============================================================================= 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. TYR 14 0.840 -10.553 -5.934 0.401 -99.200 -91.000 TYR 20 0.840 -15.422 3.725 3.351 -99.200 -91.000 TRP 44 1.040 9.548 -6.094 1.769 -99.200 -91.000 TRP6 44 1.020 11.727 -5.765 0.920 -99.200 -91.000 PHE 58 1.000 -13.830 -37.342 -5.942 -99.200 -91.000 PHE 65 1.000 -11.037 -24.958 -28.003 -99.200 -91.000 TRP 72 1.040 -6.858 -5.479 -33.282 -99.200 -91.000 TRP6 72 1.020 -8.860 -4.435 -32.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3aA4 MET 1 HA -0.01 -0.06 0.20 -0.75 4.52 3.89 2h3aA4 MET 1 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.07 2h3aA4 MET 1 HB3 -0.01 0.03 0.03 -0.04 2.03 2.04 2h3aA4 MET 1 HG2 -0.01 -0.00 0.08 -0.04 2.63 2.65 2h3aA4 MET 1 HG3 -0.02 -0.01 0.07 -0.04 2.56 2.56 2h3aA4 MET 1 HE3 0.01 0.03 0.08 -0.04 2.10 2.18 2h3aA4 LYS 2 H -0.01 0.16 0.14 -0.55 8.42 8.16 2h3aA4 LYS 2 HA -0.01 0.19 0.69 -0.75 4.32 4.44 2h3aA4 LYS 2 HB2 -0.00 -0.03 -0.07 -0.04 1.87 1.72 2h3aA4 LYS 2 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.72 2h3aA4 LYS 2 HG2 -0.01 0.01 -0.42 -0.04 1.46 1.01 2h3aA4 LYS 2 HG3 -0.00 -0.05 -0.07 -0.04 1.46 1.30 2h3aA4 LYS 2 HD2 -0.01 0.27 0.36 -0.04 1.69 2.27 2h3aA4 LYS 2 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 2h3aA4 LYS 2 HE2 -0.00 -0.06 0.04 -0.04 2.99 2.92 2h3aA4 LYS 2 HE3 -0.00 -0.03 0.09 -0.04 2.99 3.01 2h3aA4 GLN 3 H -0.00 0.19 0.08 -0.55 8.47 8.19 2h3aA4 GLN 3 HA -0.00 0.19 1.00 -0.75 4.36 4.79 2h3aA4 GLN 3 HB2 -0.00 0.05 -0.06 -0.04 2.15 2.10 2h3aA4 GLN 3 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 2h3aA4 GLN 3 HG2 0.00 -0.00 -0.09 -0.04 2.40 2.27 2h3aA4 GLN 3 HG3 -0.00 -0.02 -0.53 -0.04 2.39 1.79 2h3aA4 GLN 3 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 2h3aA4 GLN 3 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 2h3aA4 ARG 4 H -0.00 0.22 0.05 -0.55 8.46 8.18 2h3aA4 ARG 4 HA -0.00 0.06 0.56 -0.75 4.34 4.20 2h3aA4 ARG 4 HB2 -0.00 0.02 0.10 -0.04 1.90 1.98 2h3aA4 ARG 4 HB3 -0.01 0.01 0.06 -0.04 1.80 1.82 2h3aA4 ARG 4 HG2 -0.01 -0.02 -0.12 -0.04 1.67 1.49 2h3aA4 ARG 4 HG3 -0.00 -0.00 -0.05 -0.04 1.67 1.58 2h3aA4 ARG 4 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2h3aA4 ARG 4 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2h3aA4 ILE 5 H -0.00 0.25 0.17 -0.55 8.25 8.12 2h3aA4 ILE 5 HA -0.01 0.19 0.98 -0.75 4.18 4.59 2h3aA4 ILE 5 HB -0.00 0.06 -0.01 -0.04 1.89 1.90 2h3aA4 ILE 5 HG12 -0.00 -0.05 -0.38 -0.04 1.49 1.02 2h3aA4 ILE 5 HG13 0.00 0.03 -0.11 -0.04 1.21 1.09 2h3aA4 ILE 5 HG23 0.00 0.02 -0.14 -0.04 0.93 0.77 2h3aA4 ILE 5 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 2h3aA4 THR 6 H -0.02 0.29 0.07 -0.55 8.28 8.07 2h3aA4 THR 6 HA -0.04 0.15 0.99 -0.75 4.39 4.74 2h3aA4 THR 6 HB -0.04 0.02 -0.10 -0.04 4.32 4.17 2h3aA4 THR 6 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.10 2h3aA4 VAL 7 H -0.07 0.16 0.07 -0.55 8.24 7.85 2h3aA4 VAL 7 HA -0.03 0.21 0.82 -0.75 4.13 4.37 2h3aA4 VAL 7 HB -0.01 0.09 -0.01 -0.04 2.12 2.15 2h3aA4 VAL 7 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.89 2h3aA4 VAL 7 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.65 2h3aA4 THR 8 H -0.04 0.24 0.05 -0.55 8.28 7.98 2h3aA4 THR 8 HA -0.10 0.02 0.47 -0.75 4.39 4.03 2h3aA4 THR 8 HB -0.03 0.06 0.07 -0.04 4.32 4.38 2h3aA4 THR 8 HG23 -0.04 0.01 -0.01 -0.04 1.22 1.14 2h3aA4 VAL 9 H -0.20 0.23 0.30 -0.55 8.24 8.02 2h3aA4 VAL 9 HA -0.02 0.16 0.71 -0.75 4.13 4.23 2h3aA4 VAL 9 HB 0.05 -0.22 0.23 -0.04 2.12 2.15 2h3aA4 VAL 9 HG13 0.08 -0.02 0.03 -0.04 0.97 1.02 2h3aA4 VAL 9 HG23 -0.46 0.10 0.08 -0.04 0.95 0.63 2h3aA4 ASP 10 H 0.10 -0.12 0.19 -0.55 8.40 8.03 2h3aA4 ASP 10 HA 0.10 0.00 0.30 -0.75 4.63 4.28 2h3aA4 ASP 10 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 2h3aA4 ASP 10 HB3 0.01 0.11 0.25 -0.04 2.70 3.03 2h3aA4 SER 11 H 0.05 -0.32 0.14 -0.55 8.46 7.79 2h3aA4 SER 11 HA 0.03 0.21 0.68 -0.75 4.49 4.66 2h3aA4 SER 11 HB2 0.02 0.15 -0.20 -0.04 3.95 3.88 2h3aA4 SER 11 HB3 0.03 0.01 -0.04 -0.04 3.93 3.89 2h3aA4 ASP 12 H 0.04 0.01 0.16 -0.55 8.40 8.07 2h3aA4 ASP 12 HA 0.03 0.26 0.46 -0.75 4.63 4.63 2h3aA4 ASP 12 HB2 0.05 -0.08 0.15 -0.04 2.71 2.79 2h3aA4 ASP 12 HB3 0.03 0.13 0.15 -0.04 2.70 2.98 2h3aA4 SER 13 H 0.04 0.35 -0.71 -0.55 8.46 7.58 2h3aA4 SER 13 HA -0.00 0.04 0.26 -0.75 4.49 4.03 2h3aA4 SER 13 HB2 0.02 0.24 -0.35 -0.04 3.95 3.82 2h3aA4 SER 13 HB3 0.00 -0.00 0.14 -0.04 3.93 4.03 2h3aA4 TYR 14 H 0.14 -0.08 -0.66 -0.55 8.29 7.15 2h3aA4 TYR 14 HA -0.02 0.20 0.35 -0.75 4.56 4.33 2h3aA4 TYR 14 HB2 -0.01 0.14 0.06 -0.04 3.06 3.21 2h3aA4 TYR 14 HB3 -0.01 -0.28 0.12 -0.04 2.98 2.76 2h3aA4 TYR 14 HD2 -0.02 -0.06 -0.03 -0.04 7.15 7.00 2h3aA4 TYR 14 HE2 -0.01 -0.00 -0.04 -0.04 6.85 6.75 2h3aA4 GLN 15 H 0.08 -0.01 -0.14 -0.55 8.47 7.85 2h3aA4 GLN 15 HA -0.61 0.05 0.32 -0.75 4.36 3.36 2h3aA4 GLN 15 HB2 -0.08 0.05 -0.06 -0.04 2.15 2.02 2h3aA4 GLN 15 HB3 -0.10 0.11 -0.01 -0.04 2.02 1.98 2h3aA4 GLN 15 HG2 0.08 0.14 -0.00 -0.04 2.40 2.58 2h3aA4 GLN 15 HG3 0.30 -0.13 0.04 -0.04 2.39 2.56 2h3aA4 GLN 15 HE21 0.04 0.07 -0.01 -0.04 6.97 7.03 2h3aA4 GLN 15 HE22 0.04 0.27 -0.19 -0.04 7.69 7.77 2h3aA4 LEU 16 H -0.16 0.07 -0.47 -0.55 8.37 7.25 2h3aA4 LEU 16 HA -0.33 0.06 0.29 -0.75 4.35 3.61 2h3aA4 LEU 16 HB2 -0.11 -0.03 0.09 -0.04 1.64 1.55 2h3aA4 LEU 16 HB3 -0.13 0.08 -0.03 -0.04 1.64 1.52 2h3aA4 LEU 16 HG -0.10 -0.04 0.02 -0.04 1.64 1.48 2h3aA4 LEU 16 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2h3aA4 LEU 16 HD23 -0.13 0.02 0.04 -0.04 0.89 0.77 2h3aA4 LEU 17 H -0.30 0.38 -0.46 -0.55 8.37 7.44 2h3aA4 LEU 17 HA -0.13 0.09 0.61 -0.75 4.35 4.17 2h3aA4 LEU 17 HB2 -0.16 0.06 0.29 -0.04 1.64 1.79 2h3aA4 LEU 17 HB3 -0.13 0.23 0.28 -0.04 1.64 1.98 2h3aA4 LEU 17 HG -0.00 -0.06 0.13 -0.04 1.64 1.67 2h3aA4 LEU 17 HD13 0.04 -0.02 0.10 -0.04 0.93 1.01 2h3aA4 LEU 17 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 2h3aA4 LYS 18 H -0.46 0.31 0.10 -0.55 8.42 7.82 2h3aA4 LYS 18 HA -0.12 -0.33 0.21 -0.75 4.32 3.33 2h3aA4 LYS 18 HB2 -0.12 0.02 0.01 -0.04 1.87 1.73 2h3aA4 LYS 18 HB3 -0.30 -0.09 0.05 -0.04 1.79 1.40 2h3aA4 LYS 18 HG2 -1.41 -0.04 -0.07 -0.04 1.46 -0.10 2h3aA4 LYS 18 HG3 -0.43 0.30 0.12 -0.04 1.46 1.41 2h3aA4 LYS 18 HD2 -0.07 0.05 -0.13 -0.04 1.69 1.50 2h3aA4 LYS 18 HD3 0.10 -0.05 -0.06 -0.04 1.68 1.63 2h3aA4 LYS 18 HE2 -0.08 -0.19 -0.00 -0.04 2.99 2.67 2h3aA4 LYS 18 HE3 -0.11 0.11 -0.06 -0.04 2.99 2.89 2h3aA4 ALA 19 H -0.36 0.65 -0.36 -0.55 8.40 7.78 2h3aA4 ALA 19 HA -0.14 -0.03 0.27 -0.75 4.34 3.68 2h3aA4 ALA 19 HB3 -0.32 -0.01 -0.05 -0.04 1.41 0.98 2h3aA4 TYR 20 H -0.26 0.30 -0.68 -0.55 8.29 7.10 2h3aA4 TYR 20 HA -0.03 0.10 0.67 -0.75 4.56 4.54 2h3aA4 TYR 20 HB2 -0.04 0.07 0.14 -0.04 3.06 3.19 2h3aA4 TYR 20 HB3 -0.02 -0.05 0.01 -0.04 2.98 2.88 2h3aA4 TYR 20 HD2 -0.03 -0.01 0.02 -0.04 7.15 7.09 2h3aA4 TYR 20 HE2 -0.02 -0.08 -0.01 -0.04 6.85 6.70 2h3aA4 ASP 21 H 0.05 0.08 0.05 -0.55 8.40 8.04 2h3aA4 ASP 21 HA 0.01 0.04 0.29 -0.75 4.63 4.22 2h3aA4 ASP 21 HB2 0.04 0.30 0.59 -0.04 2.71 3.59 2h3aA4 ASP 21 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.64 2h3aA4 VAL 22 H -0.01 0.11 0.05 -0.55 8.24 7.84 2h3aA4 VAL 22 HA 0.02 -0.04 0.42 -0.75 4.13 3.78 2h3aA4 VAL 22 HB 0.04 0.27 -0.38 -0.04 2.12 2.01 2h3aA4 VAL 22 HG13 0.06 0.04 -0.01 -0.04 0.97 1.01 2h3aA4 VAL 22 HG23 0.03 -0.04 -0.01 -0.04 0.95 0.89 2h3aA4 ASN 23 H 0.03 0.15 0.08 -0.55 8.53 8.24 2h3aA4 ASN 23 HA -0.04 0.08 0.47 -0.75 4.76 4.51 2h3aA4 ASN 23 HB2 0.09 -0.14 0.27 -0.04 2.88 3.06 2h3aA4 ASN 23 HB3 0.26 0.07 0.15 -0.04 2.79 3.23 2h3aA4 ASN 23 HD21 0.06 -0.04 0.10 -0.04 7.03 7.11 2h3aA4 ASN 23 HD22 0.07 0.10 0.03 -0.04 7.74 7.90 2h3aA4 ILE 24 H 0.08 0.04 0.17 -0.55 8.25 7.98 2h3aA4 ILE 24 HA 0.05 0.24 0.71 -0.75 4.18 4.43 2h3aA4 ILE 24 HB 0.05 -0.00 0.08 -0.04 1.89 1.98 2h3aA4 ILE 24 HG12 0.11 0.07 -0.05 -0.04 1.49 1.57 2h3aA4 ILE 24 HG13 0.19 0.03 -0.46 -0.04 1.21 0.92 2h3aA4 ILE 24 HG23 0.06 0.07 0.06 -0.04 0.93 1.08 2h3aA4 ILE 24 HD13 0.10 0.01 0.02 -0.04 0.88 0.97 2h3aA4 SER 25 H 0.04 -0.01 0.13 -0.55 8.46 8.08 2h3aA4 SER 25 HA 0.02 0.13 0.40 -0.75 4.49 4.29 2h3aA4 SER 25 HB2 0.02 0.13 0.06 -0.04 3.95 4.11 2h3aA4 SER 25 HB3 0.03 0.03 0.17 -0.04 3.93 4.12 2h3aA4 GLY 26 H 0.02 0.07 -0.13 -0.55 8.43 7.85 2h3aA4 GLY 26 HA2 0.02 0.16 0.57 -0.51 4.01 4.26 2h3aA4 GLY 26 HA3 0.02 0.09 0.25 -0.51 4.01 3.85 2h3aA4 LEU 27 H 0.03 -0.09 -0.36 -0.55 8.37 7.40 2h3aA4 LEU 27 HA 0.02 0.10 0.38 -0.75 4.35 4.10 2h3aA4 LEU 27 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 2h3aA4 LEU 27 HB3 0.04 -0.11 0.22 -0.04 1.64 1.74 2h3aA4 LEU 27 HG 0.03 -0.02 -0.12 -0.04 1.64 1.49 2h3aA4 LEU 27 HD13 0.02 0.00 0.02 -0.04 0.93 0.94 2h3aA4 LEU 27 HD23 0.03 0.06 0.06 -0.04 0.89 1.00 2h3aA4 VAL 28 H 0.03 0.68 0.08 -0.55 8.24 8.48 2h3aA4 VAL 28 HA 0.02 0.04 0.39 -0.75 4.13 3.83 2h3aA4 VAL 28 HB 0.02 0.18 0.14 -0.04 2.12 2.42 2h3aA4 VAL 28 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 2h3aA4 VAL 28 HG23 0.03 -0.03 0.02 -0.04 0.95 0.93 2h3aA4 SER 29 H 0.02 0.34 -0.08 -0.55 8.46 8.20 2h3aA4 SER 29 HA 0.01 0.02 0.35 -0.75 4.49 4.12 2h3aA4 SER 29 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 2h3aA4 SER 29 HB3 0.01 0.01 0.16 -0.04 3.93 4.07 2h3aA4 THR 30 H 0.02 0.49 -0.32 -0.55 8.28 7.91 2h3aA4 THR 30 HA 0.01 0.05 0.56 -0.75 4.39 4.26 2h3aA4 THR 30 HB 0.01 0.18 0.17 -0.04 4.32 4.65 2h3aA4 THR 30 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 2h3aA4 THR 31 H 0.02 0.78 0.08 -0.55 8.28 8.60 2h3aA4 THR 31 HA 0.01 -0.00 0.47 -0.75 4.39 4.12 2h3aA4 THR 31 HB 0.02 0.04 0.15 -0.04 4.32 4.48 2h3aA4 THR 31 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.16 2h3aA4 MET 32 H 0.01 0.91 -0.13 -0.55 8.47 8.71 2h3aA4 MET 32 HA 0.01 -0.02 0.35 -0.75 4.52 4.11 2h3aA4 MET 32 HB2 0.01 0.18 0.13 -0.04 2.15 2.43 2h3aA4 MET 32 HB3 0.01 -0.04 -0.03 -0.04 2.03 1.94 2h3aA4 MET 32 HG2 0.01 -0.05 -0.04 -0.04 2.63 2.51 2h3aA4 MET 32 HG3 0.01 -0.13 -0.56 -0.04 2.56 1.84 2h3aA4 MET 32 HE3 0.01 -0.02 -0.08 -0.04 2.10 1.97 2h3aA4 GLN 33 H 0.01 0.44 -0.22 -0.55 8.47 8.16 2h3aA4 GLN 33 HA 0.01 0.02 0.42 -0.75 4.36 4.06 2h3aA4 GLN 33 HB2 0.01 -0.04 0.13 -0.04 2.15 2.21 2h3aA4 GLN 33 HB3 0.01 0.12 0.22 -0.04 2.02 2.34 2h3aA4 GLN 33 HG2 0.01 0.13 0.05 -0.04 2.40 2.55 2h3aA4 GLN 33 HG3 0.01 -0.06 -0.20 -0.04 2.39 2.09 2h3aA4 GLN 33 HE21 0.01 0.03 0.03 -0.04 6.97 6.99 2h3aA4 GLN 33 HE22 0.01 -0.06 0.03 -0.04 7.69 7.63 2h3aA4 ASN 34 H 0.01 0.35 -0.30 -0.55 8.53 8.05 2h3aA4 ASN 34 HA 0.01 0.06 0.59 -0.75 4.76 4.66 2h3aA4 ASN 34 HB2 0.00 -0.03 0.11 -0.04 2.88 2.92 2h3aA4 ASN 34 HB3 0.01 0.07 0.19 -0.04 2.79 3.02 2h3aA4 ASN 34 HD21 0.01 -0.05 0.13 -0.04 7.03 7.07 2h3aA4 ASN 34 HD22 0.01 -0.04 0.02 -0.04 7.74 7.68 2h3aA4 GLU 35 H 0.01 0.95 0.12 -0.55 8.60 9.14 2h3aA4 GLU 35 HA 0.00 0.02 0.46 -0.75 4.29 4.02 2h3aA4 GLU 35 HB2 0.00 -0.00 0.05 -0.04 2.09 2.10 2h3aA4 GLU 35 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 2h3aA4 GLU 35 HG2 0.00 -0.02 -0.06 -0.04 2.34 2.22 2h3aA4 GLU 35 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.32 2h3aA4 ALA 36 H 0.01 0.55 -0.29 -0.55 8.40 8.12 2h3aA4 ALA 36 HA 0.01 0.00 0.47 -0.75 4.34 4.06 2h3aA4 ALA 36 HB3 0.01 -0.04 0.07 -0.04 1.41 1.41 2h3aA4 ARG 37 H 0.01 0.40 -0.16 -0.55 8.46 8.16 2h3aA4 ARG 37 HA 0.00 0.01 0.46 -0.75 4.34 4.06 2h3aA4 ARG 37 HB2 0.00 0.15 0.29 -0.04 1.90 2.30 2h3aA4 ARG 37 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.71 2h3aA4 ARG 37 HG2 0.00 -0.04 0.04 -0.04 1.67 1.64 2h3aA4 ARG 37 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 2h3aA4 ARG 37 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 2h3aA4 ARG 37 HD3 0.00 -0.00 0.04 -0.04 3.22 3.22 2h3aA4 ARG 38 H 0.00 0.54 0.05 -0.55 8.46 8.51 2h3aA4 ARG 38 HA -0.00 0.04 0.61 -0.75 4.34 4.23 2h3aA4 ARG 38 HB2 0.00 0.02 0.17 -0.04 1.90 2.05 2h3aA4 ARG 38 HB3 -0.00 0.03 0.03 -0.04 1.80 1.82 2h3aA4 ARG 38 HG2 -0.00 0.02 0.10 -0.04 1.67 1.75 2h3aA4 ARG 38 HG3 -0.00 -0.07 0.04 -0.04 1.67 1.59 2h3aA4 ARG 38 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.12 2h3aA4 ARG 38 HD3 -0.00 0.09 -0.02 -0.04 3.22 3.24 2h3aA4 LEU 39 H -0.00 0.09 -0.09 -0.55 8.37 7.82 2h3aA4 LEU 39 HA -0.00 0.03 0.41 -0.75 4.35 4.04 2h3aA4 LEU 39 HB2 -0.00 0.07 -0.41 -0.04 1.64 1.26 2h3aA4 LEU 39 HB3 -0.00 -0.08 0.09 -0.04 1.64 1.60 2h3aA4 LEU 39 HG 0.00 0.09 0.08 -0.04 1.64 1.78 2h3aA4 LEU 39 HD13 -0.00 -0.03 0.02 -0.04 0.93 0.88 2h3aA4 LEU 39 HD23 -0.00 -0.03 0.08 -0.04 0.89 0.89 2h3aA4 ARG 40 H -0.01 0.22 0.22 -0.55 8.46 8.34 2h3aA4 ARG 40 HA -0.02 0.04 0.35 -0.75 4.34 3.96 2h3aA4 ARG 40 HB2 -0.02 -0.13 0.19 -0.04 1.90 1.89 2h3aA4 ARG 40 HB3 -0.01 0.29 0.31 -0.04 1.80 2.34 2h3aA4 ARG 40 HG2 -0.01 0.01 -0.30 -0.04 1.67 1.32 2h3aA4 ARG 40 HG3 -0.02 -0.08 -0.26 -0.04 1.67 1.27 2h3aA4 ARG 40 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2h3aA4 ARG 40 HD3 -0.02 -0.09 -0.07 -0.04 3.22 3.00 2h3aA4 ALA 41 H -0.03 0.09 0.15 -0.55 8.40 8.07 2h3aA4 ALA 41 HA -0.03 0.08 0.56 -0.75 4.34 4.20 2h3aA4 ALA 41 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 2h3aA4 GLU 42 H -0.05 0.08 0.17 -0.55 8.60 8.25 2h3aA4 GLU 42 HA -0.05 0.21 0.85 -0.75 4.29 4.54 2h3aA4 GLU 42 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 2h3aA4 GLU 42 HB3 -0.03 0.11 0.12 -0.04 1.99 2.15 2h3aA4 GLU 42 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.31 2h3aA4 GLU 42 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 2h3aA4 ARG 43 H -0.07 0.12 0.14 -0.55 8.46 8.10 2h3aA4 ARG 43 HA -0.41 0.20 0.79 -0.75 4.34 4.17 2h3aA4 ARG 43 HB2 -0.13 -0.02 -0.08 -0.04 1.90 1.63 2h3aA4 ARG 43 HB3 -0.14 0.06 0.11 -0.04 1.80 1.79 2h3aA4 ARG 43 HG2 -0.20 0.00 0.00 -0.04 1.67 1.44 2h3aA4 ARG 43 HG3 -0.45 -0.04 0.13 -0.04 1.67 1.27 2h3aA4 ARG 43 HD2 -0.32 0.32 0.07 -0.04 3.22 3.25 2h3aA4 ARG 43 HD3 -0.30 -0.02 -0.00 -0.04 3.22 2.85 2h3aA4 TRP 44 H -0.36 0.21 0.20 -0.55 7.97 7.47 2h3aA4 TRP 44 HA -0.00 0.19 0.84 -0.75 4.62 4.89 2h3aA4 TRP 44 HB2 -0.00 0.01 0.09 -0.04 3.23 3.28 2h3aA4 TRP 44 HB3 -0.00 0.07 -0.08 -0.04 3.23 3.18 2h3aA4 TRP 44 HD1 0.00 0.00 -0.23 -0.04 7.22 6.95 2h3aA4 TRP 44 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 2h3aA4 TRP 44 HE3 -0.00 0.03 -0.08 -0.04 7.59 7.50 2h3aA4 TRP 44 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 2h3aA4 TRP 44 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 2h3aA4 TRP 44 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2h3aA4 LYS 45 H 0.22 0.29 0.22 -0.55 8.42 8.59 2h3aA4 LYS 45 HA 0.17 0.06 0.47 -0.75 4.32 4.26 2h3aA4 LYS 45 HB2 0.10 -0.07 -0.33 -0.04 1.87 1.53 2h3aA4 LYS 45 HB3 0.07 0.13 -0.02 -0.04 1.79 1.93 2h3aA4 LYS 45 HG2 0.08 -0.04 0.12 -0.04 1.46 1.57 2h3aA4 LYS 45 HG3 0.14 0.20 0.31 -0.04 1.46 2.07 2h3aA4 LYS 45 HD2 0.05 -0.05 -0.04 -0.04 1.69 1.60 2h3aA4 LYS 45 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 2h3aA4 LYS 45 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 2h3aA4 LYS 45 HE3 0.08 0.11 -0.33 -0.04 2.99 2.81 2h3aA4 VAL 46 H 0.05 0.12 0.17 -0.55 8.24 8.03 2h3aA4 VAL 46 HA 0.01 0.21 0.91 -0.75 4.13 4.50 2h3aA4 VAL 46 HB -0.01 -0.02 0.02 -0.04 2.12 2.07 2h3aA4 VAL 46 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.82 2h3aA4 VAL 46 HG23 -0.02 0.04 0.10 -0.04 0.95 1.03 2h3aA4 GLU 47 H -0.00 0.26 0.22 -0.55 8.60 8.52 2h3aA4 GLU 47 HA 0.00 0.12 0.56 -0.75 4.29 4.21 2h3aA4 GLU 47 HB2 -0.00 -0.01 -0.06 -0.04 2.09 1.98 2h3aA4 GLU 47 HB3 0.00 0.08 0.10 -0.04 1.99 2.13 2h3aA4 GLU 47 HG2 0.01 -0.12 -0.82 -0.04 2.34 1.37 2h3aA4 GLU 47 HG3 0.00 0.00 -0.10 -0.04 2.34 2.20 2h3aA4 ASN 48 H -0.00 0.25 0.16 -0.55 8.53 8.40 2h3aA4 ASN 48 HA -0.01 0.05 0.39 -0.75 4.76 4.43 2h3aA4 ASN 48 HB2 -0.01 0.32 0.26 -0.04 2.88 3.42 2h3aA4 ASN 48 HB3 -0.00 -0.04 -0.15 -0.04 2.79 2.56 2h3aA4 ASN 48 HD21 -0.01 0.07 0.14 -0.04 7.03 7.19 2h3aA4 ASN 48 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 2h3aA4 GLN 49 H -0.00 0.25 0.17 -0.55 8.47 8.33 2h3aA4 GLN 49 HA -0.00 0.04 0.40 -0.75 4.36 4.04 2h3aA4 GLN 49 HB2 -0.00 0.03 0.01 -0.04 2.15 2.15 2h3aA4 GLN 49 HB3 -0.00 0.17 0.29 -0.04 2.02 2.44 2h3aA4 GLN 49 HG2 -0.01 0.04 -0.16 -0.04 2.40 2.23 2h3aA4 GLN 49 HG3 -0.01 -0.22 -0.53 -0.04 2.39 1.59 2h3aA4 GLN 49 HE21 -0.01 -0.01 -0.09 -0.04 6.97 6.82 2h3aA4 GLN 49 HE22 -0.01 0.00 -0.08 -0.04 7.69 7.57 2h3aA4 GLU 50 H -0.00 0.21 0.19 -0.55 8.60 8.45 2h3aA4 GLU 50 HA -0.00 0.21 0.97 -0.75 4.29 4.71 2h3aA4 GLU 50 HB2 -0.00 -0.00 0.07 -0.04 2.09 2.12 2h3aA4 GLU 50 HB3 -0.00 0.01 0.00 -0.04 1.99 1.95 2h3aA4 GLU 50 HG2 -0.00 0.10 -0.19 -0.04 2.34 2.20 2h3aA4 GLU 50 HG3 -0.00 0.00 -0.08 -0.04 2.34 2.21 2h3aA4 GLY 51 H -0.00 0.23 0.12 -0.55 8.43 8.24 2h3aA4 GLY 51 HA2 0.00 0.08 0.57 -0.51 4.01 4.15 2h3aA4 GLY 51 HA3 -0.00 0.07 0.27 -0.51 4.01 3.85 2h3aA4 MET 52 H 0.00 0.19 0.05 -0.55 8.47 8.17 2h3aA4 MET 52 HA 0.00 0.12 0.47 -0.75 4.52 4.36 2h3aA4 MET 52 HB2 0.00 0.05 0.13 -0.04 2.15 2.29 2h3aA4 MET 52 HB3 0.00 0.00 0.10 -0.04 2.03 2.10 2h3aA4 MET 52 HG2 0.00 -0.00 0.07 -0.04 2.63 2.66 2h3aA4 MET 52 HG3 0.00 0.04 0.08 -0.04 2.56 2.64 2h3aA4 MET 52 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 2h3aA4 VAL 53 H 0.00 0.72 -0.05 -0.55 8.24 8.36 2h3aA4 VAL 53 HA 0.00 0.03 0.41 -0.75 4.13 3.81 2h3aA4 VAL 53 HB -0.00 -0.01 -0.00 -0.04 2.12 2.07 2h3aA4 VAL 53 HG13 -0.00 -0.01 0.11 -0.04 0.97 1.03 2h3aA4 VAL 53 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 2h3aA4 GLU 54 H 0.00 0.15 0.15 -0.55 8.60 8.35 2h3aA4 GLU 54 HA 0.01 0.07 0.46 -0.75 4.29 4.07 2h3aA4 GLU 54 HB2 0.01 -0.00 0.18 -0.04 2.09 2.23 2h3aA4 GLU 54 HB3 0.01 0.01 0.25 -0.04 1.99 2.22 2h3aA4 GLU 54 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2h3aA4 GLU 54 HG3 0.01 -0.00 0.01 -0.04 2.34 2.31 2h3aA4 VAL 55 H 0.01 0.44 0.16 -0.55 8.24 8.29 2h3aA4 VAL 55 HA 0.01 0.14 0.56 -0.75 4.13 4.09 2h3aA4 VAL 55 HB -0.00 0.02 0.00 -0.04 2.12 2.10 2h3aA4 VAL 55 HG13 -0.00 0.06 0.13 -0.04 0.97 1.12 2h3aA4 VAL 55 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2h3aA4 ALA 56 H 0.00 0.06 0.13 -0.55 8.40 8.05 2h3aA4 ALA 56 HA 0.02 0.01 0.36 -0.75 4.34 3.97 2h3aA4 ALA 56 HB3 0.04 0.06 0.07 -0.04 1.41 1.54 2h3aA4 ARG 57 H -0.00 -0.07 0.02 -0.55 8.46 7.85 2h3aA4 ARG 57 HA 0.05 0.15 0.35 -0.75 4.34 4.14 2h3aA4 ARG 57 HB2 0.01 0.00 0.06 -0.04 1.90 1.93 2h3aA4 ARG 57 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 2h3aA4 ARG 57 HG2 -0.07 0.01 -0.44 -0.04 1.67 1.13 2h3aA4 ARG 57 HG3 -0.04 0.02 -0.05 -0.04 1.67 1.56 2h3aA4 ARG 57 HD2 -0.08 0.02 -0.04 -0.04 3.22 3.09 2h3aA4 ARG 57 HD3 -0.04 -0.07 0.05 -0.04 3.22 3.12 2h3aA4 PHE 58 H 0.10 0.11 -0.01 -0.55 8.34 8.00 2h3aA4 PHE 58 HA 0.00 -0.02 0.37 -0.75 4.62 4.21 2h3aA4 PHE 58 HB2 -0.00 0.17 -0.45 -0.04 3.15 2.82 2h3aA4 PHE 58 HB3 0.00 -0.01 0.11 -0.04 3.06 3.12 2h3aA4 PHE 58 HD2 0.00 0.04 -0.09 -0.04 7.28 7.19 2h3aA4 PHE 58 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 2h3aA4 PHE 58 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.24 2h3aA4 ILE 59 H 0.10 0.10 -0.03 -0.55 8.25 7.87 2h3aA4 ILE 59 HA 0.12 0.19 0.70 -0.75 4.18 4.43 2h3aA4 ILE 59 HB 0.05 -0.05 0.13 -0.04 1.89 1.97 2h3aA4 ILE 59 HG12 0.08 -0.04 -0.61 -0.04 1.49 0.88 2h3aA4 ILE 59 HG13 0.04 -0.02 -0.04 -0.04 1.21 1.15 2h3aA4 ILE 59 HG23 0.04 0.00 -0.03 -0.04 0.93 0.90 2h3aA4 ILE 59 HD13 0.05 0.03 0.11 -0.04 0.88 1.03 2h3aA4 GLU 60 H 0.04 0.27 0.20 -0.55 8.60 8.57 2h3aA4 GLU 60 HA 0.04 0.10 0.52 -0.75 4.29 4.20 2h3aA4 GLU 60 HB2 0.04 0.13 -0.26 -0.04 2.09 1.95 2h3aA4 GLU 60 HB3 0.02 0.02 -0.13 -0.04 1.99 1.87 2h3aA4 GLU 60 HG2 0.02 0.04 -0.02 -0.04 2.34 2.35 2h3aA4 GLU 60 HG3 0.02 -0.04 -0.07 -0.04 2.34 2.21 2h3aA4 MET 61 H 0.01 0.12 0.10 -0.55 8.47 8.16 2h3aA4 MET 61 HA -0.00 0.16 0.73 -0.75 4.52 4.65 2h3aA4 MET 61 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 2h3aA4 MET 61 HB3 0.00 -0.09 0.25 -0.04 2.03 2.16 2h3aA4 MET 61 HG2 -0.00 0.03 -0.06 -0.04 2.63 2.55 2h3aA4 MET 61 HG3 -0.01 0.00 0.00 -0.04 2.56 2.51 2h3aA4 MET 61 HE3 0.00 -0.00 -0.13 -0.04 2.10 1.93 2h3aA4 ASN 62 H 0.01 0.22 0.19 -0.55 8.53 8.40 2h3aA4 ASN 62 HA 0.02 0.08 0.30 -0.75 4.76 4.40 2h3aA4 ASN 62 HB2 0.01 0.12 -0.47 -0.04 2.88 2.50 2h3aA4 ASN 62 HB3 0.02 0.01 -0.12 -0.04 2.79 2.66 2h3aA4 ASN 62 HD21 0.01 0.24 0.17 -0.04 7.03 7.41 2h3aA4 ASN 62 HD22 0.01 -0.04 0.08 -0.04 7.74 7.74 2h3aA4 GLY 63 H 0.03 0.20 0.12 -0.55 8.43 8.24 2h3aA4 GLY 63 HA2 0.05 0.13 0.84 -0.51 4.01 4.51 2h3aA4 GLY 63 HA3 0.07 0.06 0.31 -0.51 4.01 3.93 2h3aA4 SER 64 H 0.04 0.19 0.11 -0.55 8.46 8.25 2h3aA4 SER 64 HA 0.03 0.05 0.34 -0.75 4.49 4.16 2h3aA4 SER 64 HB2 -0.01 0.00 0.21 -0.04 3.95 4.12 2h3aA4 SER 64 HB3 -0.02 0.03 0.10 -0.04 3.93 4.00 2h3aA4 PHE 65 H 0.13 0.45 0.32 -0.55 8.34 8.68 2h3aA4 PHE 65 HA -0.01 0.12 0.76 -0.75 4.62 4.73 2h3aA4 PHE 65 HB2 -0.01 -0.04 -0.28 -0.04 3.15 2.79 2h3aA4 PHE 65 HB3 -0.01 -0.00 0.15 -0.04 3.06 3.15 2h3aA4 PHE 65 HD2 -0.01 -0.04 -0.17 -0.04 7.28 7.02 2h3aA4 PHE 65 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 2h3aA4 PHE 65 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2h3aA4 ALA 66 H -0.02 0.25 -0.07 -0.55 8.40 8.02 2h3aA4 ALA 66 HA 0.11 0.08 0.74 -0.75 4.34 4.52 2h3aA4 ALA 66 HB3 0.03 0.02 -0.04 -0.04 1.41 1.38 2h3aA4 ASP 67 H 0.11 0.12 0.05 -0.55 8.40 8.13 2h3aA4 ASP 67 HA 0.01 0.16 0.53 -0.75 4.63 4.58 2h3aA4 ASP 67 HB2 0.06 -0.08 0.13 -0.04 2.71 2.79 2h3aA4 ASP 67 HB3 0.03 0.03 -0.06 -0.04 2.70 2.66 2h3aA4 GLU 68 H 0.02 -0.01 0.02 -0.55 8.60 8.09 2h3aA4 GLU 68 HA -0.00 -0.04 0.28 -0.75 4.29 3.77 2h3aA4 GLU 68 HB2 0.00 0.23 0.09 -0.04 2.09 2.37 2h3aA4 GLU 68 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2h3aA4 GLU 68 HG2 0.01 -0.07 -0.60 -0.04 2.34 1.63 2h3aA4 GLU 68 HG3 0.00 0.04 -0.13 -0.04 2.34 2.21 2h3aA4 ASN 69 H -0.01 -0.03 -0.06 -0.55 8.53 7.88 2h3aA4 ASN 69 HA -0.00 0.27 0.60 -0.75 4.76 4.87 2h3aA4 ASN 69 HB2 -0.02 -0.01 0.14 -0.04 2.88 2.94 2h3aA4 ASN 69 HB3 -0.01 0.08 0.01 -0.04 2.79 2.83 2h3aA4 ASN 69 HD21 -0.06 0.04 0.11 -0.04 7.03 7.07 2h3aA4 ASN 69 HD22 -0.09 0.09 0.03 -0.04 7.74 7.73 2h3aA4 LYS 70 H -0.04 -0.04 0.11 -0.55 8.42 7.90 2h3aA4 LYS 70 HA -0.01 0.10 0.36 -0.75 4.32 4.02 2h3aA4 LYS 70 HB2 0.01 0.05 -0.47 -0.04 1.87 1.42 2h3aA4 LYS 70 HB3 0.03 0.03 -0.21 -0.04 1.79 1.60 2h3aA4 LYS 70 HG2 0.01 0.14 0.14 -0.04 1.46 1.72 2h3aA4 LYS 70 HG3 0.03 0.01 -0.02 -0.04 1.46 1.43 2h3aA4 LYS 70 HD2 0.02 -0.05 0.11 -0.04 1.69 1.73 2h3aA4 LYS 70 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 2h3aA4 LYS 70 HE2 0.06 -0.04 -0.35 -0.04 2.99 2.62 2h3aA4 LYS 70 HE3 0.07 -0.14 0.01 -0.04 2.99 2.89 2h3aA4 ASP 71 H -0.05 0.04 0.10 -0.55 8.40 7.95 2h3aA4 ASP 71 HA -0.20 0.03 0.40 -0.75 4.63 4.11 2h3aA4 ASP 71 HB2 -0.19 0.12 -0.34 -0.04 2.71 2.27 2h3aA4 ASP 71 HB3 -0.52 0.03 0.17 -0.04 2.70 2.34 2h3aA4 TRP 72 H 0.03 0.40 0.16 -0.55 7.97 8.01 2h3aA4 TRP 72 HA 0.00 0.22 0.64 -0.75 4.62 4.73 2h3aA4 TRP 72 HB2 0.00 0.02 0.05 -0.04 3.23 3.26 2h3aA4 TRP 72 HB3 0.00 0.02 0.05 -0.04 3.23 3.27 2h3aA4 TRP 72 HD1 0.00 0.17 0.05 -0.04 7.22 7.41 2h3aA4 TRP 72 HE1 0.00 -0.01 -0.03 -0.04 10.20 10.12 2h3aA4 TRP 72 HE3 0.00 0.01 -0.01 -0.04 7.59 7.55 2h3aA4 TRP 72 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.38 2h3aA4 TRP 72 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 2h3aA4 TRP 72 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14