============================================================================= 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 0.476 0.234 -1.084 -99.200 -91.000 PHE 35 1.000 5.283 -2.105 8.088 -99.200 -91.000 TYR 49 0.840 -15.700 0.322 11.398 -99.200 -91.000 PHE 91 1.000 24.401 -6.071 -3.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5cA9 ALA 1 HA -0.01 -0.18 0.24 -0.75 4.34 3.64 1l5cA9 ALA 1 HB3 -0.00 -0.04 0.03 -0.04 1.41 1.35 1l5cA9 VAL 2 H -0.01 -0.06 0.08 -0.55 8.24 7.69 1l5cA9 VAL 2 HA -0.01 -0.12 0.36 -0.75 4.13 3.61 1l5cA9 VAL 2 HB -0.01 0.35 0.09 -0.04 2.12 2.51 1l5cA9 VAL 2 HG13 -0.01 -0.05 0.11 -0.04 0.97 0.99 1l5cA9 VAL 2 HG23 -0.01 -0.07 -0.24 -0.04 0.95 0.60 1l5cA9 LEU 3 H -0.01 -0.02 0.13 -0.55 8.37 7.92 1l5cA9 LEU 3 HA -0.02 -0.07 0.39 -0.75 4.35 3.90 1l5cA9 LEU 3 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 1l5cA9 LEU 3 HB3 -0.01 0.19 -0.07 -0.04 1.64 1.71 1l5cA9 LEU 3 HG -0.01 0.03 0.03 -0.04 1.64 1.65 1l5cA9 LEU 3 HD13 -0.02 -0.05 0.04 -0.04 0.93 0.86 1l5cA9 LEU 3 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1l5cA9 ASP 4 H -0.01 -0.19 0.05 -0.55 8.40 7.70 1l5cA9 ASP 4 HA -0.01 0.69 0.62 -0.75 4.63 5.18 1l5cA9 ASP 4 HB2 -0.01 -0.22 0.06 -0.04 2.71 2.50 1l5cA9 ASP 4 HB3 -0.01 0.06 -0.12 -0.04 2.70 2.59 1l5cA9 LEU 5 H -0.00 0.14 -0.14 -0.55 8.37 7.82 1l5cA9 LEU 5 HA -0.00 0.23 0.63 -0.75 4.35 4.45 1l5cA9 LEU 5 HB2 0.00 -0.15 0.18 -0.04 1.64 1.63 1l5cA9 LEU 5 HB3 0.00 0.17 0.02 -0.04 1.64 1.78 1l5cA9 LEU 5 HG 0.00 0.09 0.03 -0.04 1.64 1.72 1l5cA9 LEU 5 HD13 0.00 -0.16 0.11 -0.04 0.93 0.84 1l5cA9 LEU 5 HD23 0.01 0.06 0.04 -0.04 0.89 0.96 1l5cA9 ASP 6 H -0.00 0.11 0.09 -0.55 8.40 8.06 1l5cA9 ASP 6 HA -0.00 0.14 0.49 -0.75 4.63 4.51 1l5cA9 ASP 6 HB2 0.00 -0.01 0.15 -0.04 2.71 2.80 1l5cA9 ASP 6 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 1l5cA9 VAL 7 H -0.00 0.01 -0.07 -0.55 8.24 7.62 1l5cA9 VAL 7 HA -0.00 0.12 0.64 -0.75 4.13 4.13 1l5cA9 VAL 7 HB -0.00 0.16 0.08 -0.04 2.12 2.32 1l5cA9 VAL 7 HG13 0.00 -0.02 -0.00 -0.04 0.97 0.91 1l5cA9 VAL 7 HG23 0.00 -0.02 0.11 -0.04 0.95 0.99 1l5cA9 ARG 8 H -0.01 0.27 -0.01 -0.55 8.46 8.15 1l5cA9 ARG 8 HA -0.01 -0.06 0.29 -0.75 4.34 3.81 1l5cA9 ARG 8 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 1l5cA9 ARG 8 HB3 -0.01 -0.19 0.16 -0.04 1.80 1.72 1l5cA9 ARG 8 HG2 -0.01 -0.08 -0.06 -0.04 1.67 1.48 1l5cA9 ARG 8 HG3 -0.01 0.20 -0.27 -0.04 1.67 1.55 1l5cA9 ARG 8 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 1l5cA9 ARG 8 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 1l5cA9 THR 9 H -0.02 -0.01 0.10 -0.55 8.28 7.80 1l5cA9 THR 9 HA -0.04 -0.02 0.41 -0.75 4.39 3.99 1l5cA9 THR 9 HB -0.03 -0.00 0.03 -0.04 4.32 4.27 1l5cA9 THR 9 HG23 -0.02 -0.02 -0.21 -0.04 1.22 0.94 1l5cA9 CYS 10 H -0.05 0.31 0.29 -0.55 8.50 8.50 1l5cA9 CYS 10 HA -0.01 0.02 0.32 -0.75 4.58 4.15 1l5cA9 CYS 10 HB2 -0.05 0.19 0.18 -0.04 2.97 3.25 1l5cA9 CYS 10 HB3 -0.04 0.01 0.06 -0.04 2.97 2.96 1l5cA9 LEU 11 H 0.00 0.02 0.19 -0.55 8.37 8.03 1l5cA9 LEU 11 HA 0.00 0.22 0.79 -0.75 4.35 4.62 1l5cA9 LEU 11 HB2 0.02 -0.08 0.14 -0.04 1.64 1.68 1l5cA9 LEU 11 HB3 0.02 0.06 0.06 -0.04 1.64 1.73 1l5cA9 LEU 11 HG 0.01 0.03 0.07 -0.04 1.64 1.72 1l5cA9 LEU 11 HD13 0.00 0.03 -0.08 -0.04 0.93 0.84 1l5cA9 LEU 11 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1l5cA9 PRO 12 HA 0.04 0.27 0.52 -0.51 4.44 4.77 1l5cA9 PRO 12 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 1l5cA9 PRO 12 HB3 0.04 0.13 0.25 -0.04 2.02 2.40 1l5cA9 PRO 12 HG2 0.02 0.03 0.14 -0.04 2.03 2.17 1l5cA9 PRO 12 HG3 0.02 0.07 0.15 -0.04 2.03 2.23 1l5cA9 PRO 12 HD2 0.02 0.05 0.20 -0.04 3.68 3.91 1l5cA9 PRO 12 HD3 0.01 0.19 0.26 -0.04 3.65 4.07 1l5cA9 CYS 13 H 0.07 0.37 -0.14 -0.55 8.50 8.25 1l5cA9 CYS 13 HA 0.06 0.17 0.36 -0.75 4.58 4.42 1l5cA9 CYS 13 HB2 0.13 0.05 -0.68 -0.04 2.97 2.43 1l5cA9 CYS 13 HB3 0.16 -0.20 -0.35 -0.04 2.97 2.54 1l5cA9 GLY 14 H 0.08 0.41 0.12 -0.55 8.43 8.50 1l5cA9 GLY 14 HA2 -0.03 0.01 0.34 -0.51 4.01 3.82 1l5cA9 GLY 14 HA3 0.14 0.03 0.40 -0.51 4.01 4.07 1l5cA9 PRO 15 HA -0.01 0.12 0.57 -0.51 4.44 4.62 1l5cA9 PRO 15 HB2 0.02 0.06 0.13 -0.04 2.28 2.45 1l5cA9 PRO 15 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1l5cA9 PRO 15 HG2 0.05 0.01 0.27 -0.04 2.03 2.32 1l5cA9 PRO 15 HG3 0.06 0.08 0.13 -0.04 2.03 2.26 1l5cA9 PRO 15 HD2 0.10 0.03 0.24 -0.04 3.68 4.01 1l5cA9 PRO 15 HD3 0.10 0.11 0.20 -0.04 3.65 4.02 1l5cA9 GLY 16 H 0.01 0.28 0.02 -0.55 8.43 8.20 1l5cA9 GLY 16 HA2 0.01 0.03 0.36 -0.51 4.01 3.90 1l5cA9 GLY 16 HA3 0.02 0.13 0.68 -0.51 4.01 4.33 1l5cA9 GLY 17 H 0.03 0.21 -0.15 -0.55 8.43 7.98 1l5cA9 GLY 17 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 1l5cA9 GLY 17 HA3 0.03 0.09 0.42 -0.51 4.01 4.03 1l5cA9 LYS 18 H 0.05 0.11 0.06 -0.55 8.42 8.09 1l5cA9 LYS 18 HA 0.05 0.11 0.50 -0.75 4.32 4.23 1l5cA9 LYS 18 HB2 0.07 0.00 0.18 -0.04 1.87 2.09 1l5cA9 LYS 18 HB3 0.07 -0.05 -0.13 -0.04 1.79 1.64 1l5cA9 LYS 18 HG2 0.05 0.03 0.10 -0.04 1.46 1.59 1l5cA9 LYS 18 HG3 0.04 0.03 0.03 -0.04 1.46 1.52 1l5cA9 LYS 18 HD2 0.03 0.04 -0.05 -0.04 1.69 1.67 1l5cA9 LYS 18 HD3 0.04 -0.02 0.06 -0.04 1.68 1.71 1l5cA9 LYS 18 HE2 0.02 -0.01 0.02 -0.04 2.99 2.99 1l5cA9 LYS 18 HE3 0.03 0.01 0.05 -0.04 2.99 3.04 1l5cA9 GLY 19 H 0.10 0.31 -0.22 -0.55 8.43 8.07 1l5cA9 GLY 19 HA2 0.14 0.19 0.76 -0.51 4.01 4.59 1l5cA9 GLY 19 HA3 0.15 -0.06 0.01 -0.51 4.01 3.60 1l5cA9 ARG 20 H 0.30 0.16 -0.07 -0.55 8.46 8.31 1l5cA9 ARG 20 HA 0.09 0.22 0.10 -0.75 4.34 4.00 1l5cA9 ARG 20 HB2 -0.02 0.14 -0.10 -0.04 1.90 1.88 1l5cA9 ARG 20 HB3 0.04 0.08 -0.42 -0.04 1.80 1.46 1l5cA9 ARG 20 HG2 0.00 -0.04 -0.19 -0.04 1.67 1.40 1l5cA9 ARG 20 HG3 -0.02 -0.07 -0.36 -0.04 1.67 1.18 1l5cA9 ARG 20 HD2 -0.70 -0.02 0.03 -0.04 3.22 2.48 1l5cA9 ARG 20 HD3 -0.19 0.10 -0.05 -0.04 3.22 3.03 1l5cA9 CYS 21 H 0.03 0.39 0.08 -0.55 8.50 8.46 1l5cA9 CYS 21 HA 0.20 0.11 0.60 -0.75 4.58 4.75 1l5cA9 CYS 21 HB2 0.02 0.02 0.09 -0.04 2.97 3.06 1l5cA9 CYS 21 HB3 0.04 0.06 -0.08 -0.04 2.97 2.95 1l5cA9 PHE 22 H 0.25 0.25 -0.05 -0.55 8.34 8.23 1l5cA9 PHE 22 HA 0.00 0.17 0.81 -0.75 4.62 4.85 1l5cA9 PHE 22 HB2 0.01 -0.12 -0.19 -0.04 3.15 2.80 1l5cA9 PHE 22 HB3 -0.00 0.06 -0.12 -0.04 3.06 2.95 1l5cA9 PHE 22 HD2 0.01 0.01 -0.40 -0.04 7.28 6.85 1l5cA9 PHE 22 HE2 0.00 0.04 -0.04 -0.04 7.38 7.35 1l5cA9 PHE 22 HZ -0.01 0.07 -0.02 -0.04 7.32 7.33 1l5cA9 GLY 23 H 0.20 -0.02 -0.09 -0.55 8.43 7.98 1l5cA9 GLY 23 HA2 0.06 0.32 0.87 -0.51 4.01 4.75 1l5cA9 GLY 23 HA3 0.07 0.07 0.30 -0.51 4.01 3.94 1l5cA9 PRO 24 HA 0.02 0.18 0.73 -0.51 4.44 4.86 1l5cA9 PRO 24 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 1l5cA9 PRO 24 HB3 0.01 0.08 0.03 -0.04 2.02 2.11 1l5cA9 PRO 24 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1l5cA9 PRO 24 HG3 0.02 0.22 0.05 -0.04 2.03 2.28 1l5cA9 PRO 24 HD2 0.04 -0.03 0.09 -0.04 3.68 3.73 1l5cA9 PRO 24 HD3 0.04 0.16 0.14 -0.04 3.65 3.95 1l5cA9 SER 25 H 0.02 0.27 0.11 -0.55 8.46 8.32 1l5cA9 SER 25 HA 0.03 0.04 0.27 -0.75 4.49 4.08 1l5cA9 SER 25 HB2 0.01 -0.01 -0.24 -0.04 3.95 3.67 1l5cA9 SER 25 HB3 0.02 0.04 0.08 -0.04 3.93 4.03 1l5cA9 ILE 26 H 0.06 0.03 -0.84 -0.55 8.25 6.95 1l5cA9 ILE 26 HA 0.05 0.04 1.12 -0.75 4.18 4.62 1l5cA9 ILE 26 HB 0.03 0.35 -0.13 -0.04 1.89 2.10 1l5cA9 ILE 26 HG12 -0.08 -0.01 -0.11 -0.04 1.49 1.25 1l5cA9 ILE 26 HG13 -0.01 -0.04 0.09 -0.04 1.21 1.21 1l5cA9 ILE 26 HG23 0.10 0.03 -0.22 -0.04 0.93 0.79 1l5cA9 ILE 26 HD13 -0.03 0.02 -0.05 -0.04 0.88 0.78 1l5cA9 CYS 27 H 0.02 0.35 0.24 -0.55 8.50 8.55 1l5cA9 CYS 27 HA 0.24 0.25 0.72 -0.75 4.58 5.04 1l5cA9 CYS 27 HB2 0.14 -0.05 -0.00 -0.04 2.97 3.01 1l5cA9 CYS 27 HB3 0.20 -0.09 -0.03 -0.04 2.97 3.01 1l5cA9 CYS 28 H 0.06 0.55 0.06 -0.55 8.50 8.63 1l5cA9 CYS 28 HA -0.36 0.06 0.93 -0.75 4.58 4.46 1l5cA9 CYS 28 HB2 -1.81 -0.02 -0.30 -0.04 2.97 0.80 1l5cA9 CYS 28 HB3 -1.48 0.04 -0.13 -0.04 2.97 1.37 1l5cA9 GLY 29 H -0.17 0.76 0.12 -0.55 8.43 8.59 1l5cA9 GLY 29 HA2 0.10 0.17 0.77 -0.51 4.01 4.54 1l5cA9 GLY 29 HA3 0.04 0.04 0.12 -0.51 4.01 3.70 1l5cA9 ASP 30 H 0.08 0.34 0.09 -0.55 8.40 8.37 1l5cA9 ASP 30 HA -0.02 -0.13 0.41 -0.75 4.63 4.13 1l5cA9 ASP 30 HB2 0.07 0.19 0.24 -0.04 2.71 3.17 1l5cA9 ASP 30 HB3 0.04 -0.11 0.18 -0.04 2.70 2.78 1l5cA9 GLU 31 H 0.03 0.24 -0.07 -0.55 8.60 8.26 1l5cA9 GLU 31 HA 0.01 0.14 0.53 -0.75 4.29 4.22 1l5cA9 GLU 31 HB2 0.02 0.02 0.19 -0.04 2.09 2.28 1l5cA9 GLU 31 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 1l5cA9 GLU 31 HG2 0.03 0.05 0.08 -0.04 2.34 2.46 1l5cA9 GLU 31 HG3 0.04 -0.02 -0.28 -0.04 2.34 2.04 1l5cA9 LEU 32 H -0.01 0.27 -1.74 -0.55 8.37 6.34 1l5cA9 LEU 32 HA 0.04 0.14 0.55 -0.75 4.35 4.32 1l5cA9 LEU 32 HB2 0.07 0.12 -0.44 -0.04 1.64 1.35 1l5cA9 LEU 32 HB3 0.06 -0.16 -0.24 -0.04 1.64 1.26 1l5cA9 LEU 32 HG 0.14 -0.04 0.01 -0.04 1.64 1.71 1l5cA9 LEU 32 HD13 0.29 -0.04 -0.07 -0.04 0.93 1.08 1l5cA9 LEU 32 HD23 0.28 0.01 0.04 -0.04 0.89 1.18 1l5cA9 GLY 33 H -0.08 0.15 0.08 -0.55 8.43 8.03 1l5cA9 GLY 33 HA2 -0.18 -0.09 0.42 -0.51 4.01 3.64 1l5cA9 GLY 33 HA3 -0.27 0.08 0.34 -0.51 4.01 3.64 1l5cA9 CYS 34 H -0.40 0.19 0.17 -0.55 8.50 7.90 1l5cA9 CYS 34 HA -0.47 0.12 1.12 -0.75 4.58 4.60 1l5cA9 CYS 34 HB2 -0.27 -0.10 -0.12 -0.04 2.97 2.44 1l5cA9 CYS 34 HB3 -0.23 0.02 -0.06 -0.04 2.97 2.66 1l5cA9 PHE 35 H -0.19 0.65 0.20 -0.55 8.34 8.44 1l5cA9 PHE 35 HA -0.03 0.17 0.88 -0.75 4.62 4.89 1l5cA9 PHE 35 HB2 -0.01 -0.01 -0.08 -0.04 3.15 3.00 1l5cA9 PHE 35 HB3 -0.01 -0.13 -0.07 -0.04 3.06 2.81 1l5cA9 PHE 35 HD2 -0.01 0.02 -0.16 -0.04 7.28 7.08 1l5cA9 PHE 35 HE2 -0.01 0.03 -0.08 -0.04 7.38 7.29 1l5cA9 PHE 35 HZ -0.01 0.04 -0.10 -0.04 7.32 7.21 1l5cA9 VAL 36 H 0.06 0.23 0.09 -0.55 8.24 8.08 1l5cA9 VAL 36 HA 0.04 0.05 1.02 -0.75 4.13 4.48 1l5cA9 VAL 36 HB 0.02 0.02 0.22 -0.04 2.12 2.34 1l5cA9 VAL 36 HG13 0.01 0.07 -0.03 -0.04 0.97 0.98 1l5cA9 VAL 36 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88 1l5cA9 GLY 37 H 0.06 0.20 0.27 -0.55 8.43 8.42 1l5cA9 GLY 37 HA2 0.04 0.01 0.20 -0.51 4.01 3.75 1l5cA9 GLY 37 HA3 0.03 0.09 0.42 -0.51 4.01 4.04 1l5cA9 THR 38 H 0.08 -0.06 -0.76 -0.55 8.28 6.99 1l5cA9 THR 38 HA 0.02 0.27 0.46 -0.75 4.39 4.38 1l5cA9 THR 38 HB 0.01 0.02 0.14 -0.04 4.32 4.45 1l5cA9 THR 38 HG23 0.18 0.04 -0.09 -0.04 1.22 1.31 1l5cA9 ALA 39 H -0.06 0.20 0.13 -0.55 8.40 8.11 1l5cA9 ALA 39 HA -0.05 0.18 0.41 -0.75 4.34 4.14 1l5cA9 ALA 39 HB3 -0.08 0.04 0.09 -0.04 1.41 1.42 1l5cA9 GLU 40 H -0.32 0.07 -0.14 -0.55 8.60 7.66 1l5cA9 GLU 40 HA -0.22 0.22 0.41 -0.75 4.29 3.94 1l5cA9 GLU 40 HB2 -1.41 -0.03 0.01 -0.04 2.09 0.62 1l5cA9 GLU 40 HB3 -1.19 0.00 -0.04 -0.04 1.99 0.73 1l5cA9 GLU 40 HG2 -0.51 0.04 -0.04 -0.04 2.34 1.79 1l5cA9 GLU 40 HG3 -0.28 0.08 -0.10 -0.04 2.34 2.00 1l5cA9 ALA 41 H -0.07 0.11 -0.94 -0.55 8.40 6.95 1l5cA9 ALA 41 HA 0.11 0.14 0.65 -0.75 4.34 4.49 1l5cA9 ALA 41 HB3 0.12 -0.00 -0.13 -0.04 1.41 1.36 1l5cA9 LEU 42 H -0.01 0.33 -0.30 -0.55 8.37 7.84 1l5cA9 LEU 42 HA 0.03 0.06 0.27 -0.75 4.35 3.96 1l5cA9 LEU 42 HB2 0.01 -0.04 0.06 -0.04 1.64 1.64 1l5cA9 LEU 42 HB3 0.00 0.08 0.07 -0.04 1.64 1.75 1l5cA9 LEU 42 HG -0.03 0.15 0.17 -0.04 1.64 1.90 1l5cA9 LEU 42 HD13 -0.02 -0.12 -0.20 -0.04 0.93 0.56 1l5cA9 LEU 42 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1l5cA9 ARG 43 H 0.03 0.07 -0.94 -0.55 8.46 7.06 1l5cA9 ARG 43 HA 0.03 0.06 0.25 -0.75 4.34 3.93 1l5cA9 ARG 43 HB2 0.05 -0.11 -0.02 -0.04 1.90 1.78 1l5cA9 ARG 43 HB3 0.05 0.15 -0.10 -0.04 1.80 1.85 1l5cA9 ARG 43 HG2 0.04 0.10 -0.16 -0.04 1.67 1.61 1l5cA9 ARG 43 HG3 0.03 -0.00 -0.03 -0.04 1.67 1.63 1l5cA9 ARG 43 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.08 1l5cA9 ARG 43 HD3 0.01 -0.08 -0.11 -0.04 3.22 3.00 1l5cA9 CYS 44 H 0.05 0.44 -0.56 -0.55 8.50 7.88 1l5cA9 CYS 44 HA 0.04 0.12 0.52 -0.75 4.58 4.51 1l5cA9 CYS 44 HB2 0.06 0.16 -0.03 -0.04 2.97 3.12 1l5cA9 CYS 44 HB3 0.04 -0.05 -0.04 -0.04 2.97 2.88 1l5cA9 GLN 45 H 0.04 0.95 -0.26 -0.55 8.47 8.66 1l5cA9 GLN 45 HA 0.06 0.03 0.37 -0.75 4.36 4.06 1l5cA9 GLN 45 HB2 0.04 0.36 0.18 -0.04 2.15 2.69 1l5cA9 GLN 45 HB3 0.07 -0.02 -0.04 -0.04 2.02 1.99 1l5cA9 GLN 45 HG2 0.07 -0.02 0.07 -0.04 2.40 2.49 1l5cA9 GLN 45 HG3 0.04 -0.03 0.07 -0.04 2.39 2.43 1l5cA9 GLN 45 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 1l5cA9 GLN 45 HE22 0.06 0.00 0.01 -0.04 7.69 7.72 1l5cA9 GLU 46 H 0.05 0.31 -0.56 -0.55 8.60 7.86 1l5cA9 GLU 46 HA 0.11 0.10 0.47 -0.75 4.29 4.21 1l5cA9 GLU 46 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1l5cA9 GLU 46 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1l5cA9 GLU 46 HG2 0.03 0.09 0.08 -0.04 2.34 2.49 1l5cA9 GLU 46 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.26 1l5cA9 GLU 47 H 0.04 0.43 -0.44 -0.55 8.60 8.09 1l5cA9 GLU 47 HA 0.01 0.13 0.52 -0.75 4.29 4.20 1l5cA9 GLU 47 HB2 0.02 -0.10 0.14 -0.04 2.09 2.11 1l5cA9 GLU 47 HB3 0.01 0.15 0.15 -0.04 1.99 2.26 1l5cA9 GLU 47 HG2 0.01 -0.02 0.06 -0.04 2.34 2.36 1l5cA9 GLU 47 HG3 -0.01 0.03 0.15 -0.04 2.34 2.47 1l5cA9 ASN 48 H 0.02 0.22 -0.69 -0.55 8.53 7.54 1l5cA9 ASN 48 HA -0.16 0.17 0.78 -0.75 4.76 4.79 1l5cA9 ASN 48 HB2 -0.04 0.07 0.09 -0.04 2.88 2.95 1l5cA9 ASN 48 HB3 -0.50 -0.02 0.02 -0.04 2.79 2.25 1l5cA9 ASN 48 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.93 1l5cA9 ASN 48 HD22 -0.04 -0.05 -0.01 -0.04 7.74 7.60 1l5cA9 TYR 49 H 0.06 0.25 -0.35 -0.55 8.29 7.69 1l5cA9 TYR 49 HA 0.00 0.14 0.67 -0.75 4.56 4.62 1l5cA9 TYR 49 HB2 0.00 0.01 0.09 -0.04 3.06 3.12 1l5cA9 TYR 49 HB3 0.00 -0.05 0.18 -0.04 2.98 3.08 1l5cA9 TYR 49 HD2 0.00 0.05 -0.03 -0.04 7.15 7.13 1l5cA9 TYR 49 HE2 0.00 -0.05 -0.01 -0.04 6.85 6.76 1l5cA9 LEU 50 H 0.01 0.26 -0.15 -0.55 8.37 7.95 1l5cA9 LEU 50 HA 0.05 0.12 0.85 -0.75 4.35 4.62 1l5cA9 LEU 50 HB2 0.03 -0.05 0.08 -0.04 1.64 1.66 1l5cA9 LEU 50 HB3 0.05 0.08 -0.10 -0.04 1.64 1.62 1l5cA9 LEU 50 HG 0.02 -0.10 -0.06 -0.04 1.64 1.46 1l5cA9 LEU 50 HD13 0.00 -0.07 0.01 -0.04 0.93 0.83 1l5cA9 LEU 50 HD23 0.01 0.00 -0.36 -0.04 0.89 0.50 1l5cA9 PRO 51 HA 0.01 -0.07 0.37 -0.51 4.44 4.24 1l5cA9 PRO 51 HB2 0.01 -0.01 0.14 -0.04 2.28 2.38 1l5cA9 PRO 51 HB3 0.01 -0.01 0.08 -0.04 2.02 2.05 1l5cA9 PRO 51 HG2 0.01 -0.02 0.10 -0.04 2.03 2.09 1l5cA9 PRO 51 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 1l5cA9 PRO 51 HD2 0.02 0.09 0.20 -0.04 3.68 3.95 1l5cA9 PRO 51 HD3 0.03 0.14 0.19 -0.04 3.65 3.97 1l5cA9 SER 52 H -0.00 -0.04 0.21 -0.55 8.46 8.08 1l5cA9 SER 52 HA -0.01 -0.06 0.38 -0.75 4.49 4.05 1l5cA9 SER 52 HB2 -0.00 0.20 -0.01 -0.04 3.95 4.09 1l5cA9 SER 52 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 1l5cA9 PRO 53 HA -0.01 0.08 0.61 -0.51 4.44 4.61 1l5cA9 PRO 53 HB2 -0.01 0.20 0.09 -0.04 2.28 2.52 1l5cA9 PRO 53 HB3 -0.01 -0.07 0.11 -0.04 2.02 2.00 1l5cA9 PRO 53 HG2 -0.01 0.30 0.04 -0.04 2.03 2.32 1l5cA9 PRO 53 HG3 -0.01 -0.08 0.09 -0.04 2.03 1.99 1l5cA9 PRO 53 HD2 -0.01 0.16 0.21 -0.04 3.68 4.00 1l5cA9 PRO 53 HD3 -0.01 -0.04 0.22 -0.04 3.65 3.78 1l5cA9 CYS 54 H -0.01 0.03 0.10 -0.55 8.50 8.07 1l5cA9 CYS 54 HA -0.01 0.13 0.70 -0.75 4.58 4.64 1l5cA9 CYS 54 HB2 -0.02 -0.20 0.17 -0.04 2.97 2.88 1l5cA9 CYS 54 HB3 -0.01 0.07 -0.01 -0.04 2.97 2.98 1l5cA9 GLN 55 H -0.04 -0.02 0.20 -0.55 8.47 8.07 1l5cA9 GLN 55 HA -0.05 0.34 0.79 -0.75 4.36 4.68 1l5cA9 GLN 55 HB2 -0.03 0.09 -0.19 -0.04 2.15 1.97 1l5cA9 GLN 55 HB3 -0.05 -0.16 0.03 -0.04 2.02 1.80 1l5cA9 GLN 55 HG2 -0.06 -0.13 0.11 -0.04 2.40 2.27 1l5cA9 GLN 55 HG3 -0.03 0.16 -0.18 -0.04 2.39 2.30 1l5cA9 GLN 55 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1l5cA9 GLN 55 HE22 -0.03 -0.06 -0.01 -0.04 7.69 7.55 1l5cA9 SER 56 H -0.11 0.17 0.09 -0.55 8.46 8.06 1l5cA9 SER 56 HA -0.25 0.22 0.87 -0.75 4.49 4.59 1l5cA9 SER 56 HB2 -1.00 -0.11 0.19 -0.04 3.95 2.99 1l5cA9 SER 56 HB3 -0.35 0.16 -0.04 -0.04 3.93 3.66 1l5cA9 GLY 57 H -0.55 0.22 -0.02 -0.55 8.43 7.54 1l5cA9 GLY 57 HA2 -0.09 0.15 0.82 -0.51 4.01 4.37 1l5cA9 GLY 57 HA3 -0.11 0.04 0.32 -0.51 4.01 3.75 1l5cA9 GLN 58 H -0.04 0.19 -0.07 -0.55 8.47 8.00 1l5cA9 GLN 58 HA 0.13 0.41 0.92 -0.75 4.36 5.06 1l5cA9 GLN 58 HB2 0.03 -0.03 0.05 -0.04 2.15 2.16 1l5cA9 GLN 58 HB3 0.07 -0.05 0.01 -0.04 2.02 2.01 1l5cA9 GLN 58 HG2 0.42 0.08 -0.14 -0.04 2.40 2.71 1l5cA9 GLN 58 HG3 0.24 -0.05 -0.15 -0.04 2.39 2.38 1l5cA9 GLN 58 HE21 0.08 -0.04 -0.05 -0.04 6.97 6.93 1l5cA9 GLN 58 HE22 0.07 0.12 0.09 -0.04 7.69 7.93 1l5cA9 LYS 59 H 0.05 0.25 -0.06 -0.55 8.42 8.10 1l5cA9 LYS 59 HA 0.01 0.08 0.45 -0.75 4.32 4.11 1l5cA9 LYS 59 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 1l5cA9 LYS 59 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 1l5cA9 LYS 59 HG2 0.04 -0.05 0.10 -0.04 1.46 1.51 1l5cA9 LYS 59 HG3 0.02 -0.00 0.07 -0.04 1.46 1.51 1l5cA9 LYS 59 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 1l5cA9 LYS 59 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.59 1l5cA9 LYS 59 HE2 0.06 -0.03 0.04 -0.04 2.99 3.02 1l5cA9 LYS 59 HE3 0.09 0.34 0.09 -0.04 2.99 3.46 1l5cA9 PRO 60 HA 0.01 0.05 0.44 -0.51 4.44 4.44 1l5cA9 PRO 60 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 1l5cA9 PRO 60 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1l5cA9 PRO 60 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 1l5cA9 PRO 60 HG3 0.01 0.07 0.12 -0.04 2.03 2.19 1l5cA9 PRO 60 HD2 0.01 0.02 0.25 -0.04 3.68 3.92 1l5cA9 PRO 60 HD3 0.01 0.46 0.42 -0.04 3.65 4.50 1l5cA9 CYS 61 H 0.01 0.65 0.43 -0.55 8.50 9.04 1l5cA9 CYS 61 HA 0.00 0.07 0.52 -0.75 4.58 4.42 1l5cA9 CYS 61 HB2 -0.00 -0.21 -0.08 -0.04 2.97 2.64 1l5cA9 CYS 61 HB3 -0.00 0.12 0.11 -0.04 2.97 3.15 1l5cA9 GLY 62 H -0.00 0.19 0.12 -0.55 8.43 8.19 1l5cA9 GLY 62 HA2 -0.00 0.12 0.42 -0.51 4.01 4.04 1l5cA9 GLY 62 HA3 -0.00 0.05 0.37 -0.51 4.01 3.92 1l5cA9 SER 63 H -0.01 0.05 -0.97 -0.55 8.46 6.99 1l5cA9 SER 63 HA -0.01 0.18 0.63 -0.75 4.49 4.54 1l5cA9 SER 63 HB2 -0.01 -0.09 -0.06 -0.04 3.95 3.74 1l5cA9 SER 63 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.83 1l5cA9 GLY 64 H -0.00 0.35 -0.49 -0.55 8.43 7.75 1l5cA9 GLY 64 HA2 -0.00 -0.00 0.25 -0.51 4.01 3.74 1l5cA9 GLY 64 HA3 -0.01 0.02 0.31 -0.51 4.01 3.83 1l5cA9 GLY 65 H 0.00 0.20 -0.38 -0.55 8.43 7.71 1l5cA9 GLY 65 HA2 0.01 -0.05 0.25 -0.51 4.01 3.72 1l5cA9 GLY 65 HA3 0.01 0.46 0.46 -0.51 4.01 4.43 1l5cA9 ARG 66 H 0.03 0.54 0.17 -0.55 8.46 8.64 1l5cA9 ARG 66 HA 0.02 -0.03 0.98 -0.75 4.34 4.55 1l5cA9 ARG 66 HB2 0.06 -0.02 -0.28 -0.04 1.90 1.62 1l5cA9 ARG 66 HB3 0.03 0.02 -0.81 -0.04 1.80 1.00 1l5cA9 ARG 66 HG2 0.03 -0.01 -0.03 -0.04 1.67 1.62 1l5cA9 ARG 66 HG3 0.02 0.13 0.00 -0.04 1.67 1.79 1l5cA9 ARG 66 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.04 1l5cA9 ARG 66 HD3 0.01 -0.21 -0.91 -0.04 3.22 2.07 1l5cA9 CYS 67 H 0.03 1.04 0.13 -0.55 8.50 9.14 1l5cA9 CYS 67 HA 0.01 0.17 0.75 -0.75 4.58 4.75 1l5cA9 CYS 67 HB2 0.01 -0.03 0.12 -0.04 2.97 3.04 1l5cA9 CYS 67 HB3 0.03 -0.02 0.18 -0.04 2.97 3.12 1l5cA9 ALA 68 H -0.00 0.45 0.24 -0.55 8.40 8.55 1l5cA9 ALA 68 HA 0.23 0.20 0.55 -0.75 4.34 4.56 1l5cA9 ALA 68 HB3 -0.15 -0.01 -0.17 -0.04 1.41 1.04 1l5cA9 ALA 69 H -0.20 0.01 -0.16 -0.55 8.40 7.51 1l5cA9 ALA 69 HA -0.10 0.12 -0.77 -0.75 4.34 2.84 1l5cA9 ALA 69 HB3 -0.23 -0.06 -0.44 -0.04 1.41 0.64 1l5cA9 ALA 70 H -0.11 0.08 0.17 -0.55 8.40 8.00 1l5cA9 ALA 70 HA -0.04 0.22 0.48 -0.75 4.34 4.26 1l5cA9 ALA 70 HB3 -0.06 -0.03 0.17 -0.04 1.41 1.45 1l5cA9 GLY 71 H -0.03 0.30 0.25 -0.55 8.43 8.41 1l5cA9 GLY 71 HA2 -0.03 -0.02 0.17 -0.51 4.01 3.63 1l5cA9 GLY 71 HA3 -0.04 -0.11 0.33 -0.51 4.01 3.69 1l5cA9 ILE 72 H -0.05 0.44 -0.05 -0.55 8.25 8.05 1l5cA9 ILE 72 HA -0.06 0.14 0.95 -0.75 4.18 4.45 1l5cA9 ILE 72 HB -0.13 -0.17 -0.21 -0.04 1.89 1.34 1l5cA9 ILE 72 HG12 -0.10 0.28 -0.70 -0.04 1.49 0.93 1l5cA9 ILE 72 HG13 -0.16 -0.11 -0.34 -0.04 1.21 0.56 1l5cA9 ILE 72 HG23 -0.14 -0.00 -0.30 -0.04 0.93 0.44 1l5cA9 ILE 72 HD13 -0.10 -0.00 -0.39 -0.04 0.88 0.35 1l5cA9 CYS 73 H -0.05 0.76 0.11 -0.55 8.50 8.77 1l5cA9 CYS 73 HA -0.01 0.34 0.68 -0.75 4.58 4.83 1l5cA9 CYS 73 HB2 -0.02 -0.14 -0.34 -0.04 2.97 2.43 1l5cA9 CYS 73 HB3 -0.02 0.07 -0.04 -0.04 2.97 2.94 1l5cA9 CYS 74 H -0.00 0.51 0.06 -0.55 8.50 8.52 1l5cA9 CYS 74 HA -0.03 0.00 0.80 -0.75 4.58 4.59 1l5cA9 CYS 74 HB2 -0.08 -0.11 -0.08 -0.04 2.97 2.65 1l5cA9 CYS 74 HB3 0.04 0.07 -0.10 -0.04 2.97 2.94 1l5cA9 SER 75 H -0.01 0.37 0.15 -0.55 8.46 8.42 1l5cA9 SER 75 HA 0.01 0.22 0.96 -0.75 4.49 4.93 1l5cA9 SER 75 HB2 -0.00 -0.24 0.19 -0.04 3.95 3.85 1l5cA9 SER 75 HB3 0.00 0.03 0.28 -0.04 3.93 4.20 1l5cA9 PRO 76 HA 0.02 0.12 0.44 -0.51 4.44 4.50 1l5cA9 PRO 76 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 1l5cA9 PRO 76 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1l5cA9 PRO 76 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1l5cA9 PRO 76 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1l5cA9 PRO 76 HD2 0.00 0.07 0.23 -0.04 3.68 3.95 1l5cA9 PRO 76 HD3 0.01 0.23 0.30 -0.04 3.65 4.15 1l5cA9 ASP 77 H 0.00 0.04 -0.24 -0.55 8.40 7.65 1l5cA9 ASP 77 HA 0.00 0.21 0.83 -0.75 4.63 4.92 1l5cA9 ASP 77 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.70 1l5cA9 ASP 77 HB3 -0.00 0.02 -0.07 -0.04 2.70 2.60 1l5cA9 GLY 78 H -0.00 0.05 -0.08 -0.55 8.43 7.84 1l5cA9 GLY 78 HA2 -0.01 0.04 0.28 -0.51 4.01 3.81 1l5cA9 GLY 78 HA3 -0.02 0.14 0.45 -0.51 4.01 4.07 1l5cA9 CYS 79 H -0.05 0.11 0.11 -0.55 8.50 8.12 1l5cA9 CYS 79 HA -0.05 0.16 0.86 -0.75 4.58 4.79 1l5cA9 CYS 79 HB2 -0.12 -0.00 -0.10 -0.04 2.97 2.71 1l5cA9 CYS 79 HB3 -0.12 -0.06 -0.12 -0.04 2.97 2.62 1l5cA9 GLU 80 H -0.06 0.27 0.02 -0.55 8.60 8.29 1l5cA9 GLU 80 HA -0.05 0.08 0.63 -0.75 4.29 4.20 1l5cA9 GLU 80 HB2 -0.03 -0.00 0.03 -0.04 2.09 2.04 1l5cA9 GLU 80 HB3 -0.03 0.08 -0.24 -0.04 1.99 1.76 1l5cA9 GLU 80 HG2 -0.02 0.11 -0.07 -0.04 2.34 2.31 1l5cA9 GLU 80 HG3 -0.03 -0.07 0.02 -0.04 2.34 2.22 1l5cA9 GLU 81 H -0.05 0.15 0.13 -0.55 8.60 8.28 1l5cA9 GLU 81 HA -0.06 0.17 0.65 -0.75 4.29 4.29 1l5cA9 GLU 81 HB2 -0.05 -0.14 0.11 -0.04 2.09 1.97 1l5cA9 GLU 81 HB3 -0.06 0.02 0.16 -0.04 1.99 2.07 1l5cA9 GLU 81 HG2 -0.04 -0.06 0.22 -0.04 2.34 2.42 1l5cA9 GLU 81 HG3 -0.04 0.00 0.11 -0.04 2.34 2.37 1l5cA9 ASP 82 H -0.05 0.44 0.08 -0.55 8.40 8.33 1l5cA9 ASP 82 HA -0.03 0.29 0.81 -0.75 4.63 4.95 1l5cA9 ASP 82 HB2 -0.02 -0.08 -0.09 -0.04 2.71 2.48 1l5cA9 ASP 82 HB3 -0.03 0.17 -0.15 -0.04 2.70 2.65 1l5cA9 PRO 83 HA -0.05 -0.04 0.15 -0.51 4.44 3.99 1l5cA9 PRO 83 HB2 -0.03 0.02 -0.12 -0.04 2.28 2.10 1l5cA9 PRO 83 HB3 -0.05 0.32 -0.26 -0.04 2.02 1.99 1l5cA9 PRO 83 HG2 -0.03 0.07 -0.00 -0.04 2.03 2.02 1l5cA9 PRO 83 HG3 -0.04 0.04 -0.13 -0.04 2.03 1.86 1l5cA9 PRO 83 HD2 -0.03 0.07 0.16 -0.04 3.68 3.84 1l5cA9 PRO 83 HD3 -0.03 0.57 0.31 -0.04 3.65 4.46 1l5cA9 ALA 84 H -0.02 -0.00 -0.83 -0.55 8.40 7.00 1l5cA9 ALA 84 HA -0.01 0.13 0.42 -0.75 4.34 4.12 1l5cA9 ALA 84 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 1l5cA9 CYS 85 H -0.02 0.50 -0.21 -0.55 8.50 8.22 1l5cA9 CYS 85 HA -0.01 0.27 0.98 -0.75 4.58 5.07 1l5cA9 CYS 85 HB2 -0.02 -0.05 0.02 -0.04 2.97 2.88 1l5cA9 CYS 85 HB3 -0.01 -0.10 0.10 -0.04 2.97 2.91 1l5cA9 ASP 86 H -0.03 0.19 0.11 -0.55 8.40 8.13 1l5cA9 ASP 86 HA -0.01 0.07 0.37 -0.75 4.63 4.30 1l5cA9 ASP 86 HB2 -0.02 0.20 -0.41 -0.04 2.71 2.44 1l5cA9 ASP 86 HB3 -0.03 -0.02 -0.62 -0.04 2.70 2.00 1l5cA9 PRO 87 HA -0.04 0.22 0.77 -0.51 4.44 4.87 1l5cA9 PRO 87 HB2 -0.05 0.00 0.13 -0.04 2.28 2.32 1l5cA9 PRO 87 HB3 -0.05 0.07 0.04 -0.04 2.02 2.04 1l5cA9 PRO 87 HG2 -0.05 0.03 0.24 -0.04 2.03 2.21 1l5cA9 PRO 87 HG3 -0.05 0.61 0.09 -0.04 2.03 2.64 1l5cA9 PRO 87 HD2 -0.05 -0.14 -0.03 -0.04 3.68 3.42 1l5cA9 PRO 87 HD3 -0.04 -0.04 0.30 -0.04 3.65 3.83 1l5cA9 GLU 88 H -0.06 0.17 0.06 -0.55 8.60 8.23 1l5cA9 GLU 88 HA -0.08 0.14 0.44 -0.75 4.29 4.04 1l5cA9 GLU 88 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 1l5cA9 GLU 88 HB3 -0.05 -0.02 -0.06 -0.04 1.99 1.82 1l5cA9 GLU 88 HG2 -0.04 -0.02 0.06 -0.04 2.34 2.30 1l5cA9 GLU 88 HG3 -0.06 0.05 0.17 -0.04 2.34 2.46 1l5cA9 ALA 89 H -0.07 -0.22 -0.99 -0.55 8.40 6.58 1l5cA9 ALA 89 HA -0.06 0.04 0.46 -0.75 4.34 4.03 1l5cA9 ALA 89 HB3 -0.04 -0.03 -0.03 -0.04 1.41 1.27 1l5cA9 ALA 90 H -0.04 0.12 0.02 -0.55 8.40 7.95 1l5cA9 ALA 90 HA -0.13 0.10 0.34 -0.75 4.34 3.90 1l5cA9 ALA 90 HB3 0.04 0.00 -0.00 -0.04 1.41 1.40 1l5cA9 PHE 91 H 0.24 0.11 0.03 -0.55 8.34 8.17 1l5cA9 PHE 91 HA -0.00 0.18 0.47 -0.75 4.62 4.51 1l5cA9 PHE 91 HB2 -0.00 -0.02 0.19 -0.04 3.15 3.28 1l5cA9 PHE 91 HB3 -0.00 0.02 0.16 -0.04 3.06 3.19 1l5cA9 PHE 91 HD2 -0.00 -0.02 0.05 -0.04 7.28 7.27 1l5cA9 PHE 91 HE2 -0.00 -0.01 0.00 -0.04 7.38 7.33 1l5cA9 PHE 91 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1l5cA9 SER 92 H -0.00 1.06 -0.29 -0.55 8.46 8.68 1l5cA9 SER 92 HA 0.05 0.12 0.51 -0.75 4.49 4.41 1l5cA9 SER 92 HB2 0.02 -0.08 -0.14 -0.04 3.95 3.71 1l5cA9 SER 92 HB3 -0.01 0.06 -0.02 -0.04 3.93 3.92