============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 14 1.040 -3.030 3.411 -7.539 -99.200 -91.000 TRP6 14 1.020 -5.009 3.115 -8.773 -99.200 -91.000 TYR 22 0.840 -11.481 2.616 -9.602 -99.200 -91.000 PHE 26 1.000 -23.029 -0.858 -9.487 -99.200 -91.000 TRP 41 1.040 -0.918 -4.206 -9.950 -99.200 -91.000 TRP6 41 1.020 0.523 -3.883 -8.117 -99.200 -91.000 TRP 52 1.040 -0.252 1.588 -8.354 -99.200 -91.000 TRP6 52 1.020 -2.376 0.593 -8.613 -99.200 -91.000 TYR 63 0.840 0.209 4.388 9.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l8yA27 GLY 1 HA2 -0.00 -0.12 0.13 -0.51 4.01 3.50 1l8yA27 GLY 1 HA3 -0.02 -0.01 -0.02 -0.51 4.01 3.45 1l8yA27 LYS 2 H -0.01 0.01 -0.04 -0.55 8.42 7.82 1l8yA27 LYS 2 HA -0.01 0.07 0.32 -0.75 4.32 3.95 1l8yA27 LYS 2 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.84 1l8yA27 LYS 2 HB3 -0.01 -0.15 0.22 -0.04 1.79 1.80 1l8yA27 LYS 2 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 1l8yA27 LYS 2 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1l8yA27 LYS 2 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 1l8yA27 LYS 2 HD3 -0.00 0.14 0.19 -0.04 1.68 1.97 1l8yA27 LYS 2 HE2 -0.01 -0.06 0.07 -0.04 2.99 2.94 1l8yA27 LYS 2 HE3 -0.01 0.01 -0.16 -0.04 2.99 2.79 1l8yA27 LEU 3 H -0.03 -0.05 -0.11 -0.55 8.37 7.63 1l8yA27 LEU 3 HA -0.04 0.21 0.58 -0.75 4.35 4.35 1l8yA27 LEU 3 HB2 -0.02 -0.06 -0.04 -0.04 1.64 1.48 1l8yA27 LEU 3 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.49 1l8yA27 LEU 3 HG -0.02 0.33 -0.09 -0.04 1.64 1.82 1l8yA27 LEU 3 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1l8yA27 LEU 3 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 1l8yA27 PRO 4 HA -0.11 0.04 0.30 -0.51 4.44 4.16 1l8yA27 PRO 4 HB2 -0.10 -0.14 0.13 -0.04 2.28 2.12 1l8yA27 PRO 4 HB3 -0.06 0.02 0.06 -0.04 2.02 2.00 1l8yA27 PRO 4 HG2 -0.00 0.06 -0.37 -0.04 2.03 1.68 1l8yA27 PRO 4 HG3 -0.01 0.06 0.03 -0.04 2.03 2.07 1l8yA27 PRO 4 HD2 -0.03 -0.12 0.09 -0.04 3.68 3.58 1l8yA27 PRO 4 HD3 -0.03 0.16 0.10 -0.04 3.65 3.84 1l8yA27 GLU 5 H -0.27 0.15 -0.01 -0.55 8.60 7.93 1l8yA27 GLU 5 HA -0.23 0.18 0.21 -0.75 4.29 3.69 1l8yA27 GLU 5 HB2 -0.79 0.14 -0.45 -0.04 2.09 0.94 1l8yA27 GLU 5 HB3 -1.43 -0.14 0.02 -0.04 1.99 0.40 1l8yA27 GLU 5 HG2 -0.13 -0.10 0.07 -0.04 2.34 2.14 1l8yA27 GLU 5 HG3 -0.17 0.09 0.15 -0.04 2.34 2.37 1l8yA27 SER 6 H -0.08 0.20 0.02 -0.55 8.46 8.06 1l8yA27 SER 6 HA 0.34 -0.06 0.44 -0.75 4.49 4.46 1l8yA27 SER 6 HB2 0.03 0.16 -0.35 -0.04 3.95 3.75 1l8yA27 SER 6 HB3 0.06 0.04 0.01 -0.04 3.93 4.00 1l8yA27 PRO 7 HA 0.13 0.11 0.34 -0.51 4.44 4.51 1l8yA27 PRO 7 HB2 0.05 -0.06 0.12 -0.04 2.28 2.34 1l8yA27 PRO 7 HB3 0.03 -0.01 0.16 -0.04 2.02 2.15 1l8yA27 PRO 7 HG2 -0.05 0.10 -0.51 -0.04 2.03 1.53 1l8yA27 PRO 7 HG3 -0.16 0.07 -0.04 -0.04 2.03 1.86 1l8yA27 PRO 7 HD2 0.12 0.12 0.19 -0.04 3.68 4.07 1l8yA27 PRO 7 HD3 0.34 0.06 0.17 -0.04 3.65 4.18 1l8yA27 LYS 8 H 0.07 0.02 0.09 -0.55 8.42 8.05 1l8yA27 LYS 8 HA 0.06 0.24 0.45 -0.75 4.32 4.32 1l8yA27 LYS 8 HB2 0.06 -0.13 -0.10 -0.04 1.87 1.66 1l8yA27 LYS 8 HB3 0.05 -0.02 0.14 -0.04 1.79 1.91 1l8yA27 LYS 8 HG2 0.06 0.07 -0.68 -0.04 1.46 0.87 1l8yA27 LYS 8 HG3 0.04 -0.03 -0.11 -0.04 1.46 1.32 1l8yA27 LYS 8 HD2 0.03 -0.08 0.02 -0.04 1.69 1.62 1l8yA27 LYS 8 HD3 0.05 -0.06 0.21 -0.04 1.68 1.84 1l8yA27 LYS 8 HE2 0.04 -0.06 0.03 -0.04 2.99 2.96 1l8yA27 LYS 8 HE3 0.05 0.24 0.03 -0.04 2.99 3.28 1l8yA27 ARG 9 H 0.08 0.17 -0.06 -0.55 8.46 8.09 1l8yA27 ARG 9 HA 0.11 -0.02 0.44 -0.75 4.34 4.12 1l8yA27 ARG 9 HB2 0.16 -0.15 0.24 -0.04 1.90 2.11 1l8yA27 ARG 9 HB3 0.12 0.10 0.08 -0.04 1.80 2.06 1l8yA27 ARG 9 HG2 0.08 -0.11 -0.67 -0.04 1.67 0.94 1l8yA27 ARG 9 HG3 0.09 0.08 -0.11 -0.04 1.67 1.69 1l8yA27 ARG 9 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 1l8yA27 ARG 9 HD3 0.07 -0.06 -0.16 -0.04 3.22 3.03 1l8yA27 ALA 10 H 0.19 0.21 0.34 -0.55 8.40 8.60 1l8yA27 ALA 10 HA 0.54 0.08 0.08 -0.75 4.34 4.29 1l8yA27 ALA 10 HB3 0.31 0.02 0.12 -0.04 1.41 1.83 1l8yA27 GLU 11 H 0.05 0.21 0.12 -0.55 8.60 8.44 1l8yA27 GLU 11 HA 0.12 0.04 0.34 -0.75 4.29 4.03 1l8yA27 GLU 11 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 1l8yA27 GLU 11 HB3 0.02 0.05 -0.07 -0.04 1.99 1.96 1l8yA27 GLU 11 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1l8yA27 GLU 11 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.35 1l8yA27 GLU 12 H 0.11 0.11 -1.03 -0.55 8.60 7.24 1l8yA27 GLU 12 HA 0.05 0.15 0.49 -0.75 4.29 4.23 1l8yA27 GLU 12 HB2 0.07 -0.17 -0.15 -0.04 2.09 1.80 1l8yA27 GLU 12 HB3 0.06 0.04 -0.03 -0.04 1.99 2.02 1l8yA27 GLU 12 HG2 0.05 0.09 -0.09 -0.04 2.34 2.35 1l8yA27 GLU 12 HG3 0.07 0.04 -0.29 -0.04 2.34 2.11 1l8yA27 ILE 13 H 0.09 0.24 -0.03 -0.55 8.25 8.00 1l8yA27 ILE 13 HA -0.02 0.05 0.34 -0.75 4.18 3.80 1l8yA27 ILE 13 HB 0.10 0.18 0.34 -0.04 1.89 2.47 1l8yA27 ILE 13 HG12 0.03 -0.14 -0.26 -0.04 1.49 1.09 1l8yA27 ILE 13 HG13 -0.03 0.05 -0.03 -0.04 1.21 1.16 1l8yA27 ILE 13 HG23 0.08 -0.03 -0.04 -0.04 0.93 0.89 1l8yA27 ILE 13 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 1l8yA27 TRP 14 H 0.15 0.45 -0.08 -0.55 7.97 7.94 1l8yA27 TRP 14 HA -0.42 0.12 0.51 -0.75 4.62 4.08 1l8yA27 TRP 14 HB2 -0.67 0.07 0.11 -0.04 3.23 2.70 1l8yA27 TRP 14 HB3 -0.71 -0.01 -0.04 -0.04 3.23 2.43 1l8yA27 TRP 14 HD1 -1.33 0.01 -0.02 -0.04 7.22 5.84 1l8yA27 TRP 14 HE1 -0.31 0.03 -0.04 -0.04 10.20 9.83 1l8yA27 TRP 14 HE3 -0.35 -0.02 -0.19 -0.04 7.59 7.00 1l8yA27 TRP 14 HZ2 0.17 0.03 -0.06 -0.04 7.44 7.54 1l8yA27 TRP 14 HZ3 0.16 -0.06 -0.06 -0.04 7.13 7.13 1l8yA27 TRP 14 HH2 0.30 0.00 -0.08 -0.04 7.19 7.36 1l8yA27 GLN 15 H 0.16 0.25 -0.18 -0.55 8.47 8.15 1l8yA27 GLN 15 HA 0.14 -0.06 0.45 -0.75 4.36 4.13 1l8yA27 GLN 15 HB2 0.10 -0.02 0.28 -0.04 2.15 2.47 1l8yA27 GLN 15 HB3 0.05 0.08 0.29 -0.04 2.02 2.39 1l8yA27 GLN 15 HG2 0.05 -0.04 -0.07 -0.04 2.40 2.29 1l8yA27 GLN 15 HG3 0.08 -0.06 0.05 -0.04 2.39 2.42 1l8yA27 GLN 15 HE21 0.05 -0.01 0.05 -0.04 6.97 7.02 1l8yA27 GLN 15 HE22 0.01 -0.01 0.00 -0.04 7.69 7.64 1l8yA27 GLN 16 H 0.01 0.45 -0.01 -0.55 8.47 8.37 1l8yA27 GLN 16 HA -0.02 -0.06 0.29 -0.75 4.36 3.82 1l8yA27 GLN 16 HB2 0.00 0.09 0.16 -0.04 2.15 2.35 1l8yA27 GLN 16 HB3 -0.04 0.08 -0.07 -0.04 2.02 1.95 1l8yA27 GLN 16 HG2 -0.02 0.00 0.01 -0.04 2.40 2.35 1l8yA27 GLN 16 HG3 -0.00 -0.05 0.05 -0.04 2.39 2.34 1l8yA27 GLN 16 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1l8yA27 GLN 16 HE22 0.05 -0.00 -0.04 -0.04 7.69 7.66 1l8yA27 SER 17 H -0.17 0.11 -1.02 -0.55 8.46 6.84 1l8yA27 SER 17 HA -0.20 0.03 0.58 -0.75 4.49 4.14 1l8yA27 SER 17 HB2 -0.31 0.05 0.18 -0.04 3.95 3.82 1l8yA27 SER 17 HB3 -0.62 0.02 0.36 -0.04 3.93 3.65 1l8yA27 VAL 18 H -0.27 0.69 0.25 -0.55 8.24 8.36 1l8yA27 VAL 18 HA -0.23 0.18 1.00 -0.75 4.13 4.33 1l8yA27 VAL 18 HB 0.29 -0.09 0.01 -0.04 2.12 2.29 1l8yA27 VAL 18 HG13 -1.38 0.04 -0.08 -0.04 0.97 -0.49 1l8yA27 VAL 18 HG23 0.32 0.04 0.01 -0.04 0.95 1.29 1l8yA27 ILE 19 H 0.05 0.58 0.36 -0.55 8.25 8.69 1l8yA27 ILE 19 HA 0.18 -0.11 0.39 -0.75 4.18 3.89 1l8yA27 ILE 19 HB 0.07 -0.03 0.04 -0.04 1.89 1.92 1l8yA27 ILE 19 HG12 0.05 0.01 -0.19 -0.04 1.49 1.31 1l8yA27 ILE 19 HG13 0.07 -0.12 0.04 -0.04 1.21 1.16 1l8yA27 ILE 19 HG23 0.01 -0.06 -0.34 -0.04 0.93 0.50 1l8yA27 ILE 19 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 1l8yA27 GLY 20 H -0.01 0.27 -0.79 -0.55 8.43 7.36 1l8yA27 GLY 20 HA2 0.01 0.03 0.43 -0.51 4.01 3.97 1l8yA27 GLY 20 HA3 -0.03 0.16 0.25 -0.51 4.01 3.88 1l8yA27 ASP 21 H -0.06 0.67 0.10 -0.55 8.40 8.56 1l8yA27 ASP 21 HA -0.07 0.11 0.66 -0.75 4.63 4.58 1l8yA27 ASP 21 HB2 -0.15 0.06 0.14 -0.04 2.71 2.72 1l8yA27 ASP 21 HB3 -0.30 0.02 0.07 -0.04 2.70 2.45 1l8yA27 TYR 22 H 0.07 0.46 -0.23 -0.55 8.29 8.05 1l8yA27 TYR 22 HA 0.05 0.16 0.54 -0.75 4.56 4.55 1l8yA27 TYR 22 HB2 0.05 0.02 -0.06 -0.04 3.06 3.02 1l8yA27 TYR 22 HB3 0.08 -0.13 -0.09 -0.04 2.98 2.80 1l8yA27 TYR 22 HD2 0.07 -0.07 -0.23 -0.04 7.15 6.88 1l8yA27 TYR 22 HE2 0.17 0.03 -0.08 -0.04 6.85 6.93 1l8yA27 LEU 23 H 0.14 0.83 0.05 -0.55 8.37 8.84 1l8yA27 LEU 23 HA 0.12 -0.10 0.48 -0.75 4.35 4.09 1l8yA27 LEU 23 HB2 0.08 -0.08 0.16 -0.04 1.64 1.75 1l8yA27 LEU 23 HB3 0.06 0.29 0.21 -0.04 1.64 2.16 1l8yA27 LEU 23 HG 0.04 0.08 -0.00 -0.04 1.64 1.71 1l8yA27 LEU 23 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.68 1l8yA27 LEU 23 HD23 0.05 -0.04 0.10 -0.04 0.89 0.95 1l8yA27 ALA 24 H 0.05 0.25 -0.44 -0.55 8.40 7.72 1l8yA27 ALA 24 HA 0.04 0.02 0.44 -0.75 4.34 4.09 1l8yA27 ALA 24 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1l8yA27 ARG 25 H 0.02 0.37 -0.23 -0.55 8.46 8.07 1l8yA27 ARG 25 HA -0.01 0.04 0.31 -0.75 4.34 3.93 1l8yA27 ARG 25 HB2 -0.04 -0.01 0.01 -0.04 1.90 1.81 1l8yA27 ARG 25 HB3 -0.02 0.14 0.16 -0.04 1.80 2.05 1l8yA27 ARG 25 HG2 0.14 -0.07 -0.14 -0.04 1.67 1.55 1l8yA27 ARG 25 HG3 0.08 -0.04 -0.10 -0.04 1.67 1.57 1l8yA27 ARG 25 HD2 0.07 0.08 0.20 -0.04 3.22 3.53 1l8yA27 ARG 25 HD3 0.26 -0.06 0.14 -0.04 3.22 3.52 1l8yA27 PHE 26 H 0.19 0.03 -0.57 -0.55 8.34 7.44 1l8yA27 PHE 26 HA 0.02 0.19 0.75 -0.75 4.62 4.82 1l8yA27 PHE 26 HB2 0.04 -0.02 -0.02 -0.04 3.15 3.11 1l8yA27 PHE 26 HB3 0.03 -0.23 -0.12 -0.04 3.06 2.69 1l8yA27 PHE 26 HD2 0.03 0.03 0.07 -0.04 7.28 7.37 1l8yA27 PHE 26 HE2 0.02 -0.00 0.02 -0.04 7.38 7.37 1l8yA27 PHE 26 HZ 0.02 -0.00 0.01 -0.04 7.32 7.30 1l8yA27 LYS 27 H 0.15 0.10 -0.12 -0.55 8.42 8.00 1l8yA27 LYS 27 HA 0.07 -0.01 0.46 -0.75 4.32 4.08 1l8yA27 LYS 27 HB2 0.09 0.09 -0.37 -0.04 1.87 1.63 1l8yA27 LYS 27 HB3 0.07 0.03 0.45 -0.04 1.79 2.30 1l8yA27 LYS 27 HG2 0.04 -0.03 0.07 -0.04 1.46 1.49 1l8yA27 LYS 27 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1l8yA27 LYS 27 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1l8yA27 LYS 27 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 1l8yA27 LYS 27 HE2 0.03 0.00 -0.17 -0.04 2.99 2.82 1l8yA27 LYS 27 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1l8yA27 ASN 28 H 0.06 0.35 0.18 -0.55 8.53 8.57 1l8yA27 ASN 28 HA 0.01 -0.01 0.36 -0.75 4.76 4.36 1l8yA27 ASN 28 HB2 0.00 0.06 -0.07 -0.04 2.88 2.83 1l8yA27 ASN 28 HB3 -0.03 0.13 0.32 -0.04 2.79 3.18 1l8yA27 ASN 28 HD21 -0.01 -0.01 0.05 -0.04 7.03 7.01 1l8yA27 ASN 28 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 1l8yA27 ASP 29 H 0.04 0.18 -0.34 -0.55 8.40 7.74 1l8yA27 ASP 29 HA -0.14 0.24 0.71 -0.75 4.63 4.69 1l8yA27 ASP 29 HB2 -0.66 0.16 -0.06 -0.04 2.71 2.11 1l8yA27 ASP 29 HB3 -0.02 -0.05 0.09 -0.04 2.70 2.67 1l8yA27 ARG 30 H 0.03 0.19 -0.76 -0.55 8.46 7.36 1l8yA27 ARG 30 HA 0.09 -0.02 0.27 -0.75 4.34 3.92 1l8yA27 ARG 30 HB2 0.02 0.12 0.02 -0.04 1.90 2.02 1l8yA27 ARG 30 HB3 0.02 0.06 -0.13 -0.04 1.80 1.71 1l8yA27 ARG 30 HG2 0.06 -0.10 0.08 -0.04 1.67 1.67 1l8yA27 ARG 30 HG3 0.04 0.10 0.00 -0.04 1.67 1.77 1l8yA27 ARG 30 HD2 0.02 0.04 -0.16 -0.04 3.22 3.09 1l8yA27 ARG 30 HD3 0.03 -0.14 -0.11 -0.04 3.22 2.96 1l8yA27 VAL 31 H 0.01 0.13 -0.84 -0.55 8.24 6.99 1l8yA27 VAL 31 HA 0.01 -0.02 0.33 -0.75 4.13 3.70 1l8yA27 VAL 31 HB 0.06 0.07 0.10 -0.04 2.12 2.31 1l8yA27 VAL 31 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 1l8yA27 VAL 31 HG23 -0.03 0.01 0.05 -0.04 0.95 0.94 1l8yA27 LYS 32 H 0.12 0.34 -0.52 -0.55 8.42 7.81 1l8yA27 LYS 32 HA 0.08 0.00 0.42 -0.75 4.32 4.06 1l8yA27 LYS 32 HB2 0.24 0.07 0.03 -0.04 1.87 2.18 1l8yA27 LYS 32 HB3 0.29 -0.02 0.02 -0.04 1.79 2.04 1l8yA27 LYS 32 HG2 0.23 -0.02 0.02 -0.04 1.46 1.66 1l8yA27 LYS 32 HG3 0.27 0.05 -0.01 -0.04 1.46 1.73 1l8yA27 LYS 32 HD2 0.18 -0.00 0.00 -0.04 1.69 1.83 1l8yA27 LYS 32 HD3 0.15 -0.03 -0.01 -0.04 1.68 1.75 1l8yA27 LYS 32 HE2 0.09 0.01 -0.04 -0.04 2.99 3.02 1l8yA27 LYS 32 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 1l8yA27 ALA 33 H 0.13 0.17 -0.13 -0.55 8.40 8.02 1l8yA27 ALA 33 HA -0.21 -0.04 0.29 -0.75 4.34 3.63 1l8yA27 ALA 33 HB3 0.12 -0.02 0.08 -0.04 1.41 1.55 1l8yA27 LEU 34 H 0.01 0.44 -0.43 -0.55 8.37 7.84 1l8yA27 LEU 34 HA -0.01 0.03 0.35 -0.75 4.35 3.97 1l8yA27 LEU 34 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.49 1l8yA27 LEU 34 HB3 -0.01 0.00 0.09 -0.04 1.64 1.69 1l8yA27 LEU 34 HG -0.01 0.01 -0.05 -0.04 1.64 1.55 1l8yA27 LEU 34 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1l8yA27 LEU 34 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 1l8yA27 LYS 35 H -0.02 0.60 0.13 -0.55 8.42 8.58 1l8yA27 LYS 35 HA -0.03 0.03 0.49 -0.75 4.32 4.05 1l8yA27 LYS 35 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.86 1l8yA27 LYS 35 HB3 -0.00 0.02 0.16 -0.04 1.79 1.92 1l8yA27 LYS 35 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1l8yA27 LYS 35 HG3 0.00 0.11 0.27 -0.04 1.46 1.80 1l8yA27 LYS 35 HD2 -0.00 0.04 -0.62 -0.04 1.69 1.07 1l8yA27 LYS 35 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 1l8yA27 LYS 35 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 1l8yA27 LYS 35 HE3 0.04 -0.04 0.07 -0.04 2.99 3.02 1l8yA27 ALA 36 H -0.06 0.54 0.12 -0.55 8.40 8.45 1l8yA27 ALA 36 HA -0.02 -0.03 0.38 -0.75 4.34 3.92 1l8yA27 ALA 36 HB3 -0.35 -0.04 0.04 -0.04 1.41 1.02 1l8yA27 MET 37 H -0.25 0.38 -0.20 -0.55 8.47 7.85 1l8yA27 MET 37 HA 0.27 -0.04 0.27 -0.75 4.52 4.26 1l8yA27 MET 37 HB2 0.05 0.06 0.20 -0.04 2.15 2.42 1l8yA27 MET 37 HB3 0.10 0.15 0.07 -0.04 2.03 2.31 1l8yA27 MET 37 HG2 0.63 -0.05 0.01 -0.04 2.63 3.18 1l8yA27 MET 37 HG3 0.80 -0.06 -0.05 -0.04 2.56 3.21 1l8yA27 MET 37 HE3 0.35 -0.01 -0.10 -0.04 2.10 2.29 1l8yA27 GLU 38 H -0.03 0.21 -0.95 -0.55 8.60 7.28 1l8yA27 GLU 38 HA -0.19 -0.03 0.48 -0.75 4.29 3.80 1l8yA27 GLU 38 HB2 -0.07 0.25 0.31 -0.04 2.09 2.54 1l8yA27 GLU 38 HB3 -0.04 -0.07 0.29 -0.04 1.99 2.12 1l8yA27 GLU 38 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.20 1l8yA27 GLU 38 HG3 -0.18 -0.07 0.04 -0.04 2.34 2.09 1l8yA27 MET 39 H -0.01 0.63 0.21 -0.55 8.47 8.76 1l8yA27 MET 39 HA 0.02 -0.01 0.44 -0.75 4.52 4.21 1l8yA27 MET 39 HB2 0.01 0.09 0.18 -0.04 2.15 2.39 1l8yA27 MET 39 HB3 0.02 0.01 -0.01 -0.04 2.03 2.01 1l8yA27 MET 39 HG2 0.01 -0.03 0.06 -0.04 2.63 2.63 1l8yA27 MET 39 HG3 0.00 0.00 0.06 -0.04 2.56 2.59 1l8yA27 MET 39 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1l8yA27 THR 40 H 0.03 0.64 -0.02 -0.55 8.28 8.39 1l8yA27 THR 40 HA 0.04 -0.00 0.29 -0.75 4.39 3.96 1l8yA27 THR 40 HB 0.11 0.05 -0.05 -0.04 4.32 4.38 1l8yA27 THR 40 HG23 0.24 -0.02 -0.10 -0.04 1.22 1.30 1l8yA27 TRP 41 H -0.05 0.42 -0.52 -0.55 7.97 7.27 1l8yA27 TRP 41 HA -1.17 0.00 0.52 -0.75 4.62 3.21 1l8yA27 TRP 41 HB2 -3.53 -0.10 0.05 -0.04 3.23 -0.40 1l8yA27 TRP 41 HB3 -0.87 0.46 0.24 -0.04 3.23 3.02 1l8yA27 TRP 41 HD1 -0.34 0.09 -0.02 -0.04 7.22 6.91 1l8yA27 TRP 41 HE1 -0.21 -0.01 -0.05 -0.04 10.20 9.89 1l8yA27 TRP 41 HE3 -0.92 0.03 -0.04 -0.04 7.59 6.63 1l8yA27 TRP 41 HZ2 -0.13 0.03 -0.03 -0.04 7.44 7.27 1l8yA27 TRP 41 HZ3 0.08 -0.05 0.06 -0.04 7.13 7.17 1l8yA27 TRP 41 HH2 -0.05 -0.01 -0.04 -0.04 7.19 7.05 1l8yA27 ASN 42 H 0.18 0.56 0.07 -0.55 8.53 8.79 1l8yA27 ASN 42 HA -0.31 0.01 0.65 -0.75 4.76 4.36 1l8yA27 ASN 42 HB2 0.12 0.11 0.20 -0.04 2.88 3.26 1l8yA27 ASN 42 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 1l8yA27 ASN 42 HD21 0.13 0.12 -0.04 -0.04 7.03 7.20 1l8yA27 ASN 42 HD22 0.18 -0.05 -0.00 -0.04 7.74 7.83 1l8yA27 ASN 43 H -0.06 1.14 0.13 -0.55 8.53 9.20 1l8yA27 ASN 43 HA -0.06 0.02 0.41 -0.75 4.76 4.38 1l8yA27 ASN 43 HB2 -0.03 0.12 -0.06 -0.04 2.88 2.87 1l8yA27 ASN 43 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.71 1l8yA27 ASN 43 HD21 -0.00 -0.02 0.00 -0.04 7.03 6.96 1l8yA27 ASN 43 HD22 -0.02 0.01 0.06 -0.04 7.74 7.75 1l8yA27 MET 44 H -0.23 0.14 -0.91 -0.55 8.47 6.92 1l8yA27 MET 44 HA -0.11 0.19 0.85 -0.75 4.52 4.69 1l8yA27 MET 44 HB2 -0.11 0.08 0.04 -0.04 2.15 2.13 1l8yA27 MET 44 HB3 -0.32 0.09 0.14 -0.04 2.03 1.89 1l8yA27 MET 44 HG2 -0.13 -0.05 0.06 -0.04 2.63 2.46 1l8yA27 MET 44 HG3 -0.15 -0.11 0.21 -0.04 2.56 2.47 1l8yA27 MET 44 HE3 -0.04 0.01 0.09 -0.04 2.10 2.11 1l8yA27 GLU 45 H -0.27 0.37 -0.23 -0.55 8.60 7.92 1l8yA27 GLU 45 HA -0.27 0.11 0.39 -0.75 4.29 3.76 1l8yA27 GLU 45 HB2 -0.14 0.09 -0.41 -0.04 2.09 1.59 1l8yA27 GLU 45 HB3 -0.16 -0.07 0.26 -0.04 1.99 1.97 1l8yA27 GLU 45 HG2 -0.11 -0.03 0.11 -0.04 2.34 2.27 1l8yA27 GLU 45 HG3 -0.15 0.01 0.15 -0.04 2.34 2.31 1l8yA27 LYS 46 H -0.21 0.19 0.19 -0.55 8.42 8.04 1l8yA27 LYS 46 HA -0.32 -0.08 0.35 -0.75 4.32 3.51 1l8yA27 LYS 46 HB2 -0.15 0.02 0.17 -0.04 1.87 1.88 1l8yA27 LYS 46 HB3 -0.13 0.06 0.05 -0.04 1.79 1.73 1l8yA27 LYS 46 HG2 -0.12 0.05 -0.08 -0.04 1.46 1.27 1l8yA27 LYS 46 HG3 -0.15 -0.08 0.11 -0.04 1.46 1.30 1l8yA27 LYS 46 HD2 -0.08 0.01 0.04 -0.04 1.69 1.61 1l8yA27 LYS 46 HD3 -0.07 0.04 -0.00 -0.04 1.68 1.60 1l8yA27 LYS 46 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 1l8yA27 LYS 46 HE3 -0.08 -0.05 0.04 -0.04 2.99 2.86 1l8yA27 LYS 47 H -0.20 0.17 -0.51 -0.55 8.42 7.33 1l8yA27 LYS 47 HA -0.10 0.01 0.34 -0.75 4.32 3.82 1l8yA27 LYS 47 HB2 -0.12 0.14 0.15 -0.04 1.87 2.00 1l8yA27 LYS 47 HB3 -0.11 -0.02 0.07 -0.04 1.79 1.69 1l8yA27 LYS 47 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1l8yA27 LYS 47 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 1l8yA27 LYS 47 HD2 -0.05 0.04 0.05 -0.04 1.69 1.69 1l8yA27 LYS 47 HD3 -0.02 0.00 0.01 -0.04 1.68 1.64 1l8yA27 LYS 47 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1l8yA27 LYS 47 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 1l8yA27 GLU 48 H -0.34 0.28 -0.14 -0.55 8.60 7.85 1l8yA27 GLU 48 HA -0.08 0.07 0.48 -0.75 4.29 4.00 1l8yA27 GLU 48 HB2 -0.48 0.05 0.19 -0.04 2.09 1.81 1l8yA27 GLU 48 HB3 -1.32 -0.01 0.12 -0.04 1.99 0.74 1l8yA27 GLU 48 HG2 0.09 -0.04 -0.04 -0.04 2.34 2.31 1l8yA27 GLU 48 HG3 0.36 -0.02 0.01 -0.04 2.34 2.64 1l8yA27 LYS 49 H -1.23 0.46 0.04 -0.55 8.42 7.14 1l8yA27 LYS 49 HA -3.16 -0.01 0.32 -0.75 4.32 0.71 1l8yA27 LYS 49 HB2 -1.02 -0.14 0.00 -0.04 1.87 0.67 1l8yA27 LYS 49 HB3 -2.17 -0.03 -0.02 -0.04 1.79 -0.47 1l8yA27 LYS 49 HG2 -3.44 -0.03 -0.13 -0.04 1.46 -2.19 1l8yA27 LYS 49 HG3 -1.19 0.28 0.03 -0.04 1.46 0.54 1l8yA27 LYS 49 HD2 -0.59 -0.05 -0.05 -0.04 1.69 0.97 1l8yA27 LYS 49 HD3 -0.66 -0.03 -0.09 -0.04 1.68 0.86 1l8yA27 LYS 49 HE2 -0.50 -0.14 -0.16 -0.04 2.99 2.15 1l8yA27 LYS 49 HE3 -0.27 -0.02 -0.02 -0.04 2.99 2.63 1l8yA27 LEU 50 H -0.54 0.19 -0.05 -0.55 8.37 7.43 1l8yA27 LEU 50 HA -0.11 -0.04 0.39 -0.75 4.35 3.83 1l8yA27 LEU 50 HB2 -0.20 0.32 0.22 -0.04 1.64 1.94 1l8yA27 LEU 50 HB3 -0.08 0.02 -0.04 -0.04 1.64 1.50 1l8yA27 LEU 50 HG -0.09 0.02 0.05 -0.04 1.64 1.59 1l8yA27 LEU 50 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.92 1l8yA27 LEU 50 HD23 -0.14 -0.02 0.05 -0.04 0.89 0.74 1l8yA27 MET 51 H -0.12 0.41 -0.41 -0.55 8.47 7.79 1l8yA27 MET 51 HA 0.09 -0.03 0.53 -0.75 4.52 4.36 1l8yA27 MET 51 HB2 0.18 0.18 0.19 -0.04 2.15 2.66 1l8yA27 MET 51 HB3 0.15 -0.11 0.10 -0.04 2.03 2.14 1l8yA27 MET 51 HG2 -0.02 -0.08 0.08 -0.04 2.63 2.57 1l8yA27 MET 51 HG3 0.03 0.16 0.17 -0.04 2.56 2.88 1l8yA27 MET 51 HE3 0.03 -0.03 -0.03 -0.04 2.10 2.03 1l8yA27 TRP 52 H 0.26 0.74 -0.02 -0.55 7.97 8.40 1l8yA27 TRP 52 HA 0.25 0.03 0.46 -0.75 4.62 4.60 1l8yA27 TRP 52 HB2 0.46 0.15 0.19 -0.04 3.23 3.99 1l8yA27 TRP 52 HB3 0.37 -0.11 0.10 -0.04 3.23 3.54 1l8yA27 TRP 52 HD1 0.06 0.01 -0.02 -0.04 7.22 7.22 1l8yA27 TRP 52 HE1 -0.20 0.01 -0.03 -0.04 10.20 9.94 1l8yA27 TRP 52 HE3 0.22 -0.10 -0.10 -0.04 7.59 7.56 1l8yA27 TRP 52 HZ2 -1.62 0.03 -0.14 -0.04 7.44 5.67 1l8yA27 TRP 52 HZ3 -0.21 0.06 -0.02 -0.04 7.13 6.93 1l8yA27 TRP 52 HH2 -1.36 0.03 -0.00 -0.04 7.19 5.81 1l8yA27 ILE 53 H 0.34 0.48 -0.26 -0.55 8.25 8.26 1l8yA27 ILE 53 HA 0.26 -0.24 0.13 -0.75 4.18 3.57 1l8yA27 ILE 53 HB 0.14 0.29 0.23 -0.04 1.89 2.50 1l8yA27 ILE 53 HG12 0.28 -0.08 0.06 -0.04 1.49 1.71 1l8yA27 ILE 53 HG13 0.45 0.04 0.07 -0.04 1.21 1.73 1l8yA27 ILE 53 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1l8yA27 ILE 53 HD13 0.12 0.02 -0.06 -0.04 0.88 0.91 1l8yA27 LYS 54 H 0.13 0.49 0.02 -0.55 8.42 8.51 1l8yA27 LYS 54 HA 0.07 -0.03 0.36 -0.75 4.32 3.97 1l8yA27 LYS 54 HB2 0.07 0.13 0.19 -0.04 1.87 2.21 1l8yA27 LYS 54 HB3 0.08 0.10 0.01 -0.04 1.79 1.94 1l8yA27 LYS 54 HG2 0.04 0.04 0.02 -0.04 1.46 1.52 1l8yA27 LYS 54 HG3 0.04 -0.07 0.08 -0.04 1.46 1.48 1l8yA27 LYS 54 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 1l8yA27 LYS 54 HD3 0.05 -0.04 0.04 -0.04 1.68 1.69 1l8yA27 LYS 54 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1l8yA27 LYS 54 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 1l8yA27 LYS 55 H 0.16 0.43 -0.62 -0.55 8.42 7.83 1l8yA27 LYS 55 HA 0.06 0.08 0.48 -0.75 4.32 4.19 1l8yA27 LYS 55 HB2 0.16 0.23 0.19 -0.04 1.87 2.40 1l8yA27 LYS 55 HB3 0.11 0.01 0.19 -0.04 1.79 2.06 1l8yA27 LYS 55 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1l8yA27 LYS 55 HG3 0.03 -0.03 0.09 -0.04 1.46 1.51 1l8yA27 LYS 55 HD2 0.13 0.05 -0.00 -0.04 1.69 1.82 1l8yA27 LYS 55 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.67 1l8yA27 LYS 55 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 1l8yA27 LYS 55 HE3 0.09 0.02 -0.00 -0.04 2.99 3.05 1l8yA27 ALA 56 H 0.12 0.60 0.16 -0.55 8.40 8.73 1l8yA27 ALA 56 HA 0.01 0.16 0.72 -0.75 4.34 4.48 1l8yA27 ALA 56 HB3 0.07 0.09 0.28 -0.04 1.41 1.80 1l8yA27 ALA 57 H 0.08 0.68 -0.01 -0.55 8.40 8.60 1l8yA27 ALA 57 HA 0.05 0.03 0.54 -0.75 4.34 4.20 1l8yA27 ALA 57 HB3 0.07 0.05 -0.14 -0.04 1.41 1.34 1l8yA27 GLU 58 H 0.04 0.58 -0.22 -0.55 8.60 8.45 1l8yA27 GLU 58 HA 0.02 0.05 0.50 -0.75 4.29 4.11 1l8yA27 GLU 58 HB2 0.02 -0.07 0.17 -0.04 2.09 2.17 1l8yA27 GLU 58 HB3 0.02 0.27 0.32 -0.04 1.99 2.56 1l8yA27 GLU 58 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 1l8yA27 GLU 58 HG3 -0.00 0.01 -0.22 -0.04 2.34 2.09 1l8yA27 ASP 59 H 0.00 0.08 -0.58 -0.55 8.40 7.35 1l8yA27 ASP 59 HA -0.07 0.11 0.61 -0.75 4.63 4.52 1l8yA27 ASP 59 HB2 -0.04 0.16 0.35 -0.04 2.71 3.14 1l8yA27 ASP 59 HB3 -0.12 -0.06 0.07 -0.04 2.70 2.55 1l8yA27 GLN 60 H -0.00 0.19 -0.49 -0.55 8.47 7.62 1l8yA27 GLN 60 HA 0.02 -0.03 0.56 -0.75 4.36 4.16 1l8yA27 GLN 60 HB2 0.04 -0.02 0.17 -0.04 2.15 2.30 1l8yA27 GLN 60 HB3 0.04 0.17 0.14 -0.04 2.02 2.32 1l8yA27 GLN 60 HG2 0.08 -0.11 0.20 -0.04 2.40 2.53 1l8yA27 GLN 60 HG3 0.07 -0.02 -0.05 -0.04 2.39 2.35 1l8yA27 GLN 60 HE21 0.05 -0.05 -0.00 -0.04 6.97 6.92 1l8yA27 GLN 60 HE22 0.04 0.02 -0.04 -0.04 7.69 7.68 1l8yA27 LYS 61 H -0.01 0.22 -0.76 -0.55 8.42 7.31 1l8yA27 LYS 61 HA 0.03 0.08 0.46 -0.75 4.32 4.14 1l8yA27 LYS 61 HB2 0.00 0.26 0.11 -0.04 1.87 2.19 1l8yA27 LYS 61 HB3 0.01 0.01 -0.06 -0.04 1.79 1.70 1l8yA27 LYS 61 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1l8yA27 LYS 61 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 1l8yA27 LYS 61 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 1l8yA27 LYS 61 HD3 0.01 0.08 0.08 -0.04 1.68 1.81 1l8yA27 LYS 61 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1l8yA27 LYS 61 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1l8yA27 ARG 62 H -0.03 0.21 -0.18 -0.55 8.46 7.91 1l8yA27 ARG 62 HA 0.03 0.11 0.42 -0.75 4.34 4.14 1l8yA27 ARG 62 HB2 -0.06 0.04 0.15 -0.04 1.90 2.00 1l8yA27 ARG 62 HB3 -0.11 -0.04 0.15 -0.04 1.80 1.76 1l8yA27 ARG 62 HG2 0.01 0.01 -0.02 -0.04 1.67 1.62 1l8yA27 ARG 62 HG3 0.04 -0.00 -0.01 -0.04 1.67 1.66 1l8yA27 ARG 62 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1l8yA27 ARG 62 HD3 -0.02 0.01 0.02 -0.04 3.22 3.19 1l8yA27 TYR 63 H 0.01 0.27 -0.03 -0.55 8.29 7.99 1l8yA27 TYR 63 HA 0.01 0.03 0.31 -0.75 4.56 4.15 1l8yA27 TYR 63 HB2 0.01 -0.02 0.11 -0.04 3.06 3.12 1l8yA27 TYR 63 HB3 0.01 0.34 -0.46 -0.04 2.98 2.83 1l8yA27 TYR 63 HD2 0.01 -0.09 -0.10 -0.04 7.15 6.92 1l8yA27 TYR 63 HE2 0.00 0.03 -0.10 -0.04 6.85 6.74 1l8yA27 GLU 64 H 0.15 0.25 -0.12 -0.55 8.60 8.33 1l8yA27 GLU 64 HA 0.07 0.01 0.40 -0.75 4.29 4.02 1l8yA27 GLU 64 HB2 0.07 0.11 0.23 -0.04 2.09 2.46 1l8yA27 GLU 64 HB3 0.05 0.03 0.15 -0.04 1.99 2.18 1l8yA27 GLU 64 HG2 0.04 -0.05 -0.11 -0.04 2.34 2.18 1l8yA27 GLU 64 HG3 0.04 -0.03 0.07 -0.04 2.34 2.38 1l8yA27 ARG 65 H 0.06 0.39 -0.38 -0.55 8.46 7.97 1l8yA27 ARG 65 HA 0.03 -0.03 0.43 -0.75 4.34 4.01 1l8yA27 ARG 65 HB2 0.04 0.35 0.24 -0.04 1.90 2.48 1l8yA27 ARG 65 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.74 1l8yA27 ARG 65 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 1l8yA27 ARG 65 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 1l8yA27 ARG 65 HD2 0.03 -0.13 -0.10 -0.04 3.22 2.98 1l8yA27 ARG 65 HD3 0.03 0.27 0.15 -0.04 3.22 3.63 1l8yA27 GLU 66 H 0.08 0.67 -0.05 -0.55 8.60 8.75 1l8yA27 GLU 66 HA 0.04 -0.02 0.41 -0.75 4.29 3.96 1l8yA27 GLU 66 HB2 0.14 0.12 0.26 -0.04 2.09 2.56 1l8yA27 GLU 66 HB3 0.05 -0.13 0.06 -0.04 1.99 1.93 1l8yA27 GLU 66 HG2 0.05 -0.00 0.09 -0.04 2.34 2.44 1l8yA27 GLU 66 HG3 0.10 -0.02 -0.04 -0.04 2.34 2.34 1l8yA27 LEU 67 H 0.03 0.52 -0.22 -0.55 8.37 8.16 1l8yA27 LEU 67 HA 0.00 0.18 0.93 -0.75 4.35 4.71 1l8yA27 LEU 67 HB2 -0.01 -0.25 0.10 -0.04 1.64 1.45 1l8yA27 LEU 67 HB3 -0.02 -0.22 0.06 -0.04 1.64 1.42 1l8yA27 LEU 67 HG 0.02 0.08 0.24 -0.04 1.64 1.94 1l8yA27 LEU 67 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1l8yA27 LEU 67 HD23 -0.01 -0.06 -0.10 -0.04 0.89 0.67 1l8yA27 SER 68 H 0.02 0.59 0.27 -0.55 8.46 8.79 1l8yA27 SER 68 HA 0.01 -0.03 0.40 -0.75 4.49 4.12 1l8yA27 SER 68 HB2 0.02 -0.03 0.19 -0.04 3.95 4.09 1l8yA27 SER 68 HB3 0.02 0.08 0.03 -0.04 3.93 4.02 1l8yA27 GLU 69 H 0.02 0.41 -0.69 -0.55 8.60 7.80 1l8yA27 GLU 69 HA 0.01 -0.07 0.35 -0.75 4.29 3.83 1l8yA27 GLU 69 HB2 0.01 -0.11 0.04 -0.04 2.09 1.99 1l8yA27 GLU 69 HB3 0.02 0.10 0.12 -0.04 1.99 2.18 1l8yA27 GLU 69 HG2 0.02 0.01 -0.44 -0.04 2.34 1.88 1l8yA27 GLU 69 HG3 0.01 -0.09 -0.09 -0.04 2.34 2.12 1l8yA27 MET 70 H 0.01 0.58 -0.41 -0.55 8.47 8.11 1l8yA27 MET 70 HA 0.01 0.10 0.71 -0.75 4.52 4.58 1l8yA27 MET 70 HB2 0.00 0.12 0.12 -0.04 2.15 2.35 1l8yA27 MET 70 HB3 0.00 -0.04 0.06 -0.04 2.03 2.01 1l8yA27 MET 70 HG2 0.00 -0.01 -0.04 -0.04 2.63 2.55 1l8yA27 MET 70 HG3 0.00 0.05 0.06 -0.04 2.56 2.62 1l8yA27 MET 70 HE3 0.00 -0.00 0.04 -0.04 2.10 2.09 1l8yA27 ARG 71 H 0.01 0.35 -0.11 -0.55 8.46 8.15 1l8yA27 ARG 71 HA 0.00 0.12 0.65 -0.75 4.34 4.36 1l8yA27 ARG 71 HB2 0.01 -0.06 0.07 -0.04 1.90 1.87 1l8yA27 ARG 71 HB3 0.01 0.01 0.08 -0.04 1.80 1.85 1l8yA27 ARG 71 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 1l8yA27 ARG 71 HG3 0.01 0.00 0.12 -0.04 1.67 1.75 1l8yA27 ARG 71 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 1l8yA27 ARG 71 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 1l8yA27 ALA 72 H 0.01 0.19 -0.77 -0.55 8.40 7.27 1l8yA27 ALA 72 HA 0.01 0.07 0.22 -0.75 4.34 3.88 1l8yA27 ALA 72 HB3 0.01 -0.06 -0.18 -0.04 1.41 1.13 1l8yA27 PRO 73 HA 0.01 0.08 0.31 -0.51 4.44 4.33 1l8yA27 PRO 73 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 1l8yA27 PRO 73 HB3 0.02 -0.02 -0.02 -0.04 2.02 1.96 1l8yA27 PRO 73 HG2 0.01 0.01 -0.11 -0.04 2.03 1.91 1l8yA27 PRO 73 HG3 0.02 -0.03 -0.45 -0.04 2.03 1.53 1l8yA27 PRO 73 HD2 0.01 0.08 0.09 -0.04 3.68 3.82 1l8yA27 PRO 73 HD3 0.01 0.30 -0.03 -0.04 3.65 3.89 1l8yA27 PRO 74 HA 0.01 0.16 0.57 -0.51 4.44 4.67 1l8yA27 PRO 74 HB2 0.01 0.02 0.15 -0.04 2.28 2.42 1l8yA27 PRO 74 HB3 0.01 0.02 0.03 -0.04 2.02 2.05 1l8yA27 PRO 74 HG2 0.01 0.04 -0.11 -0.04 2.03 1.93 1l8yA27 PRO 74 HG3 0.01 0.04 0.00 -0.04 2.03 2.04 1l8yA27 PRO 74 HD2 0.01 0.05 -0.20 -0.04 3.68 3.49 1l8yA27 PRO 74 HD3 0.01 0.12 0.08 -0.04 3.65 3.82 1l8yA27 ALA 75 H 0.01 0.47 -0.86 -0.55 8.40 7.47 1l8yA27 ALA 75 HA 0.01 0.08 0.57 -0.75 4.34 4.24 1l8yA27 ALA 75 HB3 0.01 0.00 0.01 -0.04 1.41 1.39 1l8yA27 ALA 76 H 0.01 0.21 -0.04 -0.55 8.40 8.03 1l8yA27 ALA 76 HA 0.01 0.18 0.52 -0.75 4.34 4.29 1l8yA27 ALA 76 HB3 0.01 0.04 0.19 -0.04 1.41 1.61 1l8yA27 THR 77 H 0.00 0.73 0.33 -0.55 8.28 8.80 1l8yA27 THR 77 HA 0.00 0.08 0.36 -0.75 4.39 4.08 1l8yA27 THR 77 HB 0.00 0.06 0.31 -0.04 4.32 4.65 1l8yA27 THR 77 HG23 0.00 -0.02 0.09 -0.04 1.22 1.25 1l8yA27 ASN 78 H 0.00 0.23 -0.14 -0.55 8.53 8.07 1l8yA27 ASN 78 HA 0.00 0.08 0.20 -0.75 4.76 4.30 1l8yA27 ASN 78 HB2 0.00 -0.06 -0.36 -0.04 2.88 2.42 1l8yA27 ASN 78 HB3 0.00 0.04 0.12 -0.04 2.79 2.92 1l8yA27 ASN 78 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 1l8yA27 ASN 78 HD22 0.00 0.00 -0.02 -0.04 7.74 7.68 1l8yA27 SER 79 H 0.01 -0.04 -1.07 -0.55 8.46 6.80 1l8yA27 SER 79 HA 0.01 0.07 0.16 -0.75 4.49 3.97 1l8yA27 SER 79 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1l8yA27 SER 79 HB3 0.01 -0.06 -0.30 -0.04 3.93 3.54 1l8yA27 SER 80 H 0.01 0.20 -0.28 -0.55 8.46 7.84 1l8yA27 SER 80 HA 0.01 -0.02 0.38 -0.75 4.49 4.10 1l8yA27 SER 80 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 1l8yA27 SER 80 HB3 0.00 0.12 0.23 -0.04 3.93 4.25 1l8yA27 LYS 81 H 0.00 0.36 0.15 -0.55 8.42 8.38 1l8yA27 LYS 81 HA 0.00 0.06 0.42 -0.75 4.32 4.06 1l8yA27 LYS 81 HB2 0.00 0.15 0.22 -0.04 1.87 2.20 1l8yA27 LYS 81 HB3 0.00 -0.12 0.14 -0.04 1.79 1.77 1l8yA27 LYS 81 HG2 0.00 0.09 -0.12 -0.04 1.46 1.40 1l8yA27 LYS 81 HG3 0.00 0.08 -0.39 -0.04 1.46 1.11 1l8yA27 LYS 81 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1l8yA27 LYS 81 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1l8yA27 LYS 81 HE2 0.01 0.04 -0.10 -0.04 2.99 2.90 1l8yA27 LYS 81 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1l8yA27 LYS 82 H 0.00 0.14 0.08 -0.55 8.42 8.09 1l8yA27 LYS 82 HA 0.00 0.15 0.57 -0.75 4.32 4.29 1l8yA27 LYS 82 HB2 0.00 -0.01 0.18 -0.04 1.87 2.01 1l8yA27 LYS 82 HB3 0.00 -0.01 0.23 -0.04 1.79 1.97 1l8yA27 LYS 82 HG2 0.00 0.04 -0.05 -0.04 1.46 1.41 1l8yA27 LYS 82 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1l8yA27 LYS 82 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1l8yA27 LYS 82 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1l8yA27 LYS 82 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1l8yA27 LYS 82 HE3 0.00 0.02 -0.04 -0.04 2.99 2.94 1l8yA27 LEU 83 H 0.00 0.68 -0.41 -0.55 8.37 8.10 1l8yA27 LEU 83 HA 0.00 0.05 0.75 -0.75 4.35 4.40 1l8yA27 LEU 83 HB2 0.00 0.01 -0.27 -0.04 1.64 1.34 1l8yA27 LEU 83 HB3 0.00 0.08 0.01 -0.04 1.64 1.69 1l8yA27 LEU 83 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 1l8yA27 LEU 83 HD13 0.00 -0.04 -0.12 -0.04 0.93 0.73 1l8yA27 LEU 83 HD23 0.00 0.05 0.07 -0.04 0.89 0.97 1l8yA27 GLU 84 H 0.00 0.21 0.01 -0.55 8.60 8.27 1l8yA27 GLU 84 HA 0.00 0.30 0.75 -0.75 4.29 4.59 1l8yA27 GLU 84 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 1l8yA27 GLU 84 HB3 0.00 0.01 0.05 -0.04 1.99 2.00 1l8yA27 GLU 84 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.24 1l8yA27 GLU 84 HG3 0.00 0.16 -0.11 -0.04 2.34 2.36