============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 8 1.000 98.551 26.366 28.866 -99.200 -91.000 TRP 18 1.040 86.571 23.342 36.761 -99.200 -91.000 TRP6 18 1.020 87.209 25.602 36.610 -99.200 -91.000 TYR 21 0.840 88.981 28.283 41.594 -99.200 -91.000 TYR 44 0.840 104.337 34.759 39.145 -99.200 -91.000 HIS 53 0.900 88.952 26.180 31.990 -99.200 -91.000 PHE 60 1.000 82.480 24.620 23.353 -99.200 -91.000 TYR 63 0.840 75.279 24.491 21.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hoyJ1 MET 1 HA 0.13 -0.02 0.20 -0.75 4.52 4.07 3hoyJ1 MET 1 HB2 0.05 -0.06 0.17 -0.04 2.15 2.26 3hoyJ1 MET 1 HB3 0.04 0.12 0.20 -0.04 2.03 2.36 3hoyJ1 MET 1 HG2 0.07 0.01 0.09 -0.04 2.63 2.77 3hoyJ1 MET 1 HG3 0.03 0.07 0.14 -0.04 2.56 2.76 3hoyJ1 MET 1 HE3 0.31 0.00 0.03 -0.04 2.10 2.40 3hoyJ1 ILE 2 H 0.01 -0.03 0.05 -0.55 8.25 7.73 3hoyJ1 ILE 2 HA -0.09 -0.08 0.38 -0.75 4.18 3.65 3hoyJ1 ILE 2 HB -0.05 0.07 -0.31 -0.04 1.89 1.56 3hoyJ1 ILE 2 HG12 0.03 -0.08 -0.01 -0.04 1.49 1.40 3hoyJ1 ILE 2 HG13 0.01 0.03 -0.04 -0.04 1.21 1.16 3hoyJ1 ILE 2 HG23 -0.08 -0.01 -0.20 -0.04 0.93 0.60 3hoyJ1 ILE 2 HD13 -0.00 0.00 0.05 -0.04 0.88 0.89 3hoyJ1 VAL 3 H -0.20 0.04 0.10 -0.55 8.24 7.63 3hoyJ1 VAL 3 HA -0.68 0.16 0.43 -0.75 4.13 3.28 3hoyJ1 VAL 3 HB -0.09 -0.01 0.09 -0.04 2.12 2.07 3hoyJ1 VAL 3 HG13 -0.02 0.03 -0.22 -0.04 0.97 0.72 3hoyJ1 VAL 3 HG23 -0.50 -0.03 0.04 -0.04 0.95 0.42 3hoyJ1 PRO 4 HA -0.16 0.02 0.40 -0.51 4.44 4.19 3hoyJ1 PRO 4 HB2 -0.33 -0.10 -0.02 -0.04 2.28 1.79 3hoyJ1 PRO 4 HB3 -0.40 0.10 0.03 -0.04 2.02 1.70 3hoyJ1 PRO 4 HG2 -0.39 0.00 0.07 -0.04 2.03 1.67 3hoyJ1 PRO 4 HG3 -0.28 0.08 0.09 -0.04 2.03 1.87 3hoyJ1 PRO 4 HD2 -0.50 0.03 0.17 -0.04 3.68 3.34 3hoyJ1 PRO 4 HD3 -0.78 0.48 0.30 -0.04 3.65 3.61 3hoyJ1 VAL 5 H -0.07 0.13 0.22 -0.55 8.24 7.97 3hoyJ1 VAL 5 HA -0.04 -0.18 0.53 -0.75 4.13 3.69 3hoyJ1 VAL 5 HB -0.02 0.06 0.10 -0.04 2.12 2.22 3hoyJ1 VAL 5 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 3hoyJ1 VAL 5 HG23 -0.02 0.02 0.12 -0.04 0.95 1.03 3hoyJ1 ARG 6 H -0.04 -0.58 0.29 -0.55 8.46 7.58 3hoyJ1 ARG 6 HA -0.05 0.07 0.37 -0.75 4.34 3.98 3hoyJ1 ARG 6 HB2 -0.01 0.13 -0.23 -0.04 1.90 1.74 3hoyJ1 ARG 6 HB3 -0.02 0.24 -0.16 -0.04 1.80 1.82 3hoyJ1 ARG 6 HG2 -0.01 -0.19 0.02 -0.04 1.67 1.44 3hoyJ1 ARG 6 HG3 -0.01 -0.10 -0.42 -0.04 1.67 1.10 3hoyJ1 ARG 6 HD2 -0.00 -0.06 -0.03 -0.04 3.22 3.09 3hoyJ1 ARG 6 HD3 0.00 0.04 -0.09 -0.04 3.22 3.12 3hoyJ1 CYS 7 H -0.06 0.46 -0.09 -0.55 8.50 8.26 3hoyJ1 CYS 7 HA -0.27 0.12 0.44 -0.75 4.58 4.11 3hoyJ1 CYS 7 HB2 -0.10 0.10 0.01 -0.04 2.97 2.93 3hoyJ1 CYS 7 HB3 -0.06 -0.01 0.07 -0.04 2.97 2.93 3hoyJ1 PHE 8 H -0.46 0.17 0.10 -0.55 8.34 7.60 3hoyJ1 PHE 8 HA -0.02 0.13 0.26 -0.75 4.62 4.23 3hoyJ1 PHE 8 HB2 -0.02 -0.20 0.17 -0.04 3.15 3.06 3hoyJ1 PHE 8 HB3 -0.02 0.06 0.02 -0.04 3.06 3.08 3hoyJ1 PHE 8 HD2 -0.02 -0.00 0.03 -0.04 7.28 7.24 3hoyJ1 PHE 8 HE2 -0.04 0.02 0.02 -0.04 7.38 7.34 3hoyJ1 PHE 8 HZ -0.06 0.03 0.03 -0.04 7.32 7.28 3hoyJ1 SER 9 H 0.16 0.04 -0.08 -0.55 8.46 8.04 3hoyJ1 SER 9 HA 0.06 0.11 0.27 -0.75 4.49 4.17 3hoyJ1 SER 9 HB2 0.00 -0.17 0.03 -0.04 3.95 3.76 3hoyJ1 SER 9 HB3 -0.00 0.04 -0.03 -0.04 3.93 3.90 3hoyJ1 CYS 10 H -0.01 -0.09 -0.18 -0.55 8.50 7.67 3hoyJ1 CYS 10 HA -0.01 0.31 1.05 -0.75 4.58 5.18 3hoyJ1 CYS 10 HB2 -0.03 0.06 0.06 -0.04 2.97 3.01 3hoyJ1 CYS 10 HB3 -0.05 -0.05 -0.00 -0.04 2.97 2.83 3hoyJ1 GLY 11 H -0.01 0.05 0.00 -0.55 8.43 7.92 3hoyJ1 GLY 11 HA2 0.00 0.15 0.24 -0.51 4.01 3.90 3hoyJ1 GLY 11 HA3 -0.00 0.25 0.98 -0.51 4.01 4.73 3hoyJ1 LYS 12 H -0.02 0.02 -0.02 -0.55 8.42 7.85 3hoyJ1 LYS 12 HA -0.01 0.05 0.41 -0.75 4.32 4.01 3hoyJ1 LYS 12 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 3hoyJ1 LYS 12 HB3 -0.02 -0.13 0.13 -0.04 1.79 1.72 3hoyJ1 LYS 12 HG2 -0.01 0.08 -0.15 -0.04 1.46 1.33 3hoyJ1 LYS 12 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 3hoyJ1 LYS 12 HD2 -0.01 -0.08 -0.00 -0.04 1.69 1.56 3hoyJ1 LYS 12 HD3 0.00 0.08 -0.02 -0.04 1.68 1.70 3hoyJ1 LYS 12 HE2 -0.01 -0.06 0.05 -0.04 2.99 2.93 3hoyJ1 LYS 12 HE3 -0.00 0.06 0.05 -0.04 2.99 3.05 3hoyJ1 VAL 13 H -0.01 0.11 0.25 -0.55 8.24 8.04 3hoyJ1 VAL 13 HA -0.02 0.02 0.54 -0.75 4.13 3.92 3hoyJ1 VAL 13 HB 0.00 0.05 0.12 -0.04 2.12 2.24 3hoyJ1 VAL 13 HG13 -0.00 -0.05 0.18 -0.04 0.97 1.06 3hoyJ1 VAL 13 HG23 -0.00 0.05 0.14 -0.04 0.95 1.09 3hoyJ1 VAL 14 H -0.02 -0.38 0.42 -0.55 8.24 7.70 3hoyJ1 VAL 14 HA 0.01 0.15 0.63 -0.75 4.13 4.16 3hoyJ1 VAL 14 HB -0.07 0.22 -0.17 -0.04 2.12 2.06 3hoyJ1 VAL 14 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.92 3hoyJ1 VAL 14 HG23 -0.04 0.04 -0.31 -0.04 0.95 0.60 3hoyJ1 GLY 15 H -0.01 -0.32 0.31 -0.55 8.43 7.86 3hoyJ1 GLY 15 HA2 -0.01 0.27 0.16 -0.51 4.01 3.93 3hoyJ1 GLY 15 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 3hoyJ1 ASP 16 H 0.04 -0.01 -0.24 -0.55 8.40 7.64 3hoyJ1 ASP 16 HA 0.08 0.19 0.68 -0.75 4.63 4.83 3hoyJ1 ASP 16 HB2 0.05 0.05 -0.05 -0.04 2.71 2.71 3hoyJ1 ASP 16 HB3 0.04 0.06 0.04 -0.04 2.70 2.80 3hoyJ1 LYS 17 H 0.07 0.07 -0.11 -0.55 8.42 7.90 3hoyJ1 LYS 17 HA 0.08 -0.02 0.23 -0.75 4.32 3.86 3hoyJ1 LYS 17 HB2 0.08 0.10 0.03 -0.04 1.87 2.05 3hoyJ1 LYS 17 HB3 0.10 -0.01 0.07 -0.04 1.79 1.91 3hoyJ1 LYS 17 HG2 0.05 0.14 0.08 -0.04 1.46 1.69 3hoyJ1 LYS 17 HG3 0.05 -0.02 0.10 -0.04 1.46 1.54 3hoyJ1 LYS 17 HD2 0.04 -0.16 0.02 -0.04 1.69 1.55 3hoyJ1 LYS 17 HD3 0.04 -0.05 0.02 -0.04 1.68 1.64 3hoyJ1 LYS 17 HE2 0.02 0.06 0.03 -0.04 2.99 3.06 3hoyJ1 LYS 17 HE3 0.02 0.12 0.06 -0.04 2.99 3.16 3hoyJ1 TRP 18 H 0.29 0.22 -0.81 -0.55 7.97 7.12 3hoyJ1 TRP 18 HA 0.07 0.06 0.26 -0.75 4.62 4.25 3hoyJ1 TRP 18 HB2 0.05 0.06 0.04 -0.04 3.23 3.35 3hoyJ1 TRP 18 HB3 0.05 -0.02 0.14 -0.04 3.23 3.36 3hoyJ1 TRP 18 HD1 0.04 -0.01 -0.08 -0.04 7.22 7.13 3hoyJ1 TRP 18 HE1 0.00 0.01 -0.04 -0.04 10.20 10.13 3hoyJ1 TRP 18 HE3 -0.01 -0.02 -0.03 -0.04 7.59 7.48 3hoyJ1 TRP 18 HZ2 -0.11 -0.02 -0.02 -0.04 7.44 7.25 3hoyJ1 TRP 18 HZ3 -0.15 0.23 0.01 -0.04 7.13 7.18 3hoyJ1 TRP 18 HH2 -0.12 0.13 -0.03 -0.04 7.19 7.13 3hoyJ1 GLU 19 H 0.21 0.26 0.06 -0.55 8.60 8.59 3hoyJ1 GLU 19 HA -0.16 0.06 0.38 -0.75 4.29 3.82 3hoyJ1 GLU 19 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 3hoyJ1 GLU 19 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 3hoyJ1 GLU 19 HG2 0.15 0.02 0.05 -0.04 2.34 2.52 3hoyJ1 GLU 19 HG3 0.22 -0.01 0.13 -0.04 2.34 2.64 3hoyJ1 SER 20 H 0.03 0.14 -0.30 -0.55 8.46 7.78 3hoyJ1 SER 20 HA -0.03 0.01 0.31 -0.75 4.49 4.02 3hoyJ1 SER 20 HB2 0.04 0.07 0.11 -0.04 3.95 4.13 3hoyJ1 SER 20 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 3hoyJ1 TYR 21 H 0.07 0.69 -0.05 -0.55 8.29 8.45 3hoyJ1 TYR 21 HA -0.12 -0.06 0.27 -0.75 4.56 3.90 3hoyJ1 TYR 21 HB2 -0.06 -0.04 0.06 -0.04 3.06 2.98 3hoyJ1 TYR 21 HB3 -0.26 0.17 0.15 -0.04 2.98 3.00 3hoyJ1 TYR 21 HD2 -0.41 0.01 -0.20 -0.04 7.15 6.52 3hoyJ1 TYR 21 HE2 -0.12 -0.01 -0.11 -0.04 6.85 6.58 3hoyJ1 LEU 22 H -0.39 0.72 -0.12 -0.55 8.37 8.03 3hoyJ1 LEU 22 HA -0.49 0.01 0.41 -0.75 4.35 3.53 3hoyJ1 LEU 22 HB2 -0.98 0.10 0.09 -0.04 1.64 0.81 3hoyJ1 LEU 22 HB3 -0.36 0.01 0.03 -0.04 1.64 1.28 3hoyJ1 LEU 22 HG -0.23 -0.04 0.10 -0.04 1.64 1.43 3hoyJ1 LEU 22 HD13 -0.41 0.00 0.03 -0.04 0.93 0.51 3hoyJ1 LEU 22 HD23 -0.20 -0.01 -0.01 -0.04 0.89 0.63 3hoyJ1 ASN 23 H -0.21 0.67 -0.41 -0.55 8.53 8.04 3hoyJ1 ASN 23 HA -0.14 0.05 0.84 -0.75 4.76 4.75 3hoyJ1 ASN 23 HB2 -0.10 0.25 0.18 -0.04 2.88 3.17 3hoyJ1 ASN 23 HB3 -0.09 -0.06 0.07 -0.04 2.79 2.68 3hoyJ1 ASN 23 HD21 -0.05 0.01 0.00 -0.04 7.03 6.96 3hoyJ1 ASN 23 HD22 -0.06 -0.03 -0.04 -0.04 7.74 7.57 3hoyJ1 LEU 24 H -0.15 0.57 0.13 -0.55 8.37 8.37 3hoyJ1 LEU 24 HA -0.10 -0.05 0.31 -0.75 4.35 3.76 3hoyJ1 LEU 24 HB2 -0.17 0.02 -0.08 -0.04 1.64 1.37 3hoyJ1 LEU 24 HB3 -0.09 -0.02 0.09 -0.04 1.64 1.58 3hoyJ1 LEU 24 HG -0.10 0.10 -0.17 -0.04 1.64 1.43 3hoyJ1 LEU 24 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.81 3hoyJ1 LEU 24 HD23 -0.06 -0.04 -0.00 -0.04 0.89 0.75 3hoyJ1 LEU 25 H -0.24 -0.09 -1.76 -0.55 8.37 5.74 3hoyJ1 LEU 25 HA -0.20 0.18 0.83 -0.75 4.35 4.40 3hoyJ1 LEU 25 HB2 -0.33 0.13 0.00 -0.04 1.64 1.40 3hoyJ1 LEU 25 HB3 -0.22 -0.02 -0.07 -0.04 1.64 1.29 3hoyJ1 LEU 25 HG -0.86 0.27 -0.12 -0.04 1.64 0.89 3hoyJ1 LEU 25 HD13 -0.37 -0.03 -0.05 -0.04 0.93 0.44 3hoyJ1 LEU 25 HD23 -0.28 -0.03 -0.18 -0.04 0.89 0.36 3hoyJ1 GLN 26 H -0.15 0.34 0.18 -0.55 8.47 8.29 3hoyJ1 GLN 26 HA -0.08 0.12 0.60 -0.75 4.36 4.25 3hoyJ1 GLN 26 HB2 -0.10 0.07 0.22 -0.04 2.15 2.30 3hoyJ1 GLN 26 HB3 -0.07 -0.02 0.05 -0.04 2.02 1.94 3hoyJ1 GLN 26 HG2 -0.06 0.02 0.12 -0.04 2.40 2.44 3hoyJ1 GLN 26 HG3 -0.06 -0.02 0.06 -0.04 2.39 2.34 3hoyJ1 GLN 26 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.91 3hoyJ1 GLN 26 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 3hoyJ1 GLU 27 H -0.09 0.33 0.02 -0.55 8.60 8.31 3hoyJ1 GLU 27 HA -0.05 0.17 0.72 -0.75 4.29 4.38 3hoyJ1 GLU 27 HB2 -0.06 -0.01 0.18 -0.04 2.09 2.15 3hoyJ1 GLU 27 HB3 -0.04 0.01 0.07 -0.04 1.99 1.98 3hoyJ1 GLU 27 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 3hoyJ1 GLU 27 HG3 -0.06 -0.01 0.06 -0.04 2.34 2.29 3hoyJ1 ASP 28 H -0.06 0.11 -0.01 -0.55 8.40 7.89 3hoyJ1 ASP 28 HA -0.04 0.03 0.22 -0.75 4.63 4.08 3hoyJ1 ASP 28 HB2 -0.07 0.00 0.01 -0.04 2.71 2.61 3hoyJ1 ASP 28 HB3 -0.05 0.01 0.10 -0.04 2.70 2.72 3hoyJ1 GLU 29 H -0.07 -0.02 -1.85 -0.55 8.60 6.11 3hoyJ1 GLU 29 HA -0.07 0.37 0.24 -0.75 4.29 4.08 3hoyJ1 GLU 29 HB2 -0.04 -0.06 -0.15 -0.04 2.09 1.80 3hoyJ1 GLU 29 HB3 -0.04 -0.12 0.19 -0.04 1.99 1.98 3hoyJ1 GLU 29 HG2 -0.05 -0.01 0.08 -0.04 2.34 2.31 3hoyJ1 GLU 29 HG3 -0.05 0.41 0.06 -0.04 2.34 2.73 3hoyJ1 LEU 30 H -0.09 0.46 -0.00 -0.55 8.37 8.19 3hoyJ1 LEU 30 HA -0.04 0.13 0.83 -0.75 4.35 4.52 3hoyJ1 LEU 30 HB2 -0.09 0.07 -0.00 -0.04 1.64 1.58 3hoyJ1 LEU 30 HB3 -0.05 -0.20 0.15 -0.04 1.64 1.51 3hoyJ1 LEU 30 HG -0.04 0.03 -0.02 -0.04 1.64 1.58 3hoyJ1 LEU 30 HD13 -0.06 0.04 -0.18 -0.04 0.93 0.68 3hoyJ1 LEU 30 HD23 -0.04 -0.04 -0.03 -0.04 0.89 0.74 3hoyJ1 ASP 31 H -0.03 0.09 0.17 -0.55 8.40 8.07 3hoyJ1 ASP 31 HA -0.04 0.24 0.80 -0.75 4.63 4.87 3hoyJ1 ASP 31 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 3hoyJ1 ASP 31 HB3 -0.02 0.12 0.05 -0.04 2.70 2.81 3hoyJ1 GLU 32 H -0.02 0.23 0.12 -0.55 8.60 8.38 3hoyJ1 GLU 32 HA -0.01 0.08 0.28 -0.75 4.29 3.89 3hoyJ1 GLU 32 HB2 0.07 -0.09 0.14 -0.04 2.09 2.17 3hoyJ1 GLU 32 HB3 0.21 0.06 0.00 -0.04 1.99 2.22 3hoyJ1 GLU 32 HG2 0.13 0.10 0.04 -0.04 2.34 2.57 3hoyJ1 GLU 32 HG3 -0.01 0.05 0.06 -0.04 2.34 2.39 3hoyJ1 GLY 33 H 0.04 0.12 -0.10 -0.55 8.43 7.94 3hoyJ1 GLY 33 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 3hoyJ1 GLY 33 HA3 0.03 0.03 0.26 -0.51 4.01 3.82 3hoyJ1 THR 34 H 0.01 0.24 -0.41 -0.55 8.28 7.57 3hoyJ1 THR 34 HA 0.02 0.07 0.58 -0.75 4.39 4.31 3hoyJ1 THR 34 HB -0.00 0.00 -0.00 -0.04 4.32 4.28 3hoyJ1 THR 34 HG23 0.00 -0.01 -0.00 -0.04 1.22 1.17 3hoyJ1 ALA 35 H -0.02 0.45 0.03 -0.55 8.40 8.32 3hoyJ1 ALA 35 HA -0.03 -0.02 0.28 -0.75 4.34 3.83 3hoyJ1 ALA 35 HB3 -0.13 0.02 -0.06 -0.04 1.41 1.20 3hoyJ1 LEU 36 H 0.15 0.49 -0.31 -0.55 8.37 8.16 3hoyJ1 LEU 36 HA 0.15 -0.04 0.30 -0.75 4.35 4.01 3hoyJ1 LEU 36 HB2 0.08 0.09 0.07 -0.04 1.64 1.85 3hoyJ1 LEU 36 HB3 0.06 -0.01 0.00 -0.04 1.64 1.65 3hoyJ1 LEU 36 HG 0.22 0.13 -0.14 -0.04 1.64 1.82 3hoyJ1 LEU 36 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 3hoyJ1 LEU 36 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3hoyJ1 SER 37 H 0.05 0.31 -0.05 -0.55 8.46 8.22 3hoyJ1 SER 37 HA 0.03 -0.01 0.21 -0.75 4.49 3.96 3hoyJ1 SER 37 HB2 0.02 0.13 0.22 -0.04 3.95 4.28 3hoyJ1 SER 37 HB3 0.02 -0.09 -0.01 -0.04 3.93 3.81 3hoyJ1 ARG 38 H 0.03 0.57 -0.38 -0.55 8.46 8.12 3hoyJ1 ARG 38 HA 0.01 -0.02 0.41 -0.75 4.34 3.98 3hoyJ1 ARG 38 HB2 0.00 -0.07 0.01 -0.04 1.90 1.81 3hoyJ1 ARG 38 HB3 0.01 0.17 0.13 -0.04 1.80 2.07 3hoyJ1 ARG 38 HG2 -0.00 -0.04 -0.10 -0.04 1.67 1.49 3hoyJ1 ARG 38 HG3 0.00 -0.02 0.05 -0.04 1.67 1.66 3hoyJ1 ARG 38 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3hoyJ1 ARG 38 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3hoyJ1 LEU 39 H 0.05 0.65 0.03 -0.55 8.37 8.55 3hoyJ1 LEU 39 HA 0.03 -0.01 0.42 -0.75 4.35 4.04 3hoyJ1 LEU 39 HB2 0.07 0.12 0.18 -0.04 1.64 1.98 3hoyJ1 LEU 39 HB3 0.05 -0.15 0.20 -0.04 1.64 1.71 3hoyJ1 LEU 39 HG 0.06 0.20 0.03 -0.04 1.64 1.89 3hoyJ1 LEU 39 HD13 0.18 -0.03 -0.05 -0.04 0.93 0.98 3hoyJ1 LEU 39 HD23 0.04 -0.04 -0.03 -0.04 0.89 0.82 3hoyJ1 GLY 40 H 0.02 0.51 -0.85 -0.55 8.43 7.56 3hoyJ1 GLY 40 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 3hoyJ1 GLY 40 HA3 0.02 0.03 0.45 -0.51 4.01 3.99 3hoyJ1 LEU 41 H 0.03 0.30 -0.54 -0.55 8.37 7.61 3hoyJ1 LEU 41 HA 0.01 -0.00 0.38 -0.75 4.35 3.98 3hoyJ1 LEU 41 HB2 0.03 -0.02 -0.06 -0.04 1.64 1.55 3hoyJ1 LEU 41 HB3 0.01 -0.07 -0.23 -0.04 1.64 1.32 3hoyJ1 LEU 41 HG 0.04 0.11 -0.17 -0.04 1.64 1.57 3hoyJ1 LEU 41 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 3hoyJ1 LEU 41 HD23 0.01 -0.02 -0.16 -0.04 0.89 0.67 3hoyJ1 LYS 42 H 0.01 0.28 0.12 -0.55 8.42 8.28 3hoyJ1 LYS 42 HA 0.03 0.13 0.38 -0.75 4.32 4.10 3hoyJ1 LYS 42 HB2 0.01 0.12 0.11 -0.04 1.87 2.07 3hoyJ1 LYS 42 HB3 0.01 -0.21 0.26 -0.04 1.79 1.80 3hoyJ1 LYS 42 HG2 0.03 -0.00 -0.11 -0.04 1.46 1.34 3hoyJ1 LYS 42 HG3 0.02 0.06 0.01 -0.04 1.46 1.51 3hoyJ1 LYS 42 HD2 0.01 0.05 0.05 -0.04 1.69 1.76 3hoyJ1 LYS 42 HD3 0.01 -0.10 0.07 -0.04 1.68 1.62 3hoyJ1 LYS 42 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3hoyJ1 LYS 42 HE3 0.02 0.04 0.00 -0.04 2.99 3.01 3hoyJ1 ARG 43 H -0.00 0.09 0.10 -0.55 8.46 8.11 3hoyJ1 ARG 43 HA 0.06 0.07 0.38 -0.75 4.34 4.10 3hoyJ1 ARG 43 HB2 -0.22 -0.07 0.03 -0.04 1.90 1.59 3hoyJ1 ARG 43 HB3 -0.06 0.11 0.14 -0.04 1.80 1.94 3hoyJ1 ARG 43 HG2 -0.03 0.04 0.15 -0.04 1.67 1.79 3hoyJ1 ARG 43 HG3 -0.06 -0.15 0.07 -0.04 1.67 1.48 3hoyJ1 ARG 43 HD2 -0.12 -0.04 0.02 -0.04 3.22 3.04 3hoyJ1 ARG 43 HD3 -0.07 0.10 0.05 -0.04 3.22 3.26 3hoyJ1 TYR 44 H 0.32 0.19 0.16 -0.55 8.29 8.41 3hoyJ1 TYR 44 HA 0.01 0.12 0.31 -0.75 4.56 4.25 3hoyJ1 TYR 44 HB2 0.01 0.03 0.06 -0.04 3.06 3.12 3hoyJ1 TYR 44 HB3 0.01 0.09 0.13 -0.04 2.98 3.18 3hoyJ1 TYR 44 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 3hoyJ1 TYR 44 HE2 0.01 0.04 -0.00 -0.04 6.85 6.86 3hoyJ1 CYS 45 H -0.30 0.10 -0.36 -0.55 8.50 7.38 3hoyJ1 CYS 45 HA 0.00 0.14 0.45 -0.75 4.58 4.41 3hoyJ1 CYS 45 HB2 -0.05 -0.03 0.01 -0.04 2.97 2.86 3hoyJ1 CYS 45 HB3 -0.18 0.07 0.06 -0.04 2.97 2.88 3hoyJ1 CYS 46 H -0.05 0.22 -0.04 -0.55 8.50 8.08 3hoyJ1 CYS 46 HA -0.05 0.03 0.39 -0.75 4.58 4.20 3hoyJ1 CYS 46 HB2 -0.02 0.11 -0.11 -0.04 2.97 2.91 3hoyJ1 CYS 46 HB3 -0.03 0.07 0.01 -0.04 2.97 2.98 3hoyJ1 ARG 47 H 0.02 0.21 -0.47 -0.55 8.46 7.67 3hoyJ1 ARG 47 HA 0.02 0.06 0.37 -0.75 4.34 4.03 3hoyJ1 ARG 47 HB2 0.06 0.29 -0.25 -0.04 1.90 1.96 3hoyJ1 ARG 47 HB3 0.11 -0.22 0.05 -0.04 1.80 1.70 3hoyJ1 ARG 47 HG2 0.07 -0.03 -0.17 -0.04 1.67 1.50 3hoyJ1 ARG 47 HG3 0.05 -0.04 -0.04 -0.04 1.67 1.60 3hoyJ1 ARG 47 HD2 0.11 -0.06 -0.05 -0.04 3.22 3.19 3hoyJ1 ARG 47 HD3 0.07 -0.07 -0.01 -0.04 3.22 3.16 3hoyJ1 ARG 48 H 0.07 0.96 0.02 -0.55 8.46 8.96 3hoyJ1 ARG 48 HA 0.04 0.01 0.35 -0.75 4.34 4.00 3hoyJ1 ARG 48 HB2 0.06 -0.02 0.03 -0.04 1.90 1.93 3hoyJ1 ARG 48 HB3 0.09 -0.03 0.10 -0.04 1.80 1.92 3hoyJ1 ARG 48 HG2 0.11 -0.11 0.03 -0.04 1.67 1.66 3hoyJ1 ARG 48 HG3 0.06 0.24 0.23 -0.04 1.67 2.16 3hoyJ1 ARG 48 HD2 0.03 0.04 -0.64 -0.04 3.22 2.61 3hoyJ1 ARG 48 HD3 0.08 -0.03 -0.10 -0.04 3.22 3.13 3hoyJ1 MET 49 H -0.01 0.18 -0.72 -0.55 8.47 7.37 3hoyJ1 MET 49 HA -0.09 0.01 0.31 -0.75 4.52 4.01 3hoyJ1 MET 49 HB2 -0.09 0.05 0.16 -0.04 2.15 2.23 3hoyJ1 MET 49 HB3 -0.09 0.14 0.09 -0.04 2.03 2.13 3hoyJ1 MET 49 HG2 -0.24 -0.10 -0.07 -0.04 2.63 2.19 3hoyJ1 MET 49 HG3 -0.26 0.07 -0.12 -0.04 2.56 2.22 3hoyJ1 MET 49 HE3 -0.15 -0.02 0.05 -0.04 2.10 1.94 3hoyJ1 ILE 50 H -0.04 0.32 -0.12 -0.55 8.25 7.85 3hoyJ1 ILE 50 HA 0.04 0.10 0.54 -0.75 4.18 4.11 3hoyJ1 ILE 50 HB -0.12 0.05 0.11 -0.04 1.89 1.89 3hoyJ1 ILE 50 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.40 3hoyJ1 ILE 50 HG13 0.01 -0.03 -0.06 -0.04 1.21 1.09 3hoyJ1 ILE 50 HG23 -0.55 -0.00 -0.25 -0.04 0.93 0.09 3hoyJ1 ILE 50 HD13 0.23 0.03 -0.09 -0.04 0.88 1.01 3hoyJ1 LEU 51 H -0.06 0.40 -0.06 -0.55 8.37 8.11 3hoyJ1 LEU 51 HA -0.06 0.01 0.31 -0.75 4.35 3.85 3hoyJ1 LEU 51 HB2 0.02 -0.05 0.05 -0.04 1.64 1.62 3hoyJ1 LEU 51 HB3 0.02 0.06 0.05 -0.04 1.64 1.73 3hoyJ1 LEU 51 HG 0.05 0.06 -0.19 -0.04 1.64 1.52 3hoyJ1 LEU 51 HD13 0.10 -0.02 0.05 -0.04 0.93 1.01 3hoyJ1 LEU 51 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.80 3hoyJ1 THR 52 H 0.04 0.21 -0.67 -0.55 8.28 7.30 3hoyJ1 THR 52 HA 0.06 0.15 0.88 -0.75 4.39 4.73 3hoyJ1 THR 52 HB 0.05 0.22 0.01 -0.04 4.32 4.56 3hoyJ1 THR 52 HG23 0.06 -0.04 -0.07 -0.04 1.22 1.13 3hoyJ1 HIS 53 H 0.12 0.23 -0.08 -0.55 8.41 8.13 3hoyJ1 HIS 53 HA -0.06 -0.01 0.42 -0.75 4.63 4.23 3hoyJ1 HIS 53 HB2 -0.18 0.09 0.15 -0.04 3.26 3.28 3hoyJ1 HIS 53 HB3 -0.18 0.05 0.15 -0.04 3.20 3.17 3hoyJ1 HIS 53 HD2 -1.03 -0.05 -0.11 -0.04 6.97 5.73 3hoyJ1 HIS 53 HE1 -0.28 -0.01 -0.59 -0.04 7.75 6.84 3hoyJ1 VAL 54 H 0.24 0.18 0.15 -0.55 8.24 8.26 3hoyJ1 VAL 54 HA -0.10 0.18 0.87 -0.75 4.13 4.32 3hoyJ1 VAL 54 HB 0.03 -0.02 0.24 -0.04 2.12 2.33 3hoyJ1 VAL 54 HG13 -0.04 -0.04 -0.11 -0.04 0.97 0.74 3hoyJ1 VAL 54 HG23 0.02 0.05 -0.02 -0.04 0.95 0.97 3hoyJ1 ASP 55 H -0.44 0.25 -0.08 -0.55 8.40 7.58 3hoyJ1 ASP 55 HA -0.09 0.16 0.33 -0.75 4.63 4.28 3hoyJ1 ASP 55 HB2 -0.72 0.08 0.02 -0.04 2.71 2.06 3hoyJ1 ASP 55 HB3 -0.07 0.00 0.16 -0.04 2.70 2.75 3hoyJ1 LEU 56 H -0.10 0.69 0.01 -0.55 8.37 8.43 3hoyJ1 LEU 56 HA -0.24 -0.01 0.32 -0.75 4.35 3.68 3hoyJ1 LEU 56 HB2 -0.38 0.07 0.14 -0.04 1.64 1.44 3hoyJ1 LEU 56 HB3 -0.85 -0.08 0.02 -0.04 1.64 0.69 3hoyJ1 LEU 56 HG -0.08 0.20 0.11 -0.04 1.64 1.83 3hoyJ1 LEU 56 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 3hoyJ1 LEU 56 HD23 -0.11 -0.02 0.01 -0.04 0.89 0.73 3hoyJ1 ILE 57 H -0.12 0.72 -0.15 -0.55 8.25 8.14 3hoyJ1 ILE 57 HA 0.17 0.01 0.37 -0.75 4.18 3.98 3hoyJ1 ILE 57 HB 0.13 0.00 0.13 -0.04 1.89 2.11 3hoyJ1 ILE 57 HG12 0.09 0.03 -0.33 -0.04 1.49 1.25 3hoyJ1 ILE 57 HG13 0.19 -0.00 0.02 -0.04 1.21 1.38 3hoyJ1 ILE 57 HG23 -0.00 0.05 -0.02 -0.04 0.93 0.92 3hoyJ1 ILE 57 HD13 0.07 0.01 -0.02 -0.04 0.88 0.90 3hoyJ1 GLU 58 H -0.05 0.43 -0.37 -0.55 8.60 8.07 3hoyJ1 GLU 58 HA 0.04 0.01 0.36 -0.75 4.29 3.95 3hoyJ1 GLU 58 HB2 -0.01 0.13 0.08 -0.04 2.09 2.26 3hoyJ1 GLU 58 HB3 0.02 -0.00 0.02 -0.04 1.99 1.98 3hoyJ1 GLU 58 HG2 0.06 -0.02 0.06 -0.04 2.34 2.39 3hoyJ1 GLU 58 HG3 0.08 0.00 0.04 -0.04 2.34 2.42 3hoyJ1 LYS 59 H -0.13 0.93 -0.05 -0.55 8.42 8.61 3hoyJ1 LYS 59 HA -0.02 0.09 0.63 -0.75 4.32 4.27 3hoyJ1 LYS 59 HB2 -0.12 0.01 0.08 -0.04 1.87 1.79 3hoyJ1 LYS 59 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 3hoyJ1 LYS 59 HG2 -0.06 -0.05 -0.03 -0.04 1.46 1.28 3hoyJ1 LYS 59 HG3 -0.15 0.05 0.12 -0.04 1.46 1.44 3hoyJ1 LYS 59 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 3hoyJ1 LYS 59 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 3hoyJ1 LYS 59 HE2 -0.04 -0.00 -0.03 -0.04 2.99 2.88 3hoyJ1 LYS 59 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3hoyJ1 PHE 60 H -0.08 0.25 -0.04 -0.55 8.34 7.91 3hoyJ1 PHE 60 HA 0.29 0.01 0.30 -0.75 4.62 4.46 3hoyJ1 PHE 60 HB2 0.07 0.10 0.21 -0.04 3.15 3.49 3hoyJ1 PHE 60 HB3 0.07 -0.02 0.01 -0.04 3.06 3.08 3hoyJ1 PHE 60 HD2 0.08 -0.02 -0.02 -0.04 7.28 7.28 3hoyJ1 PHE 60 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 3hoyJ1 PHE 60 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 3hoyJ1 LEU 61 H 0.18 0.49 -0.41 -0.55 8.37 8.09 3hoyJ1 LEU 61 HA 0.14 0.01 0.45 -0.75 4.35 4.20 3hoyJ1 LEU 61 HB2 0.08 0.13 0.06 -0.04 1.64 1.86 3hoyJ1 LEU 61 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.62 3hoyJ1 LEU 61 HG 0.13 -0.02 -0.04 -0.04 1.64 1.66 3hoyJ1 LEU 61 HD13 0.07 -0.02 -0.11 -0.04 0.93 0.82 3hoyJ1 LEU 61 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.90 3hoyJ1 ARG 62 H 0.05 0.37 -0.28 -0.55 8.46 8.05 3hoyJ1 ARG 62 HA -0.02 0.03 0.36 -0.75 4.34 3.95 3hoyJ1 ARG 62 HB2 -0.05 0.04 0.24 -0.04 1.90 2.09 3hoyJ1 ARG 62 HB3 -0.20 0.03 0.14 -0.04 1.80 1.73 3hoyJ1 ARG 62 HG2 -0.13 -0.02 0.18 -0.04 1.67 1.66 3hoyJ1 ARG 62 HG3 -0.05 -0.01 0.14 -0.04 1.67 1.70 3hoyJ1 ARG 62 HD2 -0.04 -0.02 0.06 -0.04 3.22 3.18 3hoyJ1 ARG 62 HD3 -0.07 -0.01 0.08 -0.04 3.22 3.17 3hoyJ1 TYR 63 H 0.16 0.14 -1.08 -0.55 8.29 6.97 3hoyJ1 TYR 63 HA 0.04 0.12 0.72 -0.75 4.56 4.68 3hoyJ1 TYR 63 HB2 0.05 0.21 0.15 -0.04 3.06 3.42 3hoyJ1 TYR 63 HB3 0.03 -0.17 0.16 -0.04 2.98 2.96 3hoyJ1 TYR 63 HD2 0.08 0.11 0.00 -0.04 7.15 7.31 3hoyJ1 TYR 63 HE2 0.11 -0.06 -0.11 -0.04 6.85 6.75 3hoyJ1 ASN 64 H 0.18 0.05 0.03 -0.55 8.53 8.25 3hoyJ1 ASN 64 HA 0.06 0.17 0.49 -0.75 4.76 4.73 3hoyJ1 ASN 64 HB2 0.08 0.09 -0.44 -0.04 2.88 2.57 3hoyJ1 ASN 64 HB3 0.07 -0.03 0.09 -0.04 2.79 2.88 3hoyJ1 ASN 64 HD21 0.02 -0.08 -0.01 -0.04 7.03 6.92 3hoyJ1 ASN 64 HD22 0.03 0.18 0.14 -0.04 7.74 8.05 3hoyJ1 PRO 65 HA 0.02 0.17 0.39 -0.51 4.44 4.52 3hoyJ1 PRO 65 HB2 0.01 0.03 0.09 -0.04 2.28 2.36 3hoyJ1 PRO 65 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 3hoyJ1 PRO 65 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 3hoyJ1 PRO 65 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 3hoyJ1 PRO 65 HD2 0.06 0.06 0.15 -0.04 3.68 3.91 3hoyJ1 PRO 65 HD3 0.04 0.12 0.11 -0.04 3.65 3.88