============================================================================= 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 60.901 332.901 229.501 -99.200 -91.000 TYR 2 0.840 58.044 334.765 225.563 -99.200 -91.000 PHE 12 1.000 46.755 328.134 216.551 -99.200 -91.000 TRP 18 1.040 31.426 327.493 218.907 -99.200 -91.000 TRP6 18 1.020 31.115 325.662 217.399 -99.200 -91.000 PHE 27 1.000 47.141 329.227 208.499 -99.200 -91.000 PHE 28 1.000 44.645 324.689 207.820 -99.200 -91.000 PHE 32 1.000 41.170 323.931 197.853 -99.200 -91.000 PHE 36 1.000 40.624 326.355 192.890 -99.200 -91.000 PHE 37 1.000 39.040 334.081 194.223 -99.200 -91.000 HIS 41 0.900 45.995 339.088 187.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag1L1 HIS 2 HA -0.46 -0.05 0.13 -0.75 4.63 3.49 3ag1L1 HIS 2 HB2 -0.12 -0.02 0.04 -0.04 3.26 3.12 3ag1L1 HIS 2 HB3 -0.11 0.06 0.03 -0.04 3.20 3.13 3ag1L1 HIS 2 HD2 -0.15 -0.00 0.02 -0.04 6.97 6.80 3ag1L1 HIS 2 HE1 0.04 0.01 0.02 -0.04 7.75 7.77 3ag1L1 TYR 3 H 0.07 0.05 0.08 -0.55 8.29 7.94 3ag1L1 TYR 3 HA -0.02 0.21 0.83 -0.75 4.56 4.82 3ag1L1 TYR 3 HB2 0.01 0.00 0.04 -0.04 3.06 3.07 3ag1L1 TYR 3 HB3 -0.03 0.04 0.13 -0.04 2.98 3.07 3ag1L1 TYR 3 HD2 -0.10 0.03 -0.04 -0.04 7.15 7.00 3ag1L1 TYR 3 HE2 -0.13 -0.01 -0.03 -0.04 6.85 6.64 3ag1L1 GLU 4 H 0.14 0.10 0.16 -0.55 8.60 8.45 3ag1L1 GLU 4 HA 0.06 0.05 0.64 -0.75 4.29 4.29 3ag1L1 GLU 4 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 3ag1L1 GLU 4 HB3 0.02 0.03 0.06 -0.04 1.99 2.06 3ag1L1 GLU 4 HG2 0.05 -0.00 0.09 -0.04 2.34 2.43 3ag1L1 GLU 4 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 3ag1L1 GLU 5 H 0.03 0.18 0.19 -0.55 8.60 8.45 3ag1L1 GLU 5 HA 0.02 0.15 0.79 -0.75 4.29 4.50 3ag1L1 GLU 5 HB2 0.03 0.01 0.04 -0.04 2.09 2.12 3ag1L1 GLU 5 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.90 3ag1L1 GLU 5 HG2 0.04 -0.04 0.02 -0.04 2.34 2.32 3ag1L1 GLU 5 HG3 0.08 0.16 -0.41 -0.04 2.34 2.13 3ag1L1 GLY 6 H -0.00 0.09 0.08 -0.55 8.43 8.05 3ag1L1 GLY 6 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 3ag1L1 GLY 6 HA3 -0.01 0.27 0.76 -0.51 4.01 4.52 3ag1L1 PRO 7 HA -0.03 -0.01 0.33 -0.51 4.44 4.21 3ag1L1 PRO 7 HB2 -0.02 0.06 0.05 -0.04 2.28 2.32 3ag1L1 PRO 7 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 3ag1L1 PRO 7 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 3ag1L1 PRO 7 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 3ag1L1 PRO 7 HD2 -0.01 0.17 0.18 -0.04 3.68 3.98 3ag1L1 PRO 7 HD3 -0.01 0.09 0.22 -0.04 3.65 3.91 3ag1L1 GLY 8 H -0.06 0.10 0.15 -0.55 8.43 8.06 3ag1L1 GLY 8 HA2 -0.11 -0.02 0.33 -0.51 4.01 3.70 3ag1L1 GLY 8 HA3 -0.06 0.11 0.53 -0.51 4.01 4.07 3ag1L1 LYS 9 H -0.07 0.40 -0.27 -0.55 8.42 7.93 3ag1L1 LYS 9 HA -0.08 0.19 0.78 -0.75 4.32 4.45 3ag1L1 LYS 9 HB2 -0.03 0.14 -0.52 -0.04 1.87 1.42 3ag1L1 LYS 9 HB3 -0.02 -0.06 -0.37 -0.04 1.79 1.29 3ag1L1 LYS 9 HG2 -0.03 0.11 -0.38 -0.04 1.46 1.12 3ag1L1 LYS 9 HG3 -0.01 0.02 -0.18 -0.04 1.46 1.25 3ag1L1 LYS 9 HD2 -0.02 -0.06 -0.05 -0.04 1.69 1.52 3ag1L1 LYS 9 HD3 -0.05 0.13 -0.17 -0.04 1.68 1.54 3ag1L1 LYS 9 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.83 3ag1L1 LYS 9 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 3ag1L1 ASN 10 H -0.10 -0.01 -0.08 -0.55 8.53 7.80 3ag1L1 ASN 10 HA -0.08 0.26 0.71 -0.75 4.76 4.90 3ag1L1 ASN 10 HB2 -0.04 0.03 0.16 -0.04 2.88 2.99 3ag1L1 ASN 10 HB3 -0.03 -0.04 0.01 -0.04 2.79 2.69 3ag1L1 ASN 10 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 3ag1L1 ASN 10 HD22 -0.02 0.03 0.03 -0.04 7.74 7.73 3ag1L1 ILE 11 H -0.19 0.35 -0.55 -0.55 8.25 7.30 3ag1L1 ILE 11 HA -0.19 0.20 0.73 -0.75 4.18 4.17 3ag1L1 ILE 11 HB -1.03 -0.06 -0.00 -0.04 1.89 0.75 3ag1L1 ILE 11 HG12 -0.29 -0.25 -0.32 -0.04 1.49 0.58 3ag1L1 ILE 11 HG13 -0.49 0.24 -0.06 -0.04 1.21 0.86 3ag1L1 ILE 11 HG23 -0.20 -0.01 -0.15 -0.04 0.93 0.53 3ag1L1 ILE 11 HD13 -0.66 -0.01 -0.09 -0.04 0.88 0.07 3ag1L1 PRO 12 HA -0.11 0.17 0.48 -0.51 4.44 4.48 3ag1L1 PRO 12 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 3ag1L1 PRO 12 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 3ag1L1 PRO 12 HG2 0.14 0.01 -0.05 -0.04 2.03 2.09 3ag1L1 PRO 12 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 3ag1L1 PRO 12 HD2 -0.02 0.06 0.14 -0.04 3.68 3.81 3ag1L1 PRO 12 HD3 -0.06 0.15 0.13 -0.04 3.65 3.83 3ag1L1 PHE 13 H -0.67 0.07 -0.42 -0.55 8.34 6.76 3ag1L1 PHE 13 HA -0.06 0.18 0.86 -0.75 4.62 4.85 3ag1L1 PHE 13 HB2 -0.09 0.00 0.06 -0.04 3.15 3.09 3ag1L1 PHE 13 HB3 -0.13 0.03 -0.06 -0.04 3.06 2.87 3ag1L1 PHE 13 HD2 -0.11 0.06 -0.21 -0.04 7.28 6.98 3ag1L1 PHE 13 HE2 -0.09 0.00 -0.08 -0.04 7.38 7.18 3ag1L1 PHE 13 HZ -0.06 0.00 -0.05 -0.04 7.32 7.17 3ag1L1 SER 14 H 0.11 0.12 0.12 -0.55 8.46 8.26 3ag1L1 SER 14 HA -0.06 0.24 0.67 -0.75 4.49 4.58 3ag1L1 SER 14 HB2 0.00 0.11 0.07 -0.04 3.95 4.09 3ag1L1 SER 14 HB3 0.04 -0.01 0.12 -0.04 3.93 4.03 3ag1L1 VAL 15 H -0.04 0.29 0.15 -0.55 8.24 8.09 3ag1L1 VAL 15 HA 0.04 0.17 0.73 -0.75 4.13 4.31 3ag1L1 VAL 15 HB 0.00 -0.01 0.12 -0.04 2.12 2.18 3ag1L1 VAL 15 HG13 0.10 0.02 -0.18 -0.04 0.97 0.87 3ag1L1 VAL 15 HG23 -0.06 0.03 0.03 -0.04 0.95 0.91 3ag1L1 GLU 16 H -0.00 0.07 -0.11 -0.55 8.60 8.01 3ag1L1 GLU 16 HA -0.02 0.13 0.34 -0.75 4.29 3.99 3ag1L1 GLU 16 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 3ag1L1 GLU 16 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 3ag1L1 GLU 16 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 3ag1L1 GLU 16 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.26 3ag1L1 ASN 17 H 0.00 0.12 -0.25 -0.55 8.53 7.86 3ag1L1 ASN 17 HA -0.02 0.24 0.91 -0.75 4.76 5.14 3ag1L1 ASN 17 HB2 0.04 0.12 -0.06 -0.04 2.88 2.94 3ag1L1 ASN 17 HB3 0.05 -0.06 0.12 -0.04 2.79 2.85 3ag1L1 ASN 17 HD21 0.22 0.03 0.03 -0.04 7.03 7.28 3ag1L1 ASN 17 HD22 0.09 0.12 0.03 -0.04 7.74 7.93 3ag1L1 LYS 18 H -0.22 0.27 0.11 -0.55 8.42 8.03 3ag1L1 LYS 18 HA -0.21 0.12 0.31 -0.75 4.32 3.78 3ag1L1 LYS 18 HB2 -0.51 0.04 0.09 -0.04 1.87 1.45 3ag1L1 LYS 18 HB3 -0.35 0.09 0.11 -0.04 1.79 1.61 3ag1L1 LYS 18 HG2 -0.84 -0.05 0.10 -0.04 1.46 0.63 3ag1L1 LYS 18 HG3 -2.23 0.00 -0.14 -0.04 1.46 -0.95 3ag1L1 LYS 18 HD2 -0.71 0.02 0.00 -0.04 1.69 0.95 3ag1L1 LYS 18 HD3 -0.70 0.02 -0.00 -0.04 1.68 0.96 3ag1L1 LYS 18 HE2 -0.26 0.01 0.04 -0.04 2.99 2.74 3ag1L1 LYS 18 HE3 -0.20 0.00 0.04 -0.04 2.99 2.80 3ag1L1 TRP 19 H -0.20 0.08 -0.22 -0.55 7.97 7.08 3ag1L1 TRP 19 HA 0.01 0.15 0.56 -0.75 4.62 4.59 3ag1L1 TRP 19 HB2 0.01 -0.01 0.03 -0.04 3.23 3.23 3ag1L1 TRP 19 HB3 0.01 0.07 0.01 -0.04 3.23 3.28 3ag1L1 TRP 19 HD1 0.01 0.02 0.03 -0.04 7.22 7.23 3ag1L1 TRP 19 HE1 0.01 0.05 0.01 -0.04 10.20 10.22 3ag1L1 TRP 19 HE3 0.01 -0.02 0.01 -0.04 7.59 7.55 3ag1L1 TRP 19 HZ2 0.00 0.03 -0.01 -0.04 7.44 7.43 3ag1L1 TRP 19 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.10 3ag1L1 TRP 19 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 3ag1L1 ARG 20 H 0.16 0.10 -0.07 -0.55 8.46 8.09 3ag1L1 ARG 20 HA 0.11 0.11 0.67 -0.75 4.34 4.48 3ag1L1 ARG 20 HB2 0.09 -0.01 0.10 -0.04 1.90 2.04 3ag1L1 ARG 20 HB3 0.06 0.06 0.03 -0.04 1.80 1.91 3ag1L1 ARG 20 HG2 0.05 -0.01 -0.07 -0.04 1.67 1.60 3ag1L1 ARG 20 HG3 0.06 0.02 0.07 -0.04 1.67 1.77 3ag1L1 ARG 20 HD2 0.04 0.04 0.01 -0.04 3.22 3.26 3ag1L1 ARG 20 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 3ag1L1 LEU 21 H 0.02 0.47 -0.18 -0.55 8.37 8.13 3ag1L1 LEU 21 HA 0.03 0.08 0.55 -0.75 4.35 4.25 3ag1L1 LEU 21 HB2 0.02 0.04 0.08 -0.04 1.64 1.75 3ag1L1 LEU 21 HB3 -0.05 0.08 0.13 -0.04 1.64 1.76 3ag1L1 LEU 21 HG -0.01 -0.03 -0.29 -0.04 1.64 1.26 3ag1L1 LEU 21 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 3ag1L1 LEU 21 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 3ag1L1 LEU 22 H 0.04 0.32 -0.18 -0.55 8.37 8.00 3ag1L1 LEU 22 HA 0.04 0.01 0.34 -0.75 4.35 3.99 3ag1L1 LEU 22 HB2 0.06 0.06 0.16 -0.04 1.64 1.89 3ag1L1 LEU 22 HB3 0.24 0.07 0.20 -0.04 1.64 2.11 3ag1L1 LEU 22 HG 0.14 -0.01 -0.19 -0.04 1.64 1.55 3ag1L1 LEU 22 HD13 0.07 -0.01 0.05 -0.04 0.93 1.00 3ag1L1 LEU 22 HD23 0.34 -0.00 0.00 -0.04 0.89 1.19 3ag1L1 ALA 23 H 0.11 0.39 -0.23 -0.55 8.40 8.11 3ag1L1 ALA 23 HA 0.08 0.03 0.52 -0.75 4.34 4.21 3ag1L1 ALA 23 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 3ag1L1 MET 24 H 0.04 0.61 -0.01 -0.55 8.47 8.56 3ag1L1 MET 24 HA 0.02 0.02 0.60 -0.75 4.52 4.41 3ag1L1 MET 24 HB2 -0.03 0.15 0.24 -0.04 2.15 2.47 3ag1L1 MET 24 HB3 -0.10 -0.04 -0.05 -0.04 2.03 1.79 3ag1L1 MET 24 HG2 0.03 0.10 0.06 -0.04 2.63 2.77 3ag1L1 MET 24 HG3 0.01 -0.05 0.06 -0.04 2.56 2.53 3ag1L1 MET 24 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 3ag1L1 MET 25 H 0.01 0.66 -0.09 -0.55 8.47 8.51 3ag1L1 MET 25 HA 0.02 0.02 0.56 -0.75 4.52 4.36 3ag1L1 MET 25 HB2 0.08 0.10 0.13 -0.04 2.15 2.42 3ag1L1 MET 25 HB3 0.26 -0.04 0.01 -0.04 2.03 2.21 3ag1L1 MET 25 HG2 -0.10 -0.05 0.02 -0.04 2.63 2.47 3ag1L1 MET 25 HG3 -0.07 0.20 0.04 -0.04 2.56 2.70 3ag1L1 MET 25 HE3 0.10 -0.00 -0.02 -0.04 2.10 2.14 3ag1L1 THR 26 H 0.10 0.54 -0.10 -0.55 8.28 8.28 3ag1L1 THR 26 HA 0.14 -0.02 0.54 -0.75 4.39 4.29 3ag1L1 THR 26 HB 0.08 0.17 0.35 -0.04 4.32 4.88 3ag1L1 THR 26 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.19 3ag1L1 LEU 27 H 0.08 0.52 -0.09 -0.55 8.37 8.33 3ag1L1 LEU 27 HA 0.06 0.03 0.40 -0.75 4.35 4.08 3ag1L1 LEU 27 HB2 0.06 0.11 0.10 -0.04 1.64 1.87 3ag1L1 LEU 27 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 3ag1L1 LEU 27 HG 0.05 0.17 0.13 -0.04 1.64 1.95 3ag1L1 LEU 27 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 3ag1L1 LEU 27 HD23 0.03 -0.02 0.00 -0.04 0.89 0.86 3ag1L1 PHE 28 H 0.16 0.42 -0.26 -0.55 8.34 8.12 3ag1L1 PHE 28 HA -0.12 0.04 0.47 -0.75 4.62 4.26 3ag1L1 PHE 28 HB2 -0.20 0.10 0.16 -0.04 3.15 3.18 3ag1L1 PHE 28 HB3 -0.31 0.01 0.27 -0.04 3.06 3.00 3ag1L1 PHE 28 HD2 -0.91 -0.00 -0.00 -0.04 7.28 6.33 3ag1L1 PHE 28 HE2 -0.40 -0.00 -0.02 -0.04 7.38 6.92 3ag1L1 PHE 28 HZ -0.18 -0.00 -0.02 -0.04 7.32 7.07 3ag1L1 PHE 29 H 0.19 0.60 0.11 -0.55 8.34 8.68 3ag1L1 PHE 29 HA -0.11 0.02 0.50 -0.75 4.62 4.28 3ag1L1 PHE 29 HB2 0.06 0.12 0.13 -0.04 3.15 3.41 3ag1L1 PHE 29 HB3 0.02 -0.04 -0.05 -0.04 3.06 2.96 3ag1L1 PHE 29 HD2 0.07 0.07 0.06 -0.04 7.28 7.43 3ag1L1 PHE 29 HE2 0.06 -0.01 0.01 -0.04 7.38 7.39 3ag1L1 PHE 29 HZ 0.08 -0.01 -0.00 -0.04 7.32 7.34 3ag1L1 GLY 30 H 0.18 0.50 -0.11 -0.55 8.43 8.45 3ag1L1 GLY 30 HA2 0.16 -0.04 0.51 -0.51 4.01 4.14 3ag1L1 GLY 30 HA3 0.11 0.18 0.35 -0.51 4.01 4.15 3ag1L1 SER 31 H 0.02 0.55 -0.30 -0.55 8.46 8.19 3ag1L1 SER 31 HA 0.04 -0.01 0.41 -0.75 4.49 4.18 3ag1L1 SER 31 HB2 -0.04 -0.08 0.08 -0.04 3.95 3.87 3ag1L1 SER 31 HB3 -0.02 0.00 0.16 -0.04 3.93 4.03 3ag1L1 GLY 32 H -0.07 0.37 -0.16 -0.55 8.43 8.01 3ag1L1 GLY 32 HA2 -0.03 0.01 0.53 -0.51 4.01 4.01 3ag1L1 GLY 32 HA3 -0.03 0.04 0.33 -0.51 4.01 3.85 3ag1L1 PHE 33 H 0.28 0.54 -0.05 -0.55 8.34 8.55 3ag1L1 PHE 33 HA 0.11 0.05 0.50 -0.75 4.62 4.53 3ag1L1 PHE 33 HB2 0.10 0.02 0.14 -0.04 3.15 3.37 3ag1L1 PHE 33 HB3 0.11 0.06 0.18 -0.04 3.06 3.37 3ag1L1 PHE 33 HD2 0.10 0.01 -0.06 -0.04 7.28 7.29 3ag1L1 PHE 33 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.34 3ag1L1 PHE 33 HZ 0.14 -0.02 0.00 -0.04 7.32 7.40 3ag1L1 ALA 34 H 0.26 0.52 -0.13 -0.55 8.40 8.49 3ag1L1 ALA 34 HA 0.33 -0.01 0.42 -0.75 4.34 4.33 3ag1L1 ALA 34 HB3 0.29 0.01 0.09 -0.04 1.41 1.76 3ag1L1 ALA 35 H 0.11 0.39 -0.35 -0.55 8.40 8.00 3ag1L1 ALA 35 HA 0.16 -0.04 0.16 -0.75 4.34 3.87 3ag1L1 ALA 35 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 3ag1L1 PRO 36 HA -0.10 0.04 0.62 -0.51 4.44 4.48 3ag1L1 PRO 36 HB2 -0.54 0.05 0.03 -0.04 2.28 1.78 3ag1L1 PRO 36 HB3 -0.24 -0.00 0.11 -0.04 2.02 1.85 3ag1L1 PRO 36 HG2 -0.21 0.05 0.08 -0.04 2.03 1.91 3ag1L1 PRO 36 HG3 -0.12 -0.00 0.06 -0.04 2.03 1.94 3ag1L1 PRO 36 HD2 -0.15 0.37 -0.09 -0.04 3.68 3.77 3ag1L1 PRO 36 HD3 -0.04 0.23 0.10 -0.04 3.65 3.89 3ag1L1 PHE 37 H -0.04 0.40 -0.23 -0.55 8.34 7.91 3ag1L1 PHE 37 HA -0.16 0.02 0.47 -0.75 4.62 4.19 3ag1L1 PHE 37 HB2 -0.20 0.19 0.19 -0.04 3.15 3.28 3ag1L1 PHE 37 HB3 -0.32 -0.05 0.06 -0.04 3.06 2.71 3ag1L1 PHE 37 HD2 -0.19 0.06 0.11 -0.04 7.28 7.21 3ag1L1 PHE 37 HE2 -0.66 0.04 0.02 -0.04 7.38 6.74 3ag1L1 PHE 37 HZ -0.22 -0.02 0.01 -0.04 7.32 7.05 3ag1L1 PHE 38 H 0.24 0.44 -0.05 -0.55 8.34 8.41 3ag1L1 PHE 38 HA 0.06 0.02 0.58 -0.75 4.62 4.53 3ag1L1 PHE 38 HB2 0.03 0.10 0.12 -0.04 3.15 3.35 3ag1L1 PHE 38 HB3 0.02 -0.03 0.09 -0.04 3.06 3.10 3ag1L1 PHE 38 HD2 0.06 0.11 0.01 -0.04 7.28 7.42 3ag1L1 PHE 38 HE2 0.03 -0.01 -0.00 -0.04 7.38 7.36 3ag1L1 PHE 38 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.27 3ag1L1 ILE 39 H 0.05 0.40 -0.23 -0.55 8.25 7.92 3ag1L1 ILE 39 HA 0.08 0.04 0.43 -0.75 4.18 3.97 3ag1L1 ILE 39 HB -0.03 0.07 0.17 -0.04 1.89 2.05 3ag1L1 ILE 39 HG12 -0.01 -0.04 -0.00 -0.04 1.49 1.40 3ag1L1 ILE 39 HG13 0.03 0.20 0.06 -0.04 1.21 1.47 3ag1L1 ILE 39 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 3ag1L1 ILE 39 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 3ag1L1 VAL 40 H -0.05 0.63 0.02 -0.55 8.24 8.28 3ag1L1 VAL 40 HA -0.02 0.02 0.60 -0.75 4.13 3.98 3ag1L1 VAL 40 HB -0.08 0.13 0.23 -0.04 2.12 2.36 3ag1L1 VAL 40 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.79 3ag1L1 VAL 40 HG23 -0.11 0.01 0.08 -0.04 0.95 0.89 3ag1L1 ARG 41 H -0.03 0.55 -0.13 -0.55 8.46 8.30 3ag1L1 ARG 41 HA -0.01 -0.00 0.38 -0.75 4.34 3.95 3ag1L1 ARG 41 HB2 -0.11 0.06 0.15 -0.04 1.90 1.95 3ag1L1 ARG 41 HB3 0.03 0.12 0.20 -0.04 1.80 2.11 3ag1L1 ARG 41 HG2 0.07 0.01 -0.18 -0.04 1.67 1.52 3ag1L1 ARG 41 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.62 3ag1L1 ARG 41 HD2 -0.11 -0.02 -0.00 -0.04 3.22 3.05 3ag1L1 ARG 41 HD3 0.09 0.01 0.01 -0.04 3.22 3.30 3ag1L1 HIS 42 H 0.17 0.60 -0.11 -0.55 8.41 8.52 3ag1L1 HIS 42 HA 0.03 -0.02 0.37 -0.75 4.63 4.26 3ag1L1 HIS 42 HB2 0.06 -0.03 0.14 -0.04 3.26 3.39 3ag1L1 HIS 42 HB3 0.03 0.13 0.23 -0.04 3.20 3.56 3ag1L1 HIS 42 HD2 0.01 0.03 -0.08 -0.04 6.97 6.89 3ag1L1 HIS 42 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 3ag1L1 GLN 43 H 0.05 0.39 -0.36 -0.55 8.47 8.00 3ag1L1 GLN 43 HA -0.16 0.03 0.34 -0.75 4.36 3.81 3ag1L1 GLN 43 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 3ag1L1 GLN 43 HB3 -0.03 -0.04 0.01 -0.04 2.02 1.92 3ag1L1 GLN 43 HG2 0.11 0.04 0.01 -0.04 2.40 2.53 3ag1L1 GLN 43 HG3 0.03 -0.05 0.00 -0.04 2.39 2.33 3ag1L1 GLN 43 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 3ag1L1 GLN 43 HE22 0.11 -0.01 -0.03 -0.04 7.69 7.73 3ag1L1 LEU 44 H -0.02 0.69 0.05 -0.55 8.37 8.54 3ag1L1 LEU 44 HA -0.03 -0.02 0.59 -0.75 4.35 4.13 3ag1L1 LEU 44 HB2 -0.02 0.10 0.19 -0.04 1.64 1.87 3ag1L1 LEU 44 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.59 3ag1L1 LEU 44 HG -0.02 0.12 0.10 -0.04 1.64 1.80 3ag1L1 LEU 44 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3ag1L1 LEU 44 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.85 3ag1L1 LEU 45 H -0.04 0.63 -0.14 -0.55 8.37 8.27 3ag1L1 LEU 45 HA -0.02 0.03 0.18 -0.75 4.35 3.78 3ag1L1 LEU 45 HB2 -0.01 0.09 0.05 -0.04 1.64 1.72 3ag1L1 LEU 45 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.58 3ag1L1 LEU 45 HG 0.01 0.09 0.02 -0.04 1.64 1.71 3ag1L1 LEU 45 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.86 3ag1L1 LEU 45 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 3ag1L1 LYS 46 H -0.14 0.36 -0.28 -0.55 8.42 7.80 3ag1L1 LYS 46 HA -0.10 -0.02 0.45 -0.75 4.32 3.89 3ag1L1 LYS 46 HB2 -0.20 0.17 0.14 -0.04 1.87 1.93 3ag1L1 LYS 46 HB3 -0.11 -0.01 -0.20 -0.04 1.79 1.42 3ag1L1 LYS 46 HG2 -0.14 -0.08 0.05 -0.04 1.46 1.25 3ag1L1 LYS 46 HG3 -0.49 0.01 0.05 -0.04 1.46 0.99 3ag1L1 LYS 46 HD2 -0.48 -0.06 -0.06 -0.04 1.69 1.05 3ag1L1 LYS 46 HD3 -0.22 0.06 -0.00 -0.04 1.68 1.48 3ag1L1 LYS 46 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 3ag1L1 LYS 46 HE3 -0.06 -0.02 -0.00 -0.04 2.99 2.86 3ag1L1 LYS 47 H -0.06 0.21 -0.40 -0.55 8.42 7.61 3ag1L1 LYS 47 HA -0.03 0.05 0.05 -0.75 4.32 3.64 3ag1L1 LYS 47 HB2 -0.03 0.06 0.22 -0.04 1.87 2.08 3ag1L1 LYS 47 HB3 -0.03 0.05 0.19 -0.04 1.79 1.96 3ag1L1 LYS 47 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 3ag1L1 LYS 47 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 3ag1L1 LYS 47 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.67 3ag1L1 LYS 47 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.60 3ag1L1 LYS 47 HE2 -0.01 0.05 0.05 -0.04 2.99 3.04 3ag1L1 LYS 47 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91