 0.93 0.75 2dlhA12 LEU 94 HD23 0.18 0.01 -0.12 -0.04 0.89 0.91 2dlhA12 ALA 95 H 0.13 0.31 0.14 -0.55 8.40 8.42 2dlhA12 ALA 95 HA 0.25 0.16 1.10 -0.75 4.34 5.11 2dlhA12 ALA 95 HB3 0.20 0.01 0.05 -0.04 1.41 1.63 2dlhA12 PHE 96 H -0.33 0.39 0.36 -0.55 8.34 8.22 2dlhA12 PHE 96 HA -0.00 0.12 0.93 -0.75 4.62 4.92 2dlhA12 PHE 96 HB2 -0.01 0.34 0.30 -0.04 3.15 3.75 2dlhA12 PHE 96 HB3 0.01 -0.10 -0.08 -0.04 3.06 2.85 2dlhA12 PHE 96 HD2 -0.01 0.07 -0.23 -0.04 7.28 7.07 2dlhA12 PHE 96 HE2 -0.01 -0.04 -0.39 -0.04 7.38 6.91 2dlhA12 PHE 96 HZ -0.02 0.05 -0.20 -0.04 7.32 7.11 2dlhA12 THR 97 H 0.16 0.48 0.25 -0.55 8.28 8.61 2dlhA12 THR 97 HA -0.13 0.06 0.98 -0.75 4.39 4.55 2dlhA12 THR 97 HB -0.02 0.03 0.07 -0.04 4.32 4.36 2dlhA12 THR 97 HG23 -0.05 0.01 -0.52 -0.04 1.22 0.62 2dlhA12 SER 98 H 0.01 0.26 0.14 -0.55 8.46 8.32 2dlhA12 SER 98 HA 0.08 0.08 0.32 -0.75 4.49 4.22 2dlhA12 SER 98 HB2 0.01 0.00 0.13 -0.04 3.95 4.06 2dlhA12 SER 98 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88 2dlhA12 ILE 99 H 0.03 -0.06 -0.54 -0.55 8.25 7.14 2dlhA12 ILE 99 HA 0.02 0.10 0.43 -0.75 4.18 3.97 2dlhA12 ILE 99 HB 0.03 -0.13 -0.19 -0.04 1.89 1.56 2dlhA12 ILE 99 HG12 0.02 -0.11 -0.19 -0.04 1.49 1.16 2dlhA12 ILE 99 HG13 0.01 0.02 -0.48 -0.04 1.21 0.72 2dlhA12 ILE 99 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.80 2dlhA12 ILE 99 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 2dlhA12 GLY 100 H 0.06 -0.04 -0.07 -0.55 8.43 7.83 2dlhA12 GLY 100 HA2 0.03 0.22 0.64 -0.51 4.01 4.39 2dlhA12 GLY 100 HA3 0.03 -0.01 0.36 -0.51 4.01 3.88 2dlhA12 ASP 101 H 0.04 0.22 0.20 -0.55 8.40 8.31 2dlhA12 ASP 101 HA 0.18 0.05 1.04 -0.75 4.63 5.15 2dlhA12 ASP 101 HB2 0.05 0.11 0.00 -0.04 2.71 2.83 2dlhA12 ASP 101 HB3 0.00 0.02 -0.04 -0.04 2.70 2.63 2dlhA12 GLY 102 H 0.13 0.19 0.24 -0.55 8.43 8.45 2dlhA12 GLY 102 HA2 0.04 0.34 0.87 -0.51 4.01 4.76 2dlhA12 GLY 102 HA3 0.07 0.03 0.34 -0.51 4.01 3.94 2dlhA12 PRO 103 HA -0.02 0.01 0.44 -0.51 4.44 4.36 2dlhA12 PRO 103 HB2 -0.01 0.13 -0.03 -0.04 2.28 2.33 2dlhA12 PRO 103 HB3 -0.01 0.02 0.08 -0.04 2.02 2.06 2dlhA12 PRO 103 HG2 0.01 -0.06 -0.14 -0.04 2.03 1.80 2dlhA12 PRO 103 HG3 0.01 0.09 -0.08 -0.04 2.03 2.00 2dlhA12 PRO 103 HD2 0.03 0.00 -0.04 -0.04 3.68 3.63 2dlhA12 PRO 103 HD3 0.02 0.23 0.14 -0.04 3.65 4.00 2dlhA12 LEU 104 H -0.06 0.05 0.15 -0.55 8.37 7.96 2dlhA12 LEU 104 HA -0.04 0.05 0.38 -0.75 4.35 3.98 2dlhA12 LEU 104 HB2 -0.14 -0.03 0.10 -0.04 1.64 1.53 2dlhA12 LEU 104 HB3 -0.13 0.06 0.03 -0.04 1.64 1.55 2dlhA12 LEU 104 HG -0.16 0.03 -0.03 -0.04 1.64 1.44 2dlhA12 LEU 104 HD13 -0.43 -0.00 -0.02 -0.04 0.93 0.43 2dlhA12 LEU 104 HD23 -0.40 -0.01 -0.16 -0.04 0.89 0.28 2dlhA12 SER 105 H -0.04 0.17 0.20 -0.55 8.46 8.24 2dlhA12 SER 105 HA -0.01 0.12 0.62 -0.75 4.49 4.47 2dlhA12 SER 105 HB2 0.00 0.01 0.22 -0.04 3.95 4.14 2dlhA12 SER 105 HB3 -0.02 0.25 0.28 -0.04 3.93 4.40 2dlhA12 SER 106 H 0.00 0.12 0.16 -0.55 8.46 8.20 2dlhA12 SER 106 HA -0.01 0.03 0.48 -0.75 4.49 4.23 2dlhA12 SER 106 HB2 0.01 0.07 -0.03 -0.04 3.95 3.96 2dlhA12 SER 106 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 2dlhA12 ASP 107 H -0.00 0.10 0.21 -0.55 8.40 8.16 2dlhA12 ASP 107 HA 0.04 0.04 0.43 -0.75 4.63 4.39 2dlhA12 ASP 107 HB2 0.06 0.00 0.01 -0.04 2.71 2.74 2dlhA12 ASP 107 HB3 0.01 0.00 0.13 -0.04 2.70 2.80 2dlhA12 ILE 108 H 0.07 0.41 0.43 -0.55 8.25 8.61 2dlhA12 ILE 108 HA 0.05 0.15 1.00 -0.75 4.18 4.62 2dlhA12 ILE 108 HB 0.05 -0.05 0.07 -0.04 1.89 1.91 2dlhA12 ILE 108 HG12 0.06 0.12 0.15 -0.04 1.49 1.77 2dlhA12 ILE 108 HG13 0.08 -0.08 0.08 -0.04 1.21 1.25 2dlhA12 ILE 108 HG23 0.04 0.07 -0.03 -0.04 0.93 0.96 2dlhA12 ILE 108 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 2dlhA12 GLN 109 H 0.05 0.23 0.22 -0.55 8.47 8.41 2dlhA12 GLN 109 HA 0.08 0.29 1.06 -0.75 4.36 5.04 2dlhA12 GLN 109 HB2 0.04 -0.02 0.03 -0.04 2.15 2.16 2dlhA12 GLN 109 HB3 0.04 -0.05 -0.07 -0.04 2.02 1.90 2dlhA12 GLN 109 HG2 0.03 -0.04 -0.22 -0.04 2.40 2.13 2dlhA12 GLN 109 HG3 0.08 0.10 -0.29 -0.04 2.39 2.24 2dlhA12 GLN 109 HE21 0.10 -0.02 -0.16 -0.04 6.97 6.86 2dlhA12 GLN 109 HE22 0.06 0.01 -0.12 -0.04 7.69 7.61 2dlhA12 VAL 110 H 0.08 0.64 0.28 -0.55 8.24 8.70 2dlhA12 VAL 110 HA 0.04 0.15 0.97 -0.75 4.13 4.53 2dlhA12 VAL 110 HB 0.04 0.02 -0.08 -0.04 2.12 2.06 2dlhA12 VAL 110 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 2dlhA12 VAL 110 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 2dlhA12 ILE 111 H 0.03 0.18 0.11 -0.55 8.25 8.02 2dlhA12 ILE 111 HA 0.05 0.10 0.54 -0.75 4.18 4.12 2dlhA12 ILE 111 HB 0.02 0.02 0.05 -0.04 1.89 1.94 2dlhA12 ILE 111 HG12 0.02 0.01 -0.10 -0.04 1.49 1.38 2dlhA12 ILE 111 HG13 0.03 -0.07 -0.16 -0.04 1.21 0.96 2dlhA12 ILE 111 HG23 0.02 -0.01 -0.31 -0.04 0.93 0.59 2dlhA12 ILE 111 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 2dlhA12 THR 112 H 0.05 0.30 0.07 -0.55 8.28 8.15 2dlhA12 THR 112 HA -0.02 0.08 0.41 -0.75 4.39 4.10 2dlhA12 THR 112 HB -0.02 -0.00 0.10 -0.04 4.32 4.35 2dlhA12 THR 112 HG23 -0.11 0.02 -0.09 -0.04 1.22 1.00 2dlhA12 GLN 113 H -0.01 0.39 0.22 -0.55 8.47 8.53 2dlhA12 GLN 113 HA -0.00 0.00 0.66 -0.75 4.36 4.27 2dlhA12 GLN 113 HB2 0.00 -0.06 -0.03 -0.04 2.15 2.02 2dlhA12 GLN 113 HB3 0.00 0.04 -0.27 -0.04 2.02 1.76 2dlhA12 GLN 113 HG2 0.00 0.21 0.01 -0.04 2.40 2.58 2dlhA12 GLN 113 HG3 0.00 0.02 -0.10 -0.04 2.39 2.27 2dlhA12 GLN 113 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 2dlhA12 GLN 113 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 2dlhA12 THR 114 H -0.01 0.09 0.06 -0.55 8.28 7.88 2dlhA12 THR 114 HA -0.01 0.15 0.42 -0.75 4.39 4.20 2dlhA12 THR 114 HB -0.01 0.11 -0.11 -0.04 4.32 4.27 2dlhA12 THR 114 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2dlhA12 GLY 115 H -0.00 -0.06 -0.05 -0.55 8.43 7.77 2dlhA12 GLY 115 HA2 -0.00 0.03 0.23 -0.51 4.01 3.76 2dlhA12 GLY 115 HA3 -0.00 0.25 0.83 -0.51 4.01 4.57 2dlhA12 SER 116 H -0.00 0.20 0.18 -0.55 8.46 8.30 2dlhA12 SER 116 HA -0.00 0.18 0.55 -0.75 4.49 4.46 2dlhA12 SER 116 HB2 -0.00 0.06 -0.31 -0.04 3.95 3.65 2dlhA12 SER 116 HB3 -0.00 -0.04 -0.06 -0.04 3.93 3.79 2dlhA12 GLY 117 H -0.00 0.13 0.14 -0.55 8.43 8.16 2dlhA12 GLY 117 HA2 0.00 0.05 0.35 -0.51 4.01 3.89 2dlhA12 GLY 117 HA3 0.00 0.13 0.75 -0.51 4.01 4.38 2dlhA12 PRO 118 HA 0.00 0.11 0.40 -0.51 4.44 4.44 2dlhA12 PRO 118 HB2 0.00 0.05 -0.10 -0.04 2.28 2.19 2dlhA12 PRO 118 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 2dlhA12 PRO 118 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 2dlhA12 PRO 118 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2dlhA12 PRO 118 HD2 0.00 0.12 0.26 -0.04 3.68 4.02 2dlhA12 PRO 118 HD3 0.00 0.12 0.18 -0.04 3.65 3.92 2dlhA12 SER 119 H 0.00 0.05 -0.26 -0.55 8.46 7.70 2dlhA12 SER 119 HA 0.00 -0.02 0.27 -0.75 4.49 3.99 2dlhA12 SER 119 HB2 0.00 -0.00 -0.21 -0.04 3.95 3.70 2dlhA12 SER 119 HB3 0.00 0.19 -0.11 -0.04 3.93 3.97 2dlhA12 SER 120 H 0.00 0.12 0.03 -0.55 8.46 8.07 2dlhA12 SER 120 HA 0.00 0.23 0.90 -0.75 4.49 4.86 2dlhA12 SER 120 HB2 0.00 0.09 -0.14 -0.04 3.95 3.87 2dlhA12 SER 120 HB3 0.00 -0.06 -0.01 -0.04 3.93 3.82 2dlhA12 GLY 121 H 0.00 0.26 0.03 -0.55 8.43 8.18 2dlhA12 GLY 121 HA2 0.00 0.20 0.54 -0.51 4.01 4.25 2dlhA12 GLY 121 HA3 0.00 0.07 0.11 -0.51 4.01 3.68