============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 22 1.000 125.105 1.039 -0.207 -99.200 -91.000 PHE 35 1.000 126.351 -7.140 6.925 -99.200 -91.000 TYR 49 0.840 107.229 -8.437 -3.925 -99.200 -91.000 PHE 91 1.000 144.062 2.695 15.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5dA1 ALA 1 HA -0.00 -0.14 0.21 -0.75 4.34 3.66 1l5dA1 ALA 1 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.35 1l5dA1 VAL 2 H -0.00 0.02 0.07 -0.55 8.24 7.78 1l5dA1 VAL 2 HA -0.00 -0.02 0.35 -0.75 4.13 3.71 1l5dA1 VAL 2 HB -0.00 0.11 0.07 -0.04 2.12 2.25 1l5dA1 VAL 2 HG13 -0.00 -0.01 0.07 -0.04 0.97 0.99 1l5dA1 VAL 2 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 1l5dA1 LEU 3 H -0.01 0.02 0.17 -0.55 8.37 8.01 1l5dA1 LEU 3 HA -0.01 0.04 0.51 -0.75 4.35 4.13 1l5dA1 LEU 3 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 1l5dA1 LEU 3 HB3 -0.01 0.08 -0.04 -0.04 1.64 1.63 1l5dA1 LEU 3 HG -0.01 0.03 0.05 -0.04 1.64 1.67 1l5dA1 LEU 3 HD13 -0.01 -0.01 0.10 -0.04 0.93 0.96 1l5dA1 LEU 3 HD23 -0.00 -0.00 0.06 -0.04 0.89 0.90 1l5dA1 ASP 4 H -0.01 -0.05 0.15 -0.55 8.40 7.93 1l5dA1 ASP 4 HA -0.01 0.16 0.50 -0.75 4.63 4.53 1l5dA1 ASP 4 HB2 -0.02 -0.20 0.00 -0.04 2.71 2.45 1l5dA1 ASP 4 HB3 -0.01 0.04 0.16 -0.04 2.70 2.84 1l5dA1 LEU 5 H -0.01 0.04 -0.06 -0.55 8.37 7.79 1l5dA1 LEU 5 HA -0.01 0.24 0.63 -0.75 4.35 4.46 1l5dA1 LEU 5 HB2 -0.00 -0.21 0.19 -0.04 1.64 1.58 1l5dA1 LEU 5 HB3 -0.01 0.16 -0.09 -0.04 1.64 1.66 1l5dA1 LEU 5 HG -0.01 0.19 -0.09 -0.04 1.64 1.69 1l5dA1 LEU 5 HD13 -0.01 0.05 -0.20 -0.04 0.93 0.74 1l5dA1 LEU 5 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 1l5dA1 ASP 6 H -0.00 0.16 0.11 -0.55 8.40 8.11 1l5dA1 ASP 6 HA -0.00 0.17 0.63 -0.75 4.63 4.67 1l5dA1 ASP 6 HB2 -0.00 -0.02 0.13 -0.04 2.71 2.78 1l5dA1 ASP 6 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 1l5dA1 VAL 7 H -0.00 0.04 -0.12 -0.55 8.24 7.60 1l5dA1 VAL 7 HA -0.00 0.23 0.99 -0.75 4.13 4.59 1l5dA1 VAL 7 HB -0.00 0.13 0.05 -0.04 2.12 2.27 1l5dA1 VAL 7 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 1l5dA1 VAL 7 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 1l5dA1 ARG 8 H -0.01 0.24 -0.14 -0.55 8.46 8.00 1l5dA1 ARG 8 HA -0.01 -0.08 0.57 -0.75 4.34 4.06 1l5dA1 ARG 8 HB2 -0.01 0.12 0.06 -0.04 1.90 2.03 1l5dA1 ARG 8 HB3 -0.01 -0.12 0.23 -0.04 1.80 1.86 1l5dA1 ARG 8 HG2 -0.01 -0.16 0.06 -0.04 1.67 1.52 1l5dA1 ARG 8 HG3 -0.01 -0.09 -0.34 -0.04 1.67 1.19 1l5dA1 ARG 8 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 1l5dA1 ARG 8 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.18 1l5dA1 THR 9 H -0.02 0.01 0.14 -0.55 8.28 7.87 1l5dA1 THR 9 HA -0.02 0.02 0.36 -0.75 4.39 4.00 1l5dA1 THR 9 HB -0.01 0.12 -0.03 -0.04 4.32 4.36 1l5dA1 THR 9 HG23 -0.00 0.02 0.02 -0.04 1.22 1.21 1l5dA1 CYS 10 H -0.04 0.17 -0.10 -0.55 8.50 7.98 1l5dA1 CYS 10 HA -0.02 0.09 0.25 -0.75 4.58 4.14 1l5dA1 CYS 10 HB2 -0.07 0.38 0.04 -0.04 2.97 3.28 1l5dA1 CYS 10 HB3 -0.06 -0.05 -0.01 -0.04 2.97 2.80 1l5dA1 LEU 11 H -0.02 0.07 0.14 -0.55 8.37 8.02 1l5dA1 LEU 11 HA -0.00 0.13 0.51 -0.75 4.35 4.24 1l5dA1 LEU 11 HB2 -0.00 -0.11 0.20 -0.04 1.64 1.68 1l5dA1 LEU 11 HB3 0.00 0.11 0.02 -0.04 1.64 1.73 1l5dA1 LEU 11 HG 0.01 0.00 0.01 -0.04 1.64 1.62 1l5dA1 LEU 11 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 1l5dA1 LEU 11 HD23 0.01 0.01 -0.14 -0.04 0.89 0.73 1l5dA1 PRO 12 HA 0.02 0.31 0.50 -0.51 4.44 4.75 1l5dA1 PRO 12 HB2 0.00 -0.02 -0.00 -0.04 2.28 2.22 1l5dA1 PRO 12 HB3 0.01 0.08 0.23 -0.04 2.02 2.30 1l5dA1 PRO 12 HG2 0.00 -0.01 0.13 -0.04 2.03 2.12 1l5dA1 PRO 12 HG3 0.01 0.08 0.13 -0.04 2.03 2.21 1l5dA1 PRO 12 HD2 0.00 -0.01 0.19 -0.04 3.68 3.82 1l5dA1 PRO 12 HD3 0.00 0.45 0.36 -0.04 3.65 4.42 1l5dA1 CYS 13 H 0.02 0.34 -0.16 -0.55 8.50 8.16 1l5dA1 CYS 13 HA -0.02 0.14 0.36 -0.75 4.58 4.30 1l5dA1 CYS 13 HB2 0.06 0.06 -0.77 -0.04 2.97 2.28 1l5dA1 CYS 13 HB3 0.04 -0.12 -0.24 -0.04 2.97 2.60 1l5dA1 GLY 14 H -0.14 0.33 0.07 -0.55 8.43 8.15 1l5dA1 GLY 14 HA2 -0.27 -0.03 0.34 -0.51 4.01 3.54 1l5dA1 GLY 14 HA3 -0.11 0.07 0.43 -0.51 4.01 3.88 1l5dA1 PRO 15 HA -0.03 0.10 0.58 -0.51 4.44 4.57 1l5dA1 PRO 15 HB2 -0.00 0.06 0.09 -0.04 2.28 2.38 1l5dA1 PRO 15 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1l5dA1 PRO 15 HG2 0.01 0.00 0.28 -0.04 2.03 2.28 1l5dA1 PRO 15 HG3 0.01 0.08 0.14 -0.04 2.03 2.22 1l5dA1 PRO 15 HD2 -0.00 0.06 0.27 -0.04 3.68 3.97 1l5dA1 PRO 15 HD3 -0.04 0.11 0.22 -0.04 3.65 3.89 1l5dA1 GLY 16 H -0.02 0.22 0.07 -0.55 8.43 8.15 1l5dA1 GLY 16 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1l5dA1 GLY 16 HA3 -0.00 0.10 0.54 -0.51 4.01 4.13 1l5dA1 GLY 17 H 0.00 0.37 0.03 -0.55 8.43 8.29 1l5dA1 GLY 17 HA2 0.01 0.01 0.26 -0.51 4.01 3.77 1l5dA1 GLY 17 HA3 0.01 0.09 0.41 -0.51 4.01 4.01 1l5dA1 LYS 18 H 0.01 0.18 0.11 -0.55 8.42 8.17 1l5dA1 LYS 18 HA 0.03 0.10 0.50 -0.75 4.32 4.20 1l5dA1 LYS 18 HB2 0.02 0.03 0.23 -0.04 1.87 2.11 1l5dA1 LYS 18 HB3 0.05 -0.06 -0.11 -0.04 1.79 1.62 1l5dA1 LYS 18 HG2 0.03 0.01 0.10 -0.04 1.46 1.56 1l5dA1 LYS 18 HG3 0.03 -0.00 0.04 -0.04 1.46 1.49 1l5dA1 LYS 18 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 1l5dA1 LYS 18 HD3 0.02 0.04 0.11 -0.04 1.68 1.80 1l5dA1 LYS 18 HE2 0.01 -0.02 0.02 -0.04 2.99 2.97 1l5dA1 LYS 18 HE3 0.02 -0.00 0.05 -0.04 2.99 3.01 1l5dA1 GLY 19 H 0.04 0.35 -0.15 -0.55 8.43 8.12 1l5dA1 GLY 19 HA2 0.13 0.17 0.69 -0.51 4.01 4.50 1l5dA1 GLY 19 HA3 0.10 -0.06 0.04 -0.51 4.01 3.58 1l5dA1 ARG 20 H 0.24 0.12 -0.05 -0.55 8.46 8.22 1l5dA1 ARG 20 HA 0.06 0.29 0.22 -0.75 4.34 4.15 1l5dA1 ARG 20 HB2 -0.03 0.01 -0.11 -0.04 1.90 1.73 1l5dA1 ARG 20 HB3 0.03 0.13 -0.41 -0.04 1.80 1.51 1l5dA1 ARG 20 HG2 0.10 -0.05 -0.25 -0.04 1.67 1.43 1l5dA1 ARG 20 HG3 0.09 -0.04 -0.32 -0.04 1.67 1.36 1l5dA1 ARG 20 HD2 -0.66 0.17 0.01 -0.04 3.22 2.70 1l5dA1 ARG 20 HD3 -0.17 0.04 -0.07 -0.04 3.22 2.98 1l5dA1 CYS 21 H 0.00 0.32 0.11 -0.55 8.50 8.38 1l5dA1 CYS 21 HA 0.15 0.19 0.65 -0.75 4.58 4.82 1l5dA1 CYS 21 HB2 -0.03 0.03 0.11 -0.04 2.97 3.04 1l5dA1 CYS 21 HB3 0.02 -0.04 0.10 -0.04 2.97 3.00 1l5dA1 PHE 22 H 0.19 0.07 0.09 -0.55 8.34 8.14 1l5dA1 PHE 22 HA 0.01 0.22 0.77 -0.75 4.62 4.86 1l5dA1 PHE 22 HB2 0.02 -0.13 -0.28 -0.04 3.15 2.72 1l5dA1 PHE 22 HB3 0.01 0.03 -0.19 -0.04 3.06 2.88 1l5dA1 PHE 22 HD2 0.02 -0.01 -0.37 -0.04 7.28 6.88 1l5dA1 PHE 22 HE2 0.02 0.09 -0.08 -0.04 7.38 7.37 1l5dA1 PHE 22 HZ 0.02 0.06 -0.04 -0.04 7.32 7.32 1l5dA1 GLY 23 H 0.14 -0.09 -0.02 -0.55 8.43 7.91 1l5dA1 GLY 23 HA2 0.04 0.14 0.45 -0.51 4.01 4.14 1l5dA1 GLY 23 HA3 0.07 0.13 0.31 -0.51 4.01 4.01 1l5dA1 PRO 24 HA 0.02 0.15 0.72 -0.51 4.44 4.82 1l5dA1 PRO 24 HB2 0.02 0.03 0.05 -0.04 2.28 2.33 1l5dA1 PRO 24 HB3 0.02 0.07 0.05 -0.04 2.02 2.12 1l5dA1 PRO 24 HG2 0.02 0.03 0.04 -0.04 2.03 2.09 1l5dA1 PRO 24 HG3 0.02 0.25 0.02 -0.04 2.03 2.29 1l5dA1 PRO 24 HD2 0.05 -0.01 -0.01 -0.04 3.68 3.67 1l5dA1 PRO 24 HD3 0.05 0.20 0.07 -0.04 3.65 3.93 1l5dA1 SER 25 H 0.02 0.27 0.14 -0.55 8.46 8.34 1l5dA1 SER 25 HA 0.02 0.04 0.30 -0.75 4.49 4.10 1l5dA1 SER 25 HB2 0.01 -0.01 -0.20 -0.04 3.95 3.71 1l5dA1 SER 25 HB3 0.02 0.06 0.14 -0.04 3.93 4.10 1l5dA1 ILE 26 H 0.05 0.02 -0.62 -0.55 8.25 7.15 1l5dA1 ILE 26 HA 0.06 0.09 1.12 -0.75 4.18 4.70 1l5dA1 ILE 26 HB 0.05 0.29 -0.21 -0.04 1.89 1.98 1l5dA1 ILE 26 HG12 0.01 -0.00 -0.10 -0.04 1.49 1.35 1l5dA1 ILE 26 HG13 0.03 -0.03 0.09 -0.04 1.21 1.26 1l5dA1 ILE 26 HG23 0.14 -0.08 -0.28 -0.04 0.93 0.67 1l5dA1 ILE 26 HD13 0.00 0.02 -0.08 -0.04 0.88 0.78 1l5dA1 CYS 27 H 0.08 0.35 0.23 -0.55 8.50 8.61 1l5dA1 CYS 27 HA 0.27 0.32 0.75 -0.75 4.58 5.16 1l5dA1 CYS 27 HB2 0.10 -0.07 -0.01 -0.04 2.97 2.95 1l5dA1 CYS 27 HB3 0.14 -0.07 -0.02 -0.04 2.97 2.98 1l5dA1 CYS 28 H 0.22 0.51 0.06 -0.55 8.50 8.75 1l5dA1 CYS 28 HA -0.10 0.06 0.93 -0.75 4.58 4.72 1l5dA1 CYS 28 HB2 -1.58 0.01 -0.25 -0.04 2.97 1.12 1l5dA1 CYS 28 HB3 -1.06 0.02 -0.09 -0.04 2.97 1.80 1l5dA1 GLY 29 H 0.15 0.66 0.10 -0.55 8.43 8.79 1l5dA1 GLY 29 HA2 0.13 0.14 0.61 -0.51 4.01 4.39 1l5dA1 GLY 29 HA3 0.13 0.03 0.11 -0.51 4.01 3.78 1l5dA1 ASP 30 H 0.10 0.35 0.11 -0.55 8.40 8.42 1l5dA1 ASP 30 HA 0.01 -0.04 0.40 -0.75 4.63 4.24 1l5dA1 ASP 30 HB2 0.09 0.18 0.23 -0.04 2.71 3.16 1l5dA1 ASP 30 HB3 0.06 -0.12 0.19 -0.04 2.70 2.79 1l5dA1 GLU 31 H 0.05 0.24 -0.09 -0.55 8.60 8.25 1l5dA1 GLU 31 HA 0.03 0.13 0.55 -0.75 4.29 4.25 1l5dA1 GLU 31 HB2 0.03 0.01 0.20 -0.04 2.09 2.29 1l5dA1 GLU 31 HB3 0.03 0.02 0.10 -0.04 1.99 2.10 1l5dA1 GLU 31 HG2 0.04 0.05 0.06 -0.04 2.34 2.45 1l5dA1 GLU 31 HG3 0.05 -0.02 -0.27 -0.04 2.34 2.06 1l5dA1 LEU 32 H 0.05 0.47 -1.59 -0.55 8.37 6.75 1l5dA1 LEU 32 HA 0.09 0.11 0.48 -0.75 4.35 4.28 1l5dA1 LEU 32 HB2 0.07 0.13 -0.41 -0.04 1.64 1.39 1l5dA1 LEU 32 HB3 0.11 -0.15 -0.21 -0.04 1.64 1.35 1l5dA1 LEU 32 HG 0.06 0.00 0.05 -0.04 1.64 1.71 1l5dA1 LEU 32 HD13 0.16 -0.04 -0.08 -0.04 0.93 0.93 1l5dA1 LEU 32 HD23 0.23 0.00 0.05 -0.04 0.89 1.13 1l5dA1 GLY 33 H 0.01 0.15 0.12 -0.55 8.43 8.16 1l5dA1 GLY 33 HA2 -0.10 -0.06 0.39 -0.51 4.01 3.73 1l5dA1 GLY 33 HA3 -0.16 0.06 0.35 -0.51 4.01 3.75 1l5dA1 CYS 34 H -0.38 0.20 0.17 -0.55 8.50 7.94 1l5dA1 CYS 34 HA -0.06 0.12 1.05 -0.75 4.58 4.93 1l5dA1 CYS 34 HB2 -0.19 -0.10 -0.18 -0.04 2.97 2.47 1l5dA1 CYS 34 HB3 -0.19 0.01 -0.06 -0.04 2.97 2.68 1l5dA1 PHE 35 H 0.21 0.65 0.19 -0.55 8.34 8.84 1l5dA1 PHE 35 HA -0.03 0.16 0.83 -0.75 4.62 4.83 1l5dA1 PHE 35 HB2 -0.01 -0.02 -0.19 -0.04 3.15 2.89 1l5dA1 PHE 35 HB3 -0.01 -0.10 -0.10 -0.04 3.06 2.81 1l5dA1 PHE 35 HD2 -0.02 -0.03 -0.16 -0.04 7.28 7.03 1l5dA1 PHE 35 HE2 -0.01 0.25 -0.09 -0.04 7.38 7.49 1l5dA1 PHE 35 HZ -0.01 0.05 -0.10 -0.04 7.32 7.22 1l5dA1 VAL 36 H 0.05 0.23 0.09 -0.55 8.24 8.05 1l5dA1 VAL 36 HA 0.05 0.10 1.08 -0.75 4.13 4.62 1l5dA1 VAL 36 HB 0.01 0.02 0.19 -0.04 2.12 2.30 1l5dA1 VAL 36 HG13 0.02 0.07 -0.01 -0.04 0.97 1.01 1l5dA1 VAL 36 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.87 1l5dA1 GLY 37 H 0.05 0.35 0.30 -0.55 8.43 8.58 1l5dA1 GLY 37 HA2 0.02 0.00 0.28 -0.51 4.01 3.81 1l5dA1 GLY 37 HA3 0.02 0.07 0.43 -0.51 4.01 4.02 1l5dA1 THR 38 H 0.09 -0.03 -0.65 -0.55 8.28 7.14 1l5dA1 THR 38 HA 0.05 0.29 0.61 -0.75 4.39 4.59 1l5dA1 THR 38 HB 0.23 -0.14 -0.10 -0.04 4.32 4.26 1l5dA1 THR 38 HG23 0.14 0.03 0.08 -0.04 1.22 1.43 1l5dA1 ALA 39 H 0.04 0.21 0.11 -0.55 8.40 8.21 1l5dA1 ALA 39 HA -0.03 0.16 0.42 -0.75 4.34 4.14 1l5dA1 ALA 39 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 1l5dA1 GLU 40 H -0.20 0.11 -0.12 -0.55 8.60 7.85 1l5dA1 GLU 40 HA -0.30 0.19 0.45 -0.75 4.29 3.88 1l5dA1 GLU 40 HB2 -1.36 -0.01 0.02 -0.04 2.09 0.70 1l5dA1 GLU 40 HB3 -1.74 0.03 0.04 -0.04 1.99 0.28 1l5dA1 GLU 40 HG2 -0.50 0.06 0.01 -0.04 2.34 1.86 1l5dA1 GLU 40 HG3 -0.32 0.03 -0.02 -0.04 2.34 1.99 1l5dA1 ALA 41 H -0.10 0.25 -1.15 -0.55 8.40 6.85 1l5dA1 ALA 41 HA -0.03 0.20 0.77 -0.75 4.34 4.53 1l5dA1 ALA 41 HB3 0.08 0.02 -0.15 -0.04 1.41 1.33 1l5dA1 LEU 42 H -0.05 0.34 -0.09 -0.55 8.37 8.03 1l5dA1 LEU 42 HA -0.02 0.06 0.31 -0.75 4.35 3.95 1l5dA1 LEU 42 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 1l5dA1 LEU 42 HB3 -0.02 0.06 0.09 -0.04 1.64 1.72 1l5dA1 LEU 42 HG -0.04 0.14 0.22 -0.04 1.64 1.91 1l5dA1 LEU 42 HD13 -0.06 -0.12 -0.14 -0.04 0.93 0.58 1l5dA1 LEU 42 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 1l5dA1 ARG 43 H -0.04 0.04 -0.91 -0.55 8.46 7.00 1l5dA1 ARG 43 HA -0.02 0.05 0.26 -0.75 4.34 3.88 1l5dA1 ARG 43 HB2 -0.04 -0.17 -0.06 -0.04 1.90 1.59 1l5dA1 ARG 43 HB3 -0.01 0.35 -0.07 -0.04 1.80 2.03 1l5dA1 ARG 43 HG2 -0.02 -0.02 -0.39 -0.04 1.67 1.20 1l5dA1 ARG 43 HG3 -0.01 0.02 -0.10 -0.04 1.67 1.54 1l5dA1 ARG 43 HD2 -0.02 -0.00 -0.09 -0.04 3.22 3.06 1l5dA1 ARG 43 HD3 -0.04 -0.11 -0.13 -0.04 3.22 2.90 1l5dA1 CYS 44 H -0.00 0.41 -0.53 -0.55 8.50 7.83 1l5dA1 CYS 44 HA -0.00 0.17 0.57 -0.75 4.58 4.57 1l5dA1 CYS 44 HB2 0.03 0.12 0.02 -0.04 2.97 3.10 1l5dA1 CYS 44 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.84 1l5dA1 GLN 45 H -0.02 0.77 -0.26 -0.55 8.47 8.41 1l5dA1 GLN 45 HA -0.06 0.04 0.40 -0.75 4.36 3.98 1l5dA1 GLN 45 HB2 -0.03 0.36 0.21 -0.04 2.15 2.64 1l5dA1 GLN 45 HB3 -0.06 -0.01 -0.06 -0.04 2.02 1.86 1l5dA1 GLN 45 HG2 -0.07 -0.01 0.08 -0.04 2.40 2.36 1l5dA1 GLN 45 HG3 -0.04 -0.03 0.07 -0.04 2.39 2.34 1l5dA1 GLN 45 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.90 1l5dA1 GLN 45 HE22 -0.04 -0.00 0.01 -0.04 7.69 7.62 1l5dA1 GLU 46 H -0.03 0.31 -0.52 -0.55 8.60 7.82 1l5dA1 GLU 46 HA -0.05 0.09 0.55 -0.75 4.29 4.13 1l5dA1 GLU 46 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 1l5dA1 GLU 46 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 1l5dA1 GLU 46 HG2 -0.00 0.45 0.16 -0.04 2.34 2.91 1l5dA1 GLU 46 HG3 0.00 -0.02 -0.17 -0.04 2.34 2.12 1l5dA1 GLU 47 H -0.03 0.47 -0.44 -0.55 8.60 8.05 1l5dA1 GLU 47 HA 0.01 0.13 0.57 -0.75 4.29 4.25 1l5dA1 GLU 47 HB2 -0.01 -0.08 0.19 -0.04 2.09 2.16 1l5dA1 GLU 47 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 1l5dA1 GLU 47 HG2 -0.00 0.22 0.19 -0.04 2.34 2.72 1l5dA1 GLU 47 HG3 -0.01 -0.08 0.11 -0.04 2.34 2.32 1l5dA1 ASN 48 H -0.11 0.24 -0.56 -0.55 8.53 7.54 1l5dA1 ASN 48 HA -0.06 0.08 0.39 -0.75 4.76 4.42 1l5dA1 ASN 48 HB2 -0.20 0.22 0.13 -0.04 2.88 2.99 1l5dA1 ASN 48 HB3 -0.33 -0.02 -0.05 -0.04 2.79 2.35 1l5dA1 ASN 48 HD21 -0.12 0.04 0.06 -0.04 7.03 6.96 1l5dA1 ASN 48 HD22 -0.06 -0.05 0.03 -0.04 7.74 7.61 1l5dA1 TYR 49 H -0.03 0.20 -0.46 -0.55 8.29 7.44 1l5dA1 TYR 49 HA -0.00 0.13 0.70 -0.75 4.56 4.63 1l5dA1 TYR 49 HB2 -0.00 0.13 0.10 -0.04 3.06 3.25 1l5dA1 TYR 49 HB3 -0.00 -0.03 -0.01 -0.04 2.98 2.89 1l5dA1 TYR 49 HD2 -0.00 0.05 0.02 -0.04 7.15 7.17 1l5dA1 TYR 49 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.77 1l5dA1 LEU 50 H 0.09 0.13 -0.16 -0.55 8.37 7.89 1l5dA1 LEU 50 HA 0.05 0.18 0.97 -0.75 4.35 4.79 1l5dA1 LEU 50 HB2 0.06 -0.01 0.07 -0.04 1.64 1.72 1l5dA1 LEU 50 HB3 0.03 0.04 0.17 -0.04 1.64 1.84 1l5dA1 LEU 50 HG 0.02 -0.04 0.02 -0.04 1.64 1.59 1l5dA1 LEU 50 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 1l5dA1 LEU 50 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 1l5dA1 PRO 51 HA 0.01 0.16 0.40 -0.51 4.44 4.50 1l5dA1 PRO 51 HB2 0.01 -0.03 -0.07 -0.04 2.28 2.14 1l5dA1 PRO 51 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 1l5dA1 PRO 51 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 1l5dA1 PRO 51 HG3 0.02 0.12 -0.10 -0.04 2.03 2.03 1l5dA1 PRO 51 HD2 0.02 -0.01 0.17 -0.04 3.68 3.83 1l5dA1 PRO 51 HD3 0.05 0.43 -0.06 -0.04 3.65 4.02 1l5dA1 SER 52 H 0.01 0.04 -0.26 -0.55 8.46 7.70 1l5dA1 SER 52 HA 0.00 -0.00 0.28 -0.75 4.49 4.01 1l5dA1 SER 52 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 1l5dA1 SER 52 HB3 -0.00 0.06 -0.09 -0.04 3.93 3.85 1l5dA1 PRO 53 HA -0.02 0.09 0.45 -0.51 4.44 4.44 1l5dA1 PRO 53 HB2 -0.02 -0.03 0.04 -0.04 2.28 2.24 1l5dA1 PRO 53 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1l5dA1 PRO 53 HG2 -0.01 -0.05 0.08 -0.04 2.03 2.01 1l5dA1 PRO 53 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1l5dA1 PRO 53 HD2 -0.00 -0.03 0.14 -0.04 3.68 3.74 1l5dA1 PRO 53 HD3 -0.00 0.17 0.06 -0.04 3.65 3.84 1l5dA1 CYS 54 H -0.03 0.21 0.29 -0.55 8.50 8.41 1l5dA1 CYS 54 HA -0.02 0.05 0.89 -0.75 4.58 4.74 1l5dA1 CYS 54 HB2 -0.03 -0.12 -0.28 -0.04 2.97 2.50 1l5dA1 CYS 54 HB3 -0.02 0.32 -0.10 -0.04 2.97 3.13 1l5dA1 GLN 55 H -0.03 -0.06 0.18 -0.55 8.47 8.01 1l5dA1 GLN 55 HA -0.04 0.11 0.38 -0.75 4.36 4.05 1l5dA1 GLN 55 HB2 -0.02 -0.11 0.25 -0.04 2.15 2.22 1l5dA1 GLN 55 HB3 -0.03 -0.19 0.18 -0.04 2.02 1.94 1l5dA1 GLN 55 HG2 -0.04 0.24 0.01 -0.04 2.40 2.57 1l5dA1 GLN 55 HG3 -0.02 0.14 0.05 -0.04 2.39 2.52 1l5dA1 GLN 55 HE21 -0.01 0.23 -0.03 -0.04 6.97 7.11 1l5dA1 GLN 55 HE22 -0.01 -0.06 -0.06 -0.04 7.69 7.52 1l5dA1 SER 56 H -0.06 0.17 0.19 -0.55 8.46 8.21 1l5dA1 SER 56 HA -0.20 0.25 0.94 -0.75 4.49 4.73 1l5dA1 SER 56 HB2 -0.10 -0.04 0.04 -0.04 3.95 3.80 1l5dA1 SER 56 HB3 -0.28 -0.07 0.16 -0.04 3.93 3.70 1l5dA1 GLY 57 H -0.28 0.20 0.05 -0.55 8.43 7.86 1l5dA1 GLY 57 HA2 0.00 0.28 0.91 -0.51 4.01 4.70 1l5dA1 GLY 57 HA3 0.04 0.02 0.36 -0.51 4.01 3.93 1l5dA1 GLN 58 H -0.01 0.11 -0.19 -0.55 8.47 7.84 1l5dA1 GLN 58 HA 0.17 0.61 0.76 -0.75 4.36 5.14 1l5dA1 GLN 58 HB2 0.02 -0.04 0.14 -0.04 2.15 2.23 1l5dA1 GLN 58 HB3 0.07 -0.05 0.07 -0.04 2.02 2.07 1l5dA1 GLN 58 HG2 0.22 -0.07 -0.13 -0.04 2.40 2.38 1l5dA1 GLN 58 HG3 0.07 0.02 -0.00 -0.04 2.39 2.44 1l5dA1 GLN 58 HE21 0.11 -0.02 -0.06 -0.04 6.97 6.96 1l5dA1 GLN 58 HE22 0.12 0.10 -0.08 -0.04 7.69 7.79 1l5dA1 LYS 59 H 0.07 0.37 -0.04 -0.55 8.42 8.27 1l5dA1 LYS 59 HA 0.03 0.14 0.60 -0.75 4.32 4.33 1l5dA1 LYS 59 HB2 0.02 0.04 0.10 -0.04 1.87 1.99 1l5dA1 LYS 59 HB3 0.03 0.03 0.08 -0.04 1.79 1.88 1l5dA1 LYS 59 HG2 0.06 0.05 0.14 -0.04 1.46 1.66 1l5dA1 LYS 59 HG3 0.03 -0.04 0.10 -0.04 1.46 1.50 1l5dA1 LYS 59 HD2 0.03 -0.03 0.03 -0.04 1.69 1.67 1l5dA1 LYS 59 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 1l5dA1 LYS 59 HE2 0.05 -0.05 0.04 -0.04 2.99 2.98 1l5dA1 LYS 59 HE3 0.07 0.29 0.03 -0.04 2.99 3.35 1l5dA1 PRO 60 HA 0.02 0.08 0.43 -0.51 4.44 4.47 1l5dA1 PRO 60 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 1l5dA1 PRO 60 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1l5dA1 PRO 60 HG2 0.01 -0.00 0.10 -0.04 2.03 2.09 1l5dA1 PRO 60 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1l5dA1 PRO 60 HD2 0.02 0.03 0.28 -0.04 3.68 3.97 1l5dA1 PRO 60 HD3 0.02 0.53 0.44 -0.04 3.65 4.60 1l5dA1 CYS 61 H 0.01 0.70 0.45 -0.55 8.50 9.12 1l5dA1 CYS 61 HA 0.01 0.09 0.56 -0.75 4.58 4.48 1l5dA1 CYS 61 HB2 0.00 -0.24 -0.09 -0.04 2.97 2.60 1l5dA1 CYS 61 HB3 0.00 0.13 0.07 -0.04 2.97 3.13 1l5dA1 GLY 62 H 0.00 0.20 0.12 -0.55 8.43 8.20 1l5dA1 GLY 62 HA2 0.00 0.13 0.47 -0.51 4.01 4.11 1l5dA1 GLY 62 HA3 -0.00 0.07 0.37 -0.51 4.01 3.93 1l5dA1 SER 63 H -0.00 0.05 -0.87 -0.55 8.46 7.09 1l5dA1 SER 63 HA -0.01 0.20 0.66 -0.75 4.49 4.59 1l5dA1 SER 63 HB2 -0.01 -0.10 -0.05 -0.04 3.95 3.75 1l5dA1 SER 63 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.84 1l5dA1 GLY 64 H -0.00 0.20 -0.71 -0.55 8.43 7.37 1l5dA1 GLY 64 HA2 0.00 -0.00 0.25 -0.51 4.01 3.75 1l5dA1 GLY 64 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 1l5dA1 GLY 65 H 0.01 0.26 -0.08 -0.55 8.43 8.07 1l5dA1 GLY 65 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 1l5dA1 GLY 65 HA3 0.02 0.42 0.48 -0.51 4.01 4.42 1l5dA1 ARG 66 H 0.04 0.59 0.17 -0.55 8.46 8.71 1l5dA1 ARG 66 HA 0.03 0.00 0.83 -0.75 4.34 4.45 1l5dA1 ARG 66 HB2 0.09 0.06 -0.24 -0.04 1.90 1.76 1l5dA1 ARG 66 HB3 0.05 0.01 -0.99 -0.04 1.80 0.83 1l5dA1 ARG 66 HG2 0.05 -0.00 -0.06 -0.04 1.67 1.62 1l5dA1 ARG 66 HG3 0.04 0.10 -0.05 -0.04 1.67 1.71 1l5dA1 ARG 66 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1l5dA1 ARG 66 HD3 0.02 -0.12 -0.82 -0.04 3.22 2.26 1l5dA1 CYS 67 H 0.04 1.22 0.11 -0.55 8.50 9.32 1l5dA1 CYS 67 HA 0.01 -0.04 0.33 -0.75 4.58 4.13 1l5dA1 CYS 67 HB2 0.02 0.05 0.11 -0.04 2.97 3.10 1l5dA1 CYS 67 HB3 0.04 -0.01 0.19 -0.04 2.97 3.14 1l5dA1 ALA 68 H -0.02 -0.02 0.24 -0.55 8.40 8.06 1l5dA1 ALA 68 HA 0.18 0.24 0.66 -0.75 4.34 4.67 1l5dA1 ALA 68 HB3 -0.40 0.02 -0.03 -0.04 1.41 0.97 1l5dA1 ALA 69 H -0.24 0.05 -0.07 -0.55 8.40 7.60 1l5dA1 ALA 69 HA -0.05 0.09 -0.75 -0.75 4.34 2.88 1l5dA1 ALA 69 HB3 -0.14 -0.11 -0.43 -0.04 1.41 0.69 1l5dA1 ALA 70 H -0.04 0.09 0.13 -0.55 8.40 8.03 1l5dA1 ALA 70 HA -0.01 0.20 0.44 -0.75 4.34 4.22 1l5dA1 ALA 70 HB3 -0.04 -0.03 0.19 -0.04 1.41 1.48 1l5dA1 GLY 71 H -0.02 0.30 0.39 -0.55 8.43 8.56 1l5dA1 GLY 71 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 1l5dA1 GLY 71 HA3 -0.03 -0.08 0.11 -0.51 4.01 3.50 1l5dA1 ILE 72 H -0.04 0.23 -0.05 -0.55 8.25 7.84 1l5dA1 ILE 72 HA -0.06 0.02 0.77 -0.75 4.18 4.15 1l5dA1 ILE 72 HB -0.13 -0.17 -0.26 -0.04 1.89 1.29 1l5dA1 ILE 72 HG12 -0.08 0.42 -0.50 -0.04 1.49 1.29 1l5dA1 ILE 72 HG13 -0.13 -0.11 -0.39 -0.04 1.21 0.54 1l5dA1 ILE 72 HG23 -0.15 0.01 -0.35 -0.04 0.93 0.40 1l5dA1 ILE 72 HD13 -0.10 -0.01 -0.42 -0.04 0.88 0.31 1l5dA1 CYS 73 H -0.04 0.44 0.13 -0.55 8.50 8.48 1l5dA1 CYS 73 HA -0.01 0.39 0.69 -0.75 4.58 4.90 1l5dA1 CYS 73 HB2 -0.01 -0.15 -0.18 -0.04 2.97 2.59 1l5dA1 CYS 73 HB3 -0.02 0.07 -0.01 -0.04 2.97 2.98 1l5dA1 CYS 74 H -0.01 0.57 0.10 -0.55 8.50 8.62 1l5dA1 CYS 74 HA -0.03 0.02 0.79 -0.75 4.58 4.61 1l5dA1 CYS 74 HB2 -0.13 -0.09 -0.10 -0.04 2.97 2.60 1l5dA1 CYS 74 HB3 0.06 0.08 -0.13 -0.04 2.97 2.94 1l5dA1 SER 75 H 0.00 0.39 0.14 -0.55 8.46 8.44 1l5dA1 SER 75 HA 0.02 0.21 0.97 -0.75 4.49 4.94 1l5dA1 SER 75 HB2 0.01 -0.32 0.18 -0.04 3.95 3.77 1l5dA1 SER 75 HB3 0.01 0.04 0.26 -0.04 3.93 4.20 1l5dA1 PRO 76 HA 0.03 0.13 0.41 -0.51 4.44 4.50 1l5dA1 PRO 76 HB2 0.01 0.02 -0.02 -0.04 2.28 2.25 1l5dA1 PRO 76 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1l5dA1 PRO 76 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1l5dA1 PRO 76 HG3 0.02 0.06 0.07 -0.04 2.03 2.14 1l5dA1 PRO 76 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1l5dA1 PRO 76 HD3 0.02 0.21 0.27 -0.04 3.65 4.11 1l5dA1 ASP 77 H 0.01 0.00 -0.34 -0.55 8.40 7.53 1l5dA1 ASP 77 HA 0.01 0.21 0.88 -0.75 4.63 4.97 1l5dA1 ASP 77 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 1l5dA1 ASP 77 HB3 0.00 0.02 -0.08 -0.04 2.70 2.60 1l5dA1 GLY 78 H 0.00 0.04 -0.02 -0.55 8.43 7.90 1l5dA1 GLY 78 HA2 -0.00 0.06 0.30 -0.51 4.01 3.86 1l5dA1 GLY 78 HA3 -0.01 0.12 0.37 -0.51 4.01 3.97 1l5dA1 CYS 79 H -0.04 0.12 0.10 -0.55 8.50 8.14 1l5dA1 CYS 79 HA -0.05 0.19 0.85 -0.75 4.58 4.82 1l5dA1 CYS 79 HB2 -0.10 -0.01 -0.13 -0.04 2.97 2.69 1l5dA1 CYS 79 HB3 -0.12 -0.03 -0.17 -0.04 2.97 2.61 1l5dA1 GLU 80 H -0.06 0.32 -0.02 -0.55 8.60 8.30 1l5dA1 GLU 80 HA -0.05 0.09 0.61 -0.75 4.29 4.18 1l5dA1 GLU 80 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.03 1l5dA1 GLU 80 HB3 -0.03 0.08 -0.27 -0.04 1.99 1.73 1l5dA1 GLU 80 HG2 -0.02 0.09 -0.10 -0.04 2.34 2.27 1l5dA1 GLU 80 HG3 -0.03 0.00 0.01 -0.04 2.34 2.28 1l5dA1 GLU 81 H -0.06 0.16 0.11 -0.55 8.60 8.26 1l5dA1 GLU 81 HA -0.06 0.18 0.58 -0.75 4.29 4.23 1l5dA1 GLU 81 HB2 -0.05 -0.11 0.09 -0.04 2.09 1.97 1l5dA1 GLU 81 HB3 -0.07 0.05 0.15 -0.04 1.99 2.08 1l5dA1 GLU 81 HG2 -0.05 -0.07 0.21 -0.04 2.34 2.40 1l5dA1 GLU 81 HG3 -0.05 0.02 0.11 -0.04 2.34 2.38 1l5dA1 ASP 82 H -0.04 0.26 0.20 -0.55 8.40 8.27 1l5dA1 ASP 82 HA -0.03 0.27 0.69 -0.75 4.63 4.81 1l5dA1 ASP 82 HB2 -0.02 -0.07 -0.06 -0.04 2.71 2.52 1l5dA1 ASP 82 HB3 -0.02 0.14 0.02 -0.04 2.70 2.79 1l5dA1 PRO 83 HA -0.04 0.01 -0.15 -0.51 4.44 3.76 1l5dA1 PRO 83 HB2 -0.02 0.00 -0.12 -0.04 2.28 2.10 1l5dA1 PRO 83 HB3 -0.03 0.31 -0.10 -0.04 2.02 2.16 1l5dA1 PRO 83 HG2 -0.02 0.05 0.04 -0.04 2.03 2.05 1l5dA1 PRO 83 HG3 -0.03 0.10 0.03 -0.04 2.03 2.09 1l5dA1 PRO 83 HD2 -0.02 0.05 0.16 -0.04 3.68 3.84 1l5dA1 PRO 83 HD3 -0.03 0.46 0.40 -0.04 3.65 4.44 1l5dA1 ALA 84 H -0.02 0.03 -0.65 -0.55 8.40 7.22 1l5dA1 ALA 84 HA -0.01 0.15 0.49 -0.75 4.34 4.22 1l5dA1 ALA 84 HB3 -0.01 0.00 -0.03 -0.04 1.41 1.34 1l5dA1 CYS 85 H -0.02 0.37 -0.35 -0.55 8.50 7.95 1l5dA1 CYS 85 HA -0.00 0.30 1.04 -0.75 4.58 5.16 1l5dA1 CYS 85 HB2 -0.01 -0.09 -0.07 -0.04 2.97 2.76 1l5dA1 CYS 85 HB3 -0.01 -0.09 0.07 -0.04 2.97 2.90 1l5dA1 ASP 86 H -0.02 0.10 0.10 -0.55 8.40 8.03 1l5dA1 ASP 86 HA -0.01 -0.05 0.30 -0.75 4.63 4.11 1l5dA1 ASP 86 HB2 -0.01 0.43 -0.08 -0.04 2.71 3.01 1l5dA1 ASP 86 HB3 -0.02 0.08 -0.76 -0.04 2.70 1.96 1l5dA1 PRO 87 HA -0.06 0.25 0.74 -0.51 4.44 4.86 1l5dA1 PRO 87 HB2 -0.06 -0.04 0.16 -0.04 2.28 2.29 1l5dA1 PRO 87 HB3 -0.06 0.07 0.12 -0.04 2.02 2.11 1l5dA1 PRO 87 HG2 -0.05 -0.18 0.22 -0.04 2.03 1.98 1l5dA1 PRO 87 HG3 -0.05 0.81 0.39 -0.04 2.03 3.14 1l5dA1 PRO 87 HD2 -0.04 -0.15 0.06 -0.04 3.68 3.50 1l5dA1 PRO 87 HD3 -0.03 -0.01 0.31 -0.04 3.65 3.88 1l5dA1 GLU 88 H -0.06 0.15 0.02 -0.55 8.60 8.17 1l5dA1 GLU 88 HA -0.07 0.14 0.44 -0.75 4.29 4.05 1l5dA1 GLU 88 HB2 -0.05 -0.02 0.04 -0.04 2.09 2.03 1l5dA1 GLU 88 HB3 -0.04 -0.07 -0.14 -0.04 1.99 1.69 1l5dA1 GLU 88 HG2 -0.04 -0.03 0.08 -0.04 2.34 2.31 1l5dA1 GLU 88 HG3 -0.05 0.03 0.13 -0.04 2.34 2.41 1l5dA1 ALA 89 H -0.06 -0.16 -0.87 -0.55 8.40 6.76 1l5dA1 ALA 89 HA -0.04 0.16 0.56 -0.75 4.34 4.26 1l5dA1 ALA 89 HB3 -0.03 -0.02 -0.02 -0.04 1.41 1.31 1l5dA1 ALA 90 H -0.02 0.07 0.02 -0.55 8.40 7.93 1l5dA1 ALA 90 HA -0.03 0.11 0.37 -0.75 4.34 4.04 1l5dA1 ALA 90 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 1l5dA1 PHE 91 H 0.20 0.08 0.03 -0.55 8.34 8.10 1l5dA1 PHE 91 HA -0.01 0.22 0.46 -0.75 4.62 4.54 1l5dA1 PHE 91 HB2 -0.00 -0.06 0.18 -0.04 3.15 3.22 1l5dA1 PHE 91 HB3 -0.00 0.00 0.22 -0.04 3.06 3.24 1l5dA1 PHE 91 HD2 -0.00 -0.01 0.03 -0.04 7.28 7.26 1l5dA1 PHE 91 HE2 -0.00 -0.02 0.00 -0.04 7.38 7.32 1l5dA1 PHE 91 HZ -0.00 -0.02 0.00 -0.04 7.32 7.25 1l5dA1 SER 92 H 0.01 1.06 -0.27 -0.55 8.46 8.72 1l5dA1 SER 92 HA 0.05 0.15 0.56 -0.75 4.49 4.50 1l5dA1 SER 92 HB2 0.03 -0.05 -0.19 -0.04 3.95 3.70 1l5dA1 SER 92 HB3 0.00 -0.00 -0.14 -0.04 3.93 3.75