============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 1 0.900 134.783 300.819 226.422 -99.200 -91.000 TYR 2 0.840 135.766 298.360 220.760 -99.200 -91.000 PHE 12 1.000 145.899 305.096 210.826 -99.200 -91.000 TRP 18 1.040 161.487 305.638 211.516 -99.200 -91.000 TRP6 18 1.020 161.549 307.461 210.004 -99.200 -91.000 PHE 27 1.000 144.397 304.041 203.007 -99.200 -91.000 PHE 28 1.000 147.078 308.545 202.292 -99.200 -91.000 PHE 32 1.000 149.270 309.414 191.771 -99.200 -91.000 PHE 36 1.000 149.382 306.904 186.783 -99.200 -91.000 PHE 37 1.000 151.220 299.352 187.916 -99.200 -91.000 HIS 41 0.900 143.448 294.396 182.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ablY1 HIS 2 HA -0.35 -0.07 0.18 -0.75 4.63 3.63 3ablY1 HIS 2 HB2 -0.08 -0.03 0.03 -0.04 3.26 3.14 3ablY1 HIS 2 HB3 -0.05 0.03 -0.11 -0.04 3.20 3.04 3ablY1 HIS 2 HD2 -0.05 -0.01 0.00 -0.04 6.97 6.86 3ablY1 HIS 2 HE1 -0.06 0.01 0.02 -0.04 7.75 7.67 3ablY1 TYR 3 H 0.53 0.05 0.08 -0.55 8.29 8.40 3ablY1 TYR 3 HA 0.03 0.12 0.64 -0.75 4.56 4.59 3ablY1 TYR 3 HB2 0.08 -0.03 0.05 -0.04 3.06 3.13 3ablY1 TYR 3 HB3 0.01 0.10 0.10 -0.04 2.98 3.15 3ablY1 TYR 3 HD2 0.05 0.06 -0.12 -0.04 7.15 7.10 3ablY1 TYR 3 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.78 3ablY1 GLU 4 H 0.09 0.09 0.17 -0.55 8.60 8.41 3ablY1 GLU 4 HA -0.02 0.04 0.56 -0.75 4.29 4.12 3ablY1 GLU 4 HB2 -0.01 0.01 0.19 -0.04 2.09 2.24 3ablY1 GLU 4 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 3ablY1 GLU 4 HG2 0.00 0.01 0.06 -0.04 2.34 2.38 3ablY1 GLU 4 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.33 3ablY1 GLU 5 H -0.04 0.19 0.19 -0.55 8.60 8.39 3ablY1 GLU 5 HA -0.03 0.17 0.77 -0.75 4.29 4.45 3ablY1 GLU 5 HB2 -0.06 -0.02 0.02 -0.04 2.09 1.99 3ablY1 GLU 5 HB3 -0.04 -0.06 0.04 -0.04 1.99 1.89 3ablY1 GLU 5 HG2 -0.06 0.19 -0.64 -0.04 2.34 1.79 3ablY1 GLU 5 HG3 -0.16 0.06 -0.12 -0.04 2.34 2.08 3ablY1 GLY 6 H -0.03 0.10 0.06 -0.55 8.43 8.01 3ablY1 GLY 6 HA2 -0.03 0.02 0.32 -0.51 4.01 3.82 3ablY1 GLY 6 HA3 -0.03 0.26 0.60 -0.51 4.01 4.33 3ablY1 PRO 7 HA -0.04 -0.03 0.27 -0.51 4.44 4.14 3ablY1 PRO 7 HB2 -0.03 0.06 0.08 -0.04 2.28 2.35 3ablY1 PRO 7 HB3 -0.03 0.03 0.10 -0.04 2.02 2.09 3ablY1 PRO 7 HG2 -0.02 0.07 0.10 -0.04 2.03 2.14 3ablY1 PRO 7 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 3ablY1 PRO 7 HD2 -0.03 0.17 0.17 -0.04 3.68 3.95 3ablY1 PRO 7 HD3 -0.02 0.09 0.22 -0.04 3.65 3.90 3ablY1 GLY 8 H -0.07 0.09 0.16 -0.55 8.43 8.06 3ablY1 GLY 8 HA2 -0.12 -0.02 0.36 -0.51 4.01 3.72 3ablY1 GLY 8 HA3 -0.07 0.11 0.37 -0.51 4.01 3.91 3ablY1 LYS 9 H -0.08 0.61 -0.37 -0.55 8.42 8.02 3ablY1 LYS 9 HA -0.10 0.14 0.79 -0.75 4.32 4.40 3ablY1 LYS 9 HB2 -0.05 0.07 -0.62 -0.04 1.87 1.23 3ablY1 LYS 9 HB3 -0.05 -0.12 -0.33 -0.04 1.79 1.25 3ablY1 LYS 9 HG2 -0.05 0.14 -0.32 -0.04 1.46 1.19 3ablY1 LYS 9 HG3 -0.04 0.12 -0.12 -0.04 1.46 1.38 3ablY1 LYS 9 HD2 -0.04 -0.07 -0.02 -0.04 1.69 1.52 3ablY1 LYS 9 HD3 -0.06 0.04 -0.15 -0.04 1.68 1.47 3ablY1 LYS 9 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 3ablY1 LYS 9 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 3ablY1 ASN 10 H -0.11 0.02 -0.07 -0.55 8.53 7.82 3ablY1 ASN 10 HA -0.08 0.28 0.69 -0.75 4.76 4.90 3ablY1 ASN 10 HB2 -0.04 0.03 0.18 -0.04 2.88 3.00 3ablY1 ASN 10 HB3 -0.04 -0.04 0.04 -0.04 2.79 2.71 3ablY1 ASN 10 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.91 3ablY1 ASN 10 HD22 -0.02 0.03 0.02 -0.04 7.74 7.72 3ablY1 ILE 11 H -0.21 0.36 -0.56 -0.55 8.25 7.29 3ablY1 ILE 11 HA -0.23 0.20 0.72 -0.75 4.18 4.11 3ablY1 ILE 11 HB -1.35 -0.06 0.03 -0.04 1.89 0.48 3ablY1 ILE 11 HG12 -0.30 -0.26 -0.32 -0.04 1.49 0.57 3ablY1 ILE 11 HG13 -0.42 0.21 -0.14 -0.04 1.21 0.81 3ablY1 ILE 11 HG23 -0.24 0.01 -0.14 -0.04 0.93 0.52 3ablY1 ILE 11 HD13 -0.62 0.00 -0.07 -0.04 0.88 0.14 3ablY1 PRO 12 HA -0.11 0.21 0.80 -0.51 4.44 4.83 3ablY1 PRO 12 HB2 0.01 0.01 0.12 -0.04 2.28 2.38 3ablY1 PRO 12 HB3 -0.04 0.04 0.11 -0.04 2.02 2.09 3ablY1 PRO 12 HG2 0.13 0.01 0.01 -0.04 2.03 2.14 3ablY1 PRO 12 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 3ablY1 PRO 12 HD2 -0.06 0.05 0.19 -0.04 3.68 3.82 3ablY1 PRO 12 HD3 -0.07 0.17 0.11 -0.04 3.65 3.82 3ablY1 PHE 13 H -0.73 0.12 -0.27 -0.55 8.34 6.91 3ablY1 PHE 13 HA -0.07 0.18 0.80 -0.75 4.62 4.78 3ablY1 PHE 13 HB2 -0.08 0.01 0.04 -0.04 3.15 3.09 3ablY1 PHE 13 HB3 -0.13 0.05 -0.10 -0.04 3.06 2.85 3ablY1 PHE 13 HD2 -0.12 0.06 -0.23 -0.04 7.28 6.95 3ablY1 PHE 13 HE2 -0.09 0.01 -0.07 -0.04 7.38 7.20 3ablY1 PHE 13 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 3ablY1 SER 14 H 0.10 0.12 0.12 -0.55 8.46 8.25 3ablY1 SER 14 HA -0.09 0.27 0.85 -0.75 4.49 4.77 3ablY1 SER 14 HB2 -0.02 0.13 0.07 -0.04 3.95 4.09 3ablY1 SER 14 HB3 0.02 0.02 0.14 -0.04 3.93 4.06 3ablY1 VAL 15 H -0.05 0.33 0.13 -0.55 8.24 8.10 3ablY1 VAL 15 HA 0.04 0.18 0.71 -0.75 4.13 4.31 3ablY1 VAL 15 HB 0.00 -0.01 0.12 -0.04 2.12 2.20 3ablY1 VAL 15 HG13 0.11 0.02 -0.17 -0.04 0.97 0.88 3ablY1 VAL 15 HG23 -0.05 0.04 0.02 -0.04 0.95 0.91 3ablY1 GLU 16 H -0.01 0.06 -0.14 -0.55 8.60 7.97 3ablY1 GLU 16 HA -0.02 0.13 0.45 -0.75 4.29 4.10 3ablY1 GLU 16 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.17 3ablY1 GLU 16 HB3 0.00 -0.07 0.05 -0.04 1.99 1.93 3ablY1 GLU 16 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 3ablY1 GLU 16 HG3 -0.00 0.00 -0.04 -0.04 2.34 2.26 3ablY1 ASN 17 H 0.00 0.09 -0.11 -0.55 8.53 7.96 3ablY1 ASN 17 HA -0.04 0.28 0.99 -0.75 4.76 5.24 3ablY1 ASN 17 HB2 0.03 0.13 -0.04 -0.04 2.88 2.97 3ablY1 ASN 17 HB3 0.04 -0.03 0.13 -0.04 2.79 2.89 3ablY1 ASN 17 HD21 0.22 0.03 0.04 -0.04 7.03 7.28 3ablY1 ASN 17 HD22 0.08 0.13 0.05 -0.04 7.74 7.96 3ablY1 LYS 18 H -0.23 0.28 0.11 -0.55 8.42 8.03 3ablY1 LYS 18 HA -0.21 0.12 0.17 -0.75 4.32 3.64 3ablY1 LYS 18 HB2 -0.53 0.05 0.06 -0.04 1.87 1.40 3ablY1 LYS 18 HB3 -0.37 0.10 0.09 -0.04 1.79 1.57 3ablY1 LYS 18 HG2 -1.08 -0.07 0.04 -0.04 1.46 0.30 3ablY1 LYS 18 HG3 -2.51 0.01 -0.36 -0.04 1.46 -1.43 3ablY1 LYS 18 HD2 -0.66 0.02 -0.02 -0.04 1.69 0.99 3ablY1 LYS 18 HD3 -0.80 0.02 -0.03 -0.04 1.68 0.84 3ablY1 LYS 18 HE2 -0.29 0.01 0.03 -0.04 2.99 2.69 3ablY1 LYS 18 HE3 -0.20 0.01 0.03 -0.04 2.99 2.78 3ablY1 TRP 19 H -0.21 0.07 -0.21 -0.55 7.97 7.07 3ablY1 TRP 19 HA 0.01 0.17 0.68 -0.75 4.62 4.73 3ablY1 TRP 19 HB2 0.01 -0.01 0.04 -0.04 3.23 3.23 3ablY1 TRP 19 HB3 0.01 0.07 0.01 -0.04 3.23 3.28 3ablY1 TRP 19 HD1 0.01 0.01 0.03 -0.04 7.22 7.22 3ablY1 TRP 19 HE1 0.01 0.05 0.00 -0.04 10.20 10.21 3ablY1 TRP 19 HE3 0.01 -0.02 0.06 -0.04 7.59 7.60 3ablY1 TRP 19 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.42 3ablY1 TRP 19 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.11 3ablY1 TRP 19 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 3ablY1 ARG 20 H 0.12 0.06 -0.16 -0.55 8.46 7.93 3ablY1 ARG 20 HA 0.11 0.09 0.47 -0.75 4.34 4.26 3ablY1 ARG 20 HB2 0.09 -0.01 0.09 -0.04 1.90 2.03 3ablY1 ARG 20 HB3 0.05 0.06 0.12 -0.04 1.80 2.00 3ablY1 ARG 20 HG2 0.05 -0.02 0.02 -0.04 1.67 1.68 3ablY1 ARG 20 HG3 0.05 0.04 0.03 -0.04 1.67 1.75 3ablY1 ARG 20 HD2 0.04 0.04 -0.00 -0.04 3.22 3.26 3ablY1 ARG 20 HD3 0.04 -0.08 0.00 -0.04 3.22 3.14 3ablY1 LEU 21 H 0.01 0.57 -0.04 -0.55 8.37 8.35 3ablY1 LEU 21 HA 0.03 0.06 0.52 -0.75 4.35 4.21 3ablY1 LEU 21 HB2 0.02 0.07 0.10 -0.04 1.64 1.79 3ablY1 LEU 21 HB3 -0.06 0.00 0.11 -0.04 1.64 1.65 3ablY1 LEU 21 HG -0.02 -0.00 -0.26 -0.04 1.64 1.32 3ablY1 LEU 21 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 3ablY1 LEU 21 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 3ablY1 LEU 22 H 0.00 0.39 -0.31 -0.55 8.37 7.91 3ablY1 LEU 22 HA 0.03 -0.00 0.33 -0.75 4.35 3.95 3ablY1 LEU 22 HB2 0.02 0.08 0.18 -0.04 1.64 1.88 3ablY1 LEU 22 HB3 0.18 0.14 0.18 -0.04 1.64 2.10 3ablY1 LEU 22 HG 0.12 -0.01 -0.15 -0.04 1.64 1.55 3ablY1 LEU 22 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 3ablY1 LEU 22 HD23 0.32 -0.00 0.01 -0.04 0.89 1.17 3ablY1 ALA 23 H 0.11 0.41 -0.20 -0.55 8.40 8.17 3ablY1 ALA 23 HA 0.07 0.01 0.49 -0.75 4.34 4.16 3ablY1 ALA 23 HB3 0.07 0.05 0.15 -0.04 1.41 1.64 3ablY1 MET 24 H 0.04 0.60 0.00 -0.55 8.47 8.57 3ablY1 MET 24 HA 0.03 -0.00 0.42 -0.75 4.52 4.20 3ablY1 MET 24 HB2 -0.03 0.20 0.26 -0.04 2.15 2.54 3ablY1 MET 24 HB3 -0.07 -0.06 0.00 -0.04 2.03 1.86 3ablY1 MET 24 HG2 0.03 0.20 0.15 -0.04 2.63 2.96 3ablY1 MET 24 HG3 0.03 -0.05 0.07 -0.04 2.56 2.57 3ablY1 MET 24 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 3ablY1 MET 25 H 0.02 0.68 -0.03 -0.55 8.47 8.59 3ablY1 MET 25 HA 0.06 -0.01 0.42 -0.75 4.52 4.23 3ablY1 MET 25 HB2 0.07 0.10 0.11 -0.04 2.15 2.39 3ablY1 MET 25 HB3 0.24 -0.04 0.00 -0.04 2.03 2.19 3ablY1 MET 25 HG2 -0.10 -0.04 0.02 -0.04 2.63 2.47 3ablY1 MET 25 HG3 -0.11 0.08 0.03 -0.04 2.56 2.51 3ablY1 MET 25 HE3 0.08 -0.00 -0.02 -0.04 2.10 2.12 3ablY1 THR 26 H 0.09 0.63 -0.14 -0.55 8.28 8.31 3ablY1 THR 26 HA 0.14 0.01 0.65 -0.75 4.39 4.43 3ablY1 THR 26 HB 0.08 0.31 0.28 -0.04 4.32 4.95 3ablY1 THR 26 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.10 3ablY1 LEU 27 H 0.08 0.58 -0.01 -0.55 8.37 8.47 3ablY1 LEU 27 HA 0.05 0.02 0.60 -0.75 4.35 4.27 3ablY1 LEU 27 HB2 0.06 0.13 0.18 -0.04 1.64 1.97 3ablY1 LEU 27 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.57 3ablY1 LEU 27 HG 0.04 0.06 0.05 -0.04 1.64 1.75 3ablY1 LEU 27 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 3ablY1 LEU 27 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 3ablY1 PHE 28 H 0.15 0.61 -0.03 -0.55 8.34 8.51 3ablY1 PHE 28 HA -0.11 0.03 0.42 -0.75 4.62 4.20 3ablY1 PHE 28 HB2 -0.20 0.10 0.15 -0.04 3.15 3.16 3ablY1 PHE 28 HB3 -0.32 -0.03 0.26 -0.04 3.06 2.93 3ablY1 PHE 28 HD2 -0.91 0.00 -0.00 -0.04 7.28 6.33 3ablY1 PHE 28 HE2 -0.33 -0.00 -0.02 -0.04 7.38 6.99 3ablY1 PHE 28 HZ -0.17 0.00 -0.02 -0.04 7.32 7.09 3ablY1 PHE 29 H 0.23 0.62 0.10 -0.55 8.34 8.73 3ablY1 PHE 29 HA -0.12 0.02 0.41 -0.75 4.62 4.18 3ablY1 PHE 29 HB2 0.03 0.15 0.16 -0.04 3.15 3.45 3ablY1 PHE 29 HB3 0.01 -0.04 0.05 -0.04 3.06 3.03 3ablY1 PHE 29 HD2 0.06 0.15 0.11 -0.04 7.28 7.55 3ablY1 PHE 29 HE2 0.04 -0.02 0.02 -0.04 7.38 7.37 3ablY1 PHE 29 HZ 0.05 -0.01 0.00 -0.04 7.32 7.32 3ablY1 GLY 30 H 0.14 0.41 -0.36 -0.55 8.43 8.07 3ablY1 GLY 30 HA2 0.16 -0.01 0.45 -0.51 4.01 4.10 3ablY1 GLY 30 HA3 0.11 0.15 0.34 -0.51 4.01 4.10 3ablY1 SER 31 H 0.02 0.61 -0.10 -0.55 8.46 8.44 3ablY1 SER 31 HA 0.02 -0.03 0.48 -0.75 4.49 4.20 3ablY1 SER 31 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.86 3ablY1 SER 31 HB3 -0.02 -0.01 0.18 -0.04 3.93 4.04 3ablY1 GLY 32 H -0.06 0.34 -0.27 -0.55 8.43 7.90 3ablY1 GLY 32 HA2 -0.04 0.02 0.49 -0.51 4.01 3.98 3ablY1 GLY 32 HA3 -0.05 0.03 0.31 -0.51 4.01 3.80 3ablY1 PHE 33 H 0.25 0.50 0.01 -0.55 8.34 8.55 3ablY1 PHE 33 HA 0.11 0.03 0.46 -0.75 4.62 4.46 3ablY1 PHE 33 HB2 0.09 0.05 0.19 -0.04 3.15 3.44 3ablY1 PHE 33 HB3 0.10 0.05 0.17 -0.04 3.06 3.34 3ablY1 PHE 33 HD2 0.08 0.01 -0.02 -0.04 7.28 7.31 3ablY1 PHE 33 HE2 0.02 -0.02 0.00 -0.04 7.38 7.35 3ablY1 PHE 33 HZ 0.14 -0.02 0.01 -0.04 7.32 7.41 3ablY1 ALA 34 H 0.20 0.54 -0.23 -0.55 8.40 8.37 3ablY1 ALA 34 HA 0.32 -0.02 0.30 -0.75 4.34 4.20 3ablY1 ALA 34 HB3 0.23 -0.00 0.07 -0.04 1.41 1.66 3ablY1 ALA 35 H 0.10 0.42 -0.21 -0.55 8.40 8.16 3ablY1 ALA 35 HA 0.12 -0.07 0.30 -0.75 4.34 3.94 3ablY1 ALA 35 HB3 0.01 0.06 0.15 -0.04 1.41 1.58 3ablY1 PRO 36 HA -0.10 0.02 0.48 -0.51 4.44 4.32 3ablY1 PRO 36 HB2 -0.55 0.05 0.00 -0.04 2.28 1.74 3ablY1 PRO 36 HB3 -0.24 -0.01 0.09 -0.04 2.02 1.81 3ablY1 PRO 36 HG2 -0.18 0.05 0.06 -0.04 2.03 1.91 3ablY1 PRO 36 HG3 -0.10 -0.02 0.05 -0.04 2.03 1.91 3ablY1 PRO 36 HD2 -0.09 0.41 -0.22 -0.04 3.68 3.73 3ablY1 PRO 36 HD3 -0.03 0.25 0.09 -0.04 3.65 3.93 3ablY1 PHE 37 H -0.01 0.42 -0.14 -0.55 8.34 8.05 3ablY1 PHE 37 HA -0.13 0.03 0.64 -0.75 4.62 4.40 3ablY1 PHE 37 HB2 -0.15 0.14 0.16 -0.04 3.15 3.27 3ablY1 PHE 37 HB3 -0.28 -0.06 0.06 -0.04 3.06 2.74 3ablY1 PHE 37 HD2 -0.17 0.07 0.12 -0.04 7.28 7.26 3ablY1 PHE 37 HE2 -0.62 0.04 0.03 -0.04 7.38 6.80 3ablY1 PHE 37 HZ -0.22 -0.03 0.01 -0.04 7.32 7.04 3ablY1 PHE 38 H 0.37 0.49 -0.03 -0.55 8.34 8.62 3ablY1 PHE 38 HA 0.07 0.06 0.65 -0.75 4.62 4.65 3ablY1 PHE 38 HB2 0.03 0.08 0.10 -0.04 3.15 3.32 3ablY1 PHE 38 HB3 0.03 -0.03 0.06 -0.04 3.06 3.09 3ablY1 PHE 38 HD2 0.06 0.12 -0.01 -0.04 7.28 7.42 3ablY1 PHE 38 HE2 0.03 -0.00 -0.01 -0.04 7.38 7.36 3ablY1 PHE 38 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 3ablY1 ILE 39 H 0.08 0.55 -0.11 -0.55 8.25 8.22 3ablY1 ILE 39 HA 0.08 0.03 0.43 -0.75 4.18 3.97 3ablY1 ILE 39 HB -0.01 0.08 0.12 -0.04 1.89 2.04 3ablY1 ILE 39 HG12 -0.01 -0.06 0.02 -0.04 1.49 1.41 3ablY1 ILE 39 HG13 0.03 0.41 0.12 -0.04 1.21 1.74 3ablY1 ILE 39 HG23 0.02 -0.02 -0.03 -0.04 0.93 0.86 3ablY1 ILE 39 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 3ablY1 VAL 40 H -0.03 0.49 -0.19 -0.55 8.24 7.96 3ablY1 VAL 40 HA -0.01 0.01 0.54 -0.75 4.13 3.91 3ablY1 VAL 40 HB -0.09 0.11 0.21 -0.04 2.12 2.31 3ablY1 VAL 40 HG13 -0.05 -0.02 -0.08 -0.04 0.97 0.79 3ablY1 VAL 40 HG23 -0.13 0.04 0.09 -0.04 0.95 0.91 3ablY1 ARG 41 H -0.02 0.53 -0.20 -0.55 8.46 8.22 3ablY1 ARG 41 HA -0.03 -0.00 0.44 -0.75 4.34 3.99 3ablY1 ARG 41 HB2 -0.13 -0.02 0.12 -0.04 1.90 1.83 3ablY1 ARG 41 HB3 -0.03 0.09 0.27 -0.04 1.80 2.09 3ablY1 ARG 41 HG2 0.07 0.03 -0.15 -0.04 1.67 1.58 3ablY1 ARG 41 HG3 -0.00 -0.04 -0.04 -0.04 1.67 1.55 3ablY1 ARG 41 HD2 -0.06 -0.02 -0.00 -0.04 3.22 3.09 3ablY1 ARG 41 HD3 -0.09 -0.01 0.01 -0.04 3.22 3.08 3ablY1 HIS 42 H 0.16 0.68 -0.09 -0.55 8.41 8.62 3ablY1 HIS 42 HA 0.02 -0.03 0.31 -0.75 4.63 4.18 3ablY1 HIS 42 HB2 0.05 -0.02 0.13 -0.04 3.26 3.38 3ablY1 HIS 42 HB3 0.03 0.13 0.25 -0.04 3.20 3.57 3ablY1 HIS 42 HD2 0.00 0.02 -0.10 -0.04 6.97 6.85 3ablY1 HIS 42 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 3ablY1 GLN 43 H 0.06 0.51 -0.22 -0.55 8.47 8.28 3ablY1 GLN 43 HA -0.14 -0.01 0.49 -0.75 4.36 3.95 3ablY1 GLN 43 HB2 0.00 0.05 0.21 -0.04 2.15 2.37 3ablY1 GLN 43 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 3ablY1 GLN 43 HG2 0.16 0.00 0.01 -0.04 2.40 2.54 3ablY1 GLN 43 HG3 0.04 -0.04 0.01 -0.04 2.39 2.36 3ablY1 GLN 43 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 3ablY1 GLN 43 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.74 3ablY1 LEU 44 H -0.03 0.66 0.06 -0.55 8.37 8.51 3ablY1 LEU 44 HA -0.04 0.04 0.60 -0.75 4.35 4.20 3ablY1 LEU 44 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 3ablY1 LEU 44 HB3 -0.03 -0.09 0.11 -0.04 1.64 1.60 3ablY1 LEU 44 HG -0.03 0.19 0.13 -0.04 1.64 1.90 3ablY1 LEU 44 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 3ablY1 LEU 44 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 3ablY1 LEU 45 H -0.06 0.55 -0.27 -0.55 8.37 8.05 3ablY1 LEU 45 HA -0.04 0.02 0.49 -0.75 4.35 4.08 3ablY1 LEU 45 HB2 -0.05 0.10 0.04 -0.04 1.64 1.68 3ablY1 LEU 45 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.60 3ablY1 LEU 45 HG -0.00 0.14 -0.09 -0.04 1.64 1.65 3ablY1 LEU 45 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.85 3ablY1 LEU 45 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 3ablY1 LYS 46 H -0.10 0.33 -0.56 -0.55 8.42 7.53 3ablY1 LYS 46 HA -0.09 0.07 0.59 -0.75 4.32 4.14 3ablY1 LYS 46 HB2 -0.16 0.23 0.21 -0.04 1.87 2.11 3ablY1 LYS 46 HB3 -0.09 -0.09 -0.03 -0.04 1.79 1.55 3ablY1 LYS 46 HG2 -0.12 -0.08 0.00 -0.04 1.46 1.23 3ablY1 LYS 46 HG3 -0.30 0.04 -0.06 -0.04 1.46 1.10 3ablY1 LYS 46 HD2 -0.24 -0.08 -0.04 -0.04 1.69 1.29 3ablY1 LYS 46 HD3 -0.58 0.10 -0.08 -0.04 1.68 1.08 3ablY1 LYS 46 HE2 -0.08 0.03 0.02 -0.04 2.99 2.92 3ablY1 LYS 46 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.85 3ablY1 LYS 47 H -0.06 0.30 0.06 -0.55 8.42 8.17 3ablY1 LYS 47 HA -0.03 0.15 -0.09 -0.75 4.32 3.60 3ablY1 LYS 47 HB2 -0.02 0.06 0.14 -0.04 1.87 2.00 3ablY1 LYS 47 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.79 3ablY1 LYS 47 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 3ablY1 LYS 47 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 3ablY1 LYS 47 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 3ablY1 LYS 47 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 3ablY1 LYS 47 HE2 -0.01 0.07 0.05 -0.04 2.99 3.05 3ablY1 LYS 47 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93