============================================================================= 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 -10.612 -5.957 0.577 -99.200 -91.000 TYR 20 0.840 -16.009 2.901 -0.611 -99.200 -91.000 TRP 44 1.040 3.323 11.083 -1.105 -99.200 -91.000 TRP6 44 1.020 2.250 12.036 0.768 -99.200 -91.000 PHE 58 1.000 -33.296 0.042 1.049 -99.200 -91.000 PHE 65 1.000 -52.283 11.316 -13.608 -99.200 -91.000 TRP 72 1.040 -70.853 10.446 -3.691 -99.200 -91.000 TRP6 72 1.020 -71.435 10.593 -1.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3aA16 MET 1 HA 0.00 -0.13 0.21 -0.75 4.52 3.85 2h3aA16 MET 1 HB2 -0.00 0.02 -0.04 -0.04 2.15 2.09 2h3aA16 MET 1 HB3 -0.00 -0.02 0.04 -0.04 2.03 2.01 2h3aA16 MET 1 HG2 -0.00 0.00 0.05 -0.04 2.63 2.65 2h3aA16 MET 1 HG3 -0.00 -0.00 -0.01 -0.04 2.56 2.51 2h3aA16 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2h3aA16 LYS 2 H 0.00 0.04 0.06 -0.55 8.42 7.97 2h3aA16 LYS 2 HA 0.00 -0.03 0.34 -0.75 4.32 3.87 2h3aA16 LYS 2 HB2 -0.00 -0.01 0.06 -0.04 1.87 1.88 2h3aA16 LYS 2 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 2h3aA16 LYS 2 HG2 0.00 0.00 0.08 -0.04 1.46 1.50 2h3aA16 LYS 2 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2h3aA16 LYS 2 HD2 0.00 -0.00 0.07 -0.04 1.69 1.71 2h3aA16 LYS 2 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 2h3aA16 LYS 2 HE2 0.00 -0.02 0.03 -0.04 2.99 2.97 2h3aA16 LYS 2 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 2h3aA16 GLN 3 H -0.00 0.09 0.14 -0.55 8.47 8.15 2h3aA16 GLN 3 HA -0.00 0.19 0.94 -0.75 4.36 4.73 2h3aA16 GLN 3 HB2 -0.00 0.14 0.04 -0.04 2.15 2.29 2h3aA16 GLN 3 HB3 -0.00 -0.07 0.16 -0.04 2.02 2.07 2h3aA16 GLN 3 HG2 -0.00 -0.03 -0.08 -0.04 2.40 2.25 2h3aA16 GLN 3 HG3 -0.00 -0.05 -0.52 -0.04 2.39 1.78 2h3aA16 GLN 3 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 2h3aA16 GLN 3 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.64 2h3aA16 ARG 4 H -0.00 0.25 0.09 -0.55 8.46 8.24 2h3aA16 ARG 4 HA -0.01 0.04 0.55 -0.75 4.34 4.17 2h3aA16 ARG 4 HB2 -0.01 0.04 0.09 -0.04 1.90 1.98 2h3aA16 ARG 4 HB3 -0.01 0.00 0.12 -0.04 1.80 1.87 2h3aA16 ARG 4 HG2 -0.01 -0.02 -0.16 -0.04 1.67 1.44 2h3aA16 ARG 4 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 2h3aA16 ARG 4 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.18 2h3aA16 ARG 4 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2h3aA16 ILE 5 H -0.01 0.24 0.22 -0.55 8.25 8.16 2h3aA16 ILE 5 HA -0.01 0.18 0.95 -0.75 4.18 4.55 2h3aA16 ILE 5 HB -0.01 0.04 0.01 -0.04 1.89 1.89 2h3aA16 ILE 5 HG12 -0.01 -0.05 -0.44 -0.04 1.49 0.95 2h3aA16 ILE 5 HG13 -0.01 0.02 -0.08 -0.04 1.21 1.11 2h3aA16 ILE 5 HG23 -0.00 0.05 -0.07 -0.04 0.93 0.87 2h3aA16 ILE 5 HD13 -0.00 -0.02 0.07 -0.04 0.88 0.89 2h3aA16 THR 6 H -0.02 0.27 0.11 -0.55 8.28 8.09 2h3aA16 THR 6 HA -0.05 0.17 1.05 -0.75 4.39 4.80 2h3aA16 THR 6 HB -0.05 0.02 -0.07 -0.04 4.32 4.18 2h3aA16 THR 6 HG23 -0.03 0.02 -0.14 -0.04 1.22 1.03 2h3aA16 VAL 7 H -0.08 0.17 0.07 -0.55 8.24 7.85 2h3aA16 VAL 7 HA -0.05 0.19 0.80 -0.75 4.13 4.32 2h3aA16 VAL 7 HB -0.03 0.09 0.01 -0.04 2.12 2.15 2h3aA16 VAL 7 HG13 -0.03 -0.00 0.02 -0.04 0.97 0.92 2h3aA16 VAL 7 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 2h3aA16 THR 8 H -0.06 0.26 0.08 -0.55 8.28 8.01 2h3aA16 THR 8 HA -0.12 0.02 0.51 -0.75 4.39 4.05 2h3aA16 THR 8 HB -0.05 0.08 0.10 -0.04 4.32 4.40 2h3aA16 THR 8 HG23 -0.05 0.02 0.01 -0.04 1.22 1.15 2h3aA16 VAL 9 H -0.22 0.22 0.27 -0.55 8.24 7.96 2h3aA16 VAL 9 HA -0.03 0.12 0.68 -0.75 4.13 4.14 2h3aA16 VAL 9 HB 0.00 0.04 0.24 -0.04 2.12 2.36 2h3aA16 VAL 9 HG13 0.09 -0.03 0.16 -0.04 0.97 1.16 2h3aA16 VAL 9 HG23 -0.23 0.10 0.05 -0.04 0.95 0.83 2h3aA16 ASP 10 H 0.08 -0.02 0.11 -0.55 8.40 8.03 2h3aA16 ASP 10 HA 0.06 0.01 0.31 -0.75 4.63 4.26 2h3aA16 ASP 10 HB2 0.01 -0.07 -0.12 -0.04 2.71 2.49 2h3aA16 ASP 10 HB3 -0.00 0.29 0.45 -0.04 2.70 3.40 2h3aA16 SER 11 H 0.02 -0.20 -0.38 -0.55 8.46 7.36 2h3aA16 SER 11 HA 0.01 0.27 0.85 -0.75 4.49 4.86 2h3aA16 SER 11 HB2 -0.00 0.06 -0.13 -0.04 3.95 3.84 2h3aA16 SER 11 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 2h3aA16 ASP 12 H 0.01 0.05 0.09 -0.55 8.40 8.00 2h3aA16 ASP 12 HA -0.00 0.17 0.36 -0.75 4.63 4.41 2h3aA16 ASP 12 HB2 0.03 -0.33 0.21 -0.04 2.71 2.58 2h3aA16 ASP 12 HB3 0.01 0.13 0.08 -0.04 2.70 2.88 2h3aA16 SER 13 H 0.06 -0.05 0.09 -0.55 8.46 8.01 2h3aA16 SER 13 HA 0.02 0.11 0.31 -0.75 4.49 4.17 2h3aA16 SER 13 HB2 -0.00 -0.03 -0.21 -0.04 3.95 3.66 2h3aA16 SER 13 HB3 -0.01 -0.02 0.23 -0.04 3.93 4.09 2h3aA16 TYR 14 H 0.16 -0.02 0.17 -0.55 8.29 8.05 2h3aA16 TYR 14 HA -0.03 0.23 0.61 -0.75 4.56 4.62 2h3aA16 TYR 14 HB2 -0.03 0.12 0.13 -0.04 3.06 3.24 2h3aA16 TYR 14 HB3 -0.03 -0.17 0.23 -0.04 2.98 2.97 2h3aA16 TYR 14 HD2 -0.04 -0.05 0.02 -0.04 7.15 7.05 2h3aA16 TYR 14 HE2 -0.04 -0.00 -0.00 -0.04 6.85 6.76 2h3aA16 GLN 15 H 0.04 0.02 0.02 -0.55 8.47 8.00 2h3aA16 GLN 15 HA -0.64 0.06 0.36 -0.75 4.36 3.38 2h3aA16 GLN 15 HB2 -0.06 0.09 0.00 -0.04 2.15 2.13 2h3aA16 GLN 15 HB3 -0.09 0.11 0.03 -0.04 2.02 2.03 2h3aA16 GLN 15 HG2 0.08 0.11 0.03 -0.04 2.40 2.58 2h3aA16 GLN 15 HG3 0.20 -0.24 0.10 -0.04 2.39 2.41 2h3aA16 GLN 15 HE21 0.08 -0.36 -0.08 -0.04 6.97 6.57 2h3aA16 GLN 15 HE22 0.03 0.27 -0.24 -0.04 7.69 7.71 2h3aA16 LEU 16 H -0.11 0.10 -0.39 -0.55 8.37 7.42 2h3aA16 LEU 16 HA -0.07 0.09 0.30 -0.75 4.35 3.92 2h3aA16 LEU 16 HB2 -0.05 0.03 0.03 -0.04 1.64 1.61 2h3aA16 LEU 16 HB3 -0.02 0.05 -0.09 -0.04 1.64 1.54 2h3aA16 LEU 16 HG -0.02 0.05 0.06 -0.04 1.64 1.69 2h3aA16 LEU 16 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 2h3aA16 LEU 16 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 2h3aA16 LEU 17 H -0.26 0.28 -0.50 -0.55 8.37 7.34 2h3aA16 LEU 17 HA -0.48 0.09 0.65 -0.75 4.35 3.85 2h3aA16 LEU 17 HB2 -0.21 0.01 0.31 -0.04 1.64 1.70 2h3aA16 LEU 17 HB3 -0.32 0.38 0.34 -0.04 1.64 2.01 2h3aA16 LEU 17 HG -0.04 -0.05 0.15 -0.04 1.64 1.65 2h3aA16 LEU 17 HD13 -0.13 -0.04 0.08 -0.04 0.93 0.80 2h3aA16 LEU 17 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 2h3aA16 LYS 18 H -0.58 0.32 0.13 -0.55 8.42 7.74 2h3aA16 LYS 18 HA -0.31 -0.22 0.14 -0.75 4.32 3.18 2h3aA16 LYS 18 HB2 -0.17 0.03 0.02 -0.04 1.87 1.71 2h3aA16 LYS 18 HB3 -0.35 -0.10 0.08 -0.04 1.79 1.37 2h3aA16 LYS 18 HG2 -1.77 -0.07 -0.06 -0.04 1.46 -0.48 2h3aA16 LYS 18 HG3 -0.52 0.32 0.20 -0.04 1.46 1.42 2h3aA16 LYS 18 HD2 -0.11 0.05 -0.14 -0.04 1.69 1.45 2h3aA16 LYS 18 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 2h3aA16 LYS 18 HE2 -0.02 -0.08 -0.00 -0.04 2.99 2.85 2h3aA16 LYS 18 HE3 -0.23 0.03 0.08 -0.04 2.99 2.83 2h3aA16 ALA 19 H -0.31 0.60 -0.39 -0.55 8.40 7.75 2h3aA16 ALA 19 HA -0.09 -0.01 0.34 -0.75 4.34 3.83 2h3aA16 ALA 19 HB3 -0.08 -0.02 -0.04 -0.04 1.41 1.23 2h3aA16 TYR 20 H -0.26 0.31 -0.39 -0.55 8.29 7.40 2h3aA16 TYR 20 HA -0.02 0.14 0.87 -0.75 4.56 4.79 2h3aA16 TYR 20 HB2 -0.02 -0.11 0.08 -0.04 3.06 2.97 2h3aA16 TYR 20 HB3 -0.03 0.05 0.09 -0.04 2.98 3.06 2h3aA16 TYR 20 HD2 -0.02 0.05 -0.25 -0.04 7.15 6.89 2h3aA16 TYR 20 HE2 -0.01 -0.05 -0.09 -0.04 6.85 6.65 2h3aA16 ASP 21 H -0.33 0.10 0.03 -0.55 8.40 7.66 2h3aA16 ASP 21 HA -0.01 0.06 0.25 -0.75 4.63 4.18 2h3aA16 ASP 21 HB2 0.11 0.37 0.65 -0.04 2.71 3.80 2h3aA16 ASP 21 HB3 0.22 -0.06 -0.02 -0.04 2.70 2.80 2h3aA16 VAL 22 H -0.41 0.19 0.07 -0.55 8.24 7.54 2h3aA16 VAL 22 HA -0.04 0.03 0.58 -0.75 4.13 3.94 2h3aA16 VAL 22 HB -0.21 0.07 -0.02 -0.04 2.12 1.92 2h3aA16 VAL 22 HG13 0.04 -0.02 -0.22 -0.04 0.97 0.72 2h3aA16 VAL 22 HG23 0.22 0.01 -0.25 -0.04 0.95 0.90 2h3aA16 ASN 23 H -0.04 0.18 0.06 -0.55 8.53 8.19 2h3aA16 ASN 23 HA -0.07 0.06 0.45 -0.75 4.76 4.45 2h3aA16 ASN 23 HB2 0.05 -0.12 0.26 -0.04 2.88 3.03 2h3aA16 ASN 23 HB3 0.19 0.07 0.14 -0.04 2.79 3.15 2h3aA16 ASN 23 HD21 0.04 -0.03 0.09 -0.04 7.03 7.09 2h3aA16 ASN 23 HD22 0.06 0.09 0.04 -0.04 7.74 7.89 2h3aA16 ILE 24 H 0.04 0.00 0.16 -0.55 8.25 7.90 2h3aA16 ILE 24 HA 0.02 0.20 0.54 -0.75 4.18 4.19 2h3aA16 ILE 24 HB 0.03 -0.01 0.11 -0.04 1.89 1.98 2h3aA16 ILE 24 HG12 0.07 0.06 -0.05 -0.04 1.49 1.52 2h3aA16 ILE 24 HG13 0.16 0.09 -0.63 -0.04 1.21 0.79 2h3aA16 ILE 24 HG23 0.04 0.07 0.11 -0.04 0.93 1.11 2h3aA16 ILE 24 HD13 0.06 0.02 -0.00 -0.04 0.88 0.91 2h3aA16 SER 25 H 0.02 -0.02 0.15 -0.55 8.46 8.08 2h3aA16 SER 25 HA 0.02 0.13 0.40 -0.75 4.49 4.29 2h3aA16 SER 25 HB2 0.02 -0.01 0.20 -0.04 3.95 4.11 2h3aA16 SER 25 HB3 0.02 -0.03 0.15 -0.04 3.93 4.03 2h3aA16 GLY 26 H 0.03 0.09 -0.11 -0.55 8.43 7.89 2h3aA16 GLY 26 HA2 0.02 0.17 0.57 -0.51 4.01 4.26 2h3aA16 GLY 26 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 2h3aA16 LEU 27 H 0.03 -0.11 -0.46 -0.55 8.37 7.28 2h3aA16 LEU 27 HA 0.04 0.11 0.41 -0.75 4.35 4.16 2h3aA16 LEU 27 HB2 0.04 -0.05 0.02 -0.04 1.64 1.61 2h3aA16 LEU 27 HB3 0.03 -0.03 0.20 -0.04 1.64 1.80 2h3aA16 LEU 27 HG 0.06 0.08 0.03 -0.04 1.64 1.77 2h3aA16 LEU 27 HD13 0.03 0.03 0.00 -0.04 0.93 0.95 2h3aA16 LEU 27 HD23 0.05 -0.01 0.04 -0.04 0.89 0.93 2h3aA16 VAL 28 H 0.03 0.66 0.13 -0.55 8.24 8.51 2h3aA16 VAL 28 HA 0.02 0.03 0.38 -0.75 4.13 3.81 2h3aA16 VAL 28 HB 0.02 0.15 0.16 -0.04 2.12 2.40 2h3aA16 VAL 28 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2h3aA16 VAL 28 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 2h3aA16 SER 29 H 0.02 0.33 -0.10 -0.55 8.46 8.16 2h3aA16 SER 29 HA 0.01 0.03 0.36 -0.75 4.49 4.14 2h3aA16 SER 29 HB2 0.01 -0.00 0.03 -0.04 3.95 3.94 2h3aA16 SER 29 HB3 0.01 0.02 0.16 -0.04 3.93 4.08 2h3aA16 THR 30 H 0.02 0.50 -0.30 -0.55 8.28 7.95 2h3aA16 THR 30 HA 0.02 0.02 0.51 -0.75 4.39 4.18 2h3aA16 THR 30 HB 0.03 0.04 0.24 -0.04 4.32 4.59 2h3aA16 THR 30 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 2h3aA16 THR 31 H 0.02 0.88 0.09 -0.55 8.28 8.73 2h3aA16 THR 31 HA 0.02 -0.03 0.40 -0.75 4.39 4.03 2h3aA16 THR 31 HB 0.02 0.18 0.21 -0.04 4.32 4.69 2h3aA16 THR 31 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.10 2h3aA16 MET 32 H 0.02 0.73 -0.27 -0.55 8.47 8.40 2h3aA16 MET 32 HA 0.01 -0.01 0.38 -0.75 4.52 4.15 2h3aA16 MET 32 HB2 0.01 0.13 0.17 -0.04 2.15 2.42 2h3aA16 MET 32 HB3 0.01 -0.01 -0.02 -0.04 2.03 1.96 2h3aA16 MET 32 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.55 2h3aA16 MET 32 HG3 0.01 -0.05 -0.01 -0.04 2.56 2.47 2h3aA16 MET 32 HE3 0.00 -0.01 -0.06 -0.04 2.10 2.00 2h3aA16 GLN 33 H 0.01 0.61 0.03 -0.55 8.47 8.57 2h3aA16 GLN 33 HA 0.01 0.01 0.41 -0.75 4.36 4.04 2h3aA16 GLN 33 HB2 0.01 -0.04 0.13 -0.04 2.15 2.21 2h3aA16 GLN 33 HB3 0.01 0.14 0.24 -0.04 2.02 2.37 2h3aA16 GLN 33 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 2h3aA16 GLN 33 HG3 0.01 0.09 -0.01 -0.04 2.39 2.44 2h3aA16 GLN 33 HE21 0.01 0.00 -0.16 -0.04 6.97 6.78 2h3aA16 GLN 33 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 2h3aA16 ASN 34 H 0.01 0.58 -0.27 -0.55 8.53 8.30 2h3aA16 ASN 34 HA 0.01 0.04 0.53 -0.75 4.76 4.59 2h3aA16 ASN 34 HB2 0.02 0.08 0.16 -0.04 2.88 3.10 2h3aA16 ASN 34 HB3 0.02 -0.04 0.04 -0.04 2.79 2.76 2h3aA16 ASN 34 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 2h3aA16 ASN 34 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.59 2h3aA16 GLU 35 H 0.02 0.87 0.10 -0.55 8.60 9.03 2h3aA16 GLU 35 HA 0.02 -0.03 0.45 -0.75 4.29 3.98 2h3aA16 GLU 35 HB2 0.02 0.26 0.18 -0.04 2.09 2.50 2h3aA16 GLU 35 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 2h3aA16 GLU 35 HG2 0.02 -0.01 0.04 -0.04 2.34 2.35 2h3aA16 GLU 35 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.26 2h3aA16 ALA 36 H 0.01 0.61 -0.33 -0.55 8.40 8.14 2h3aA16 ALA 36 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 2h3aA16 ALA 36 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 2h3aA16 ARG 37 H 0.01 0.51 -0.08 -0.55 8.46 8.34 2h3aA16 ARG 37 HA 0.01 0.01 0.42 -0.75 4.34 4.03 2h3aA16 ARG 37 HB2 0.01 0.14 0.28 -0.04 1.90 2.30 2h3aA16 ARG 37 HB3 0.01 -0.02 -0.05 -0.04 1.80 1.70 2h3aA16 ARG 37 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 2h3aA16 ARG 37 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 2h3aA16 ARG 37 HD2 0.01 0.10 0.02 -0.04 3.22 3.31 2h3aA16 ARG 37 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 2h3aA16 ARG 38 H 0.01 0.59 -0.01 -0.55 8.46 8.50 2h3aA16 ARG 38 HA 0.01 0.01 0.34 -0.75 4.34 3.95 2h3aA16 ARG 38 HB2 0.02 0.21 0.14 -0.04 1.90 2.23 2h3aA16 ARG 38 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.69 2h3aA16 ARG 38 HG2 0.03 -0.07 -0.05 -0.04 1.67 1.53 2h3aA16 ARG 38 HG3 0.02 0.03 -0.03 -0.04 1.67 1.66 2h3aA16 ARG 38 HD2 0.01 0.02 -0.01 -0.04 3.22 3.21 2h3aA16 ARG 38 HD3 0.02 0.02 0.01 -0.04 3.22 3.22 2h3aA16 LEU 39 H 0.01 0.43 -0.29 -0.55 8.37 7.97 2h3aA16 LEU 39 HA 0.01 -0.11 0.32 -0.75 4.35 3.82 2h3aA16 LEU 39 HB2 0.01 0.32 0.06 -0.04 1.64 1.98 2h3aA16 LEU 39 HB3 0.01 -0.02 0.14 -0.04 1.64 1.72 2h3aA16 LEU 39 HG 0.01 -0.02 0.07 -0.04 1.64 1.66 2h3aA16 LEU 39 HD13 0.01 -0.03 0.06 -0.04 0.93 0.92 2h3aA16 LEU 39 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.78 2h3aA16 ARG 40 H 0.02 -0.05 -0.24 -0.55 8.46 7.64 2h3aA16 ARG 40 HA 0.02 -0.06 0.36 -0.75 4.34 3.90 2h3aA16 ARG 40 HB2 0.01 0.36 -0.23 -0.04 1.90 2.00 2h3aA16 ARG 40 HB3 0.01 -0.12 0.24 -0.04 1.80 1.90 2h3aA16 ARG 40 HG2 0.01 -0.13 0.13 -0.04 1.67 1.65 2h3aA16 ARG 40 HG3 0.01 0.15 0.25 -0.04 1.67 2.04 2h3aA16 ARG 40 HD2 0.01 -0.05 0.06 -0.04 3.22 3.19 2h3aA16 ARG 40 HD3 0.01 0.03 0.07 -0.04 3.22 3.29 2h3aA16 ALA 41 H 0.02 0.22 0.15 -0.55 8.40 8.25 2h3aA16 ALA 41 HA 0.03 0.09 0.53 -0.75 4.34 4.23 2h3aA16 ALA 41 HB3 0.04 0.05 -0.08 -0.04 1.41 1.38 2h3aA16 GLU 42 H 0.05 0.17 0.16 -0.55 8.60 8.43 2h3aA16 GLU 42 HA 0.05 0.14 0.90 -0.75 4.29 4.63 2h3aA16 GLU 42 HB2 0.04 -0.03 0.07 -0.04 2.09 2.12 2h3aA16 GLU 42 HB3 0.06 0.04 0.02 -0.04 1.99 2.07 2h3aA16 GLU 42 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 2h3aA16 GLU 42 HG3 0.06 0.11 0.09 -0.04 2.34 2.55 2h3aA16 ARG 43 H 0.07 0.11 0.17 -0.55 8.46 8.26 2h3aA16 ARG 43 HA 0.24 0.16 0.75 -0.75 4.34 4.73 2h3aA16 ARG 43 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.94 2h3aA16 ARG 43 HB3 0.04 0.00 0.03 -0.04 1.80 1.84 2h3aA16 ARG 43 HG2 0.00 -0.01 0.03 -0.04 1.67 1.64 2h3aA16 ARG 43 HG3 0.04 -0.06 0.05 -0.04 1.67 1.66 2h3aA16 ARG 43 HD2 0.00 0.12 -0.38 -0.04 3.22 2.92 2h3aA16 ARG 43 HD3 -0.08 -0.03 0.02 -0.04 3.22 3.08 2h3aA16 TRP 44 H 0.02 0.09 0.08 -0.55 7.97 7.61 2h3aA16 TRP 44 HA 0.00 0.23 0.85 -0.75 4.62 4.95 2h3aA16 TRP 44 HB2 0.00 -0.14 0.20 -0.04 3.23 3.25 2h3aA16 TRP 44 HB3 0.00 0.07 -0.05 -0.04 3.23 3.21 2h3aA16 TRP 44 HD1 0.00 -0.02 0.01 -0.04 7.22 7.17 2h3aA16 TRP 44 HE1 0.01 0.01 -0.03 -0.04 10.20 10.14 2h3aA16 TRP 44 HE3 0.00 -0.05 0.11 -0.04 7.59 7.62 2h3aA16 TRP 44 HZ2 0.00 -0.01 -0.04 -0.04 7.44 7.35 2h3aA16 TRP 44 HZ3 0.00 -0.00 0.08 -0.04 7.13 7.17 2h3aA16 TRP 44 HH2 0.00 -0.02 -0.00 -0.04 7.19 7.12 2h3aA16 LYS 45 H 0.43 0.17 0.14 -0.55 8.42 8.61 2h3aA16 LYS 45 HA -0.15 0.19 0.97 -0.75 4.32 4.58 2h3aA16 LYS 45 HB2 0.11 -0.01 0.11 -0.04 1.87 2.04 2h3aA16 LYS 45 HB3 -0.00 0.03 0.01 -0.04 1.79 1.78 2h3aA16 LYS 45 HG2 0.04 0.03 -0.04 -0.04 1.46 1.45 2h3aA16 LYS 45 HG3 0.04 0.05 -0.30 -0.04 1.46 1.22 2h3aA16 LYS 45 HD2 0.16 -0.05 -0.00 -0.04 1.69 1.76 2h3aA16 LYS 45 HD3 0.15 0.01 0.04 -0.04 1.68 1.84 2h3aA16 LYS 45 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 2h3aA16 LYS 45 HE3 0.07 0.02 -0.01 -0.04 2.99 3.03 2h3aA16 VAL 46 H -0.27 0.25 0.15 -0.55 8.24 7.82 2h3aA16 VAL 46 HA -0.27 0.16 0.87 -0.75 4.13 4.14 2h3aA16 VAL 46 HB -0.29 0.02 -0.09 -0.04 2.12 1.72 2h3aA16 VAL 46 HG13 -1.14 0.03 -0.13 -0.04 0.97 -0.32 2h3aA16 VAL 46 HG23 -0.48 0.00 -0.03 -0.04 0.95 0.40 2h3aA16 GLU 47 H -0.07 0.25 0.11 -0.55 8.60 8.34 2h3aA16 GLU 47 HA -0.06 0.13 0.76 -0.75 4.29 4.37 2h3aA16 GLU 47 HB2 -0.02 -0.04 -0.07 -0.04 2.09 1.92 2h3aA16 GLU 47 HB3 -0.02 0.01 -0.05 -0.04 1.99 1.89 2h3aA16 GLU 47 HG2 -0.05 0.22 0.04 -0.04 2.34 2.50 2h3aA16 GLU 47 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 2h3aA16 ASN 48 H -0.03 0.27 0.13 -0.55 8.53 8.35 2h3aA16 ASN 48 HA -0.00 0.04 0.42 -0.75 4.76 4.47 2h3aA16 ASN 48 HB2 -0.00 0.20 -0.15 -0.04 2.88 2.88 2h3aA16 ASN 48 HB3 -0.01 -0.03 -0.15 -0.04 2.79 2.55 2h3aA16 ASN 48 HD21 0.00 -0.06 -0.34 -0.04 7.03 6.58 2h3aA16 ASN 48 HD22 0.01 0.03 -0.03 -0.04 7.74 7.71 2h3aA16 GLN 49 H -0.00 0.17 0.14 -0.55 8.47 8.23 2h3aA16 GLN 49 HA -0.01 0.15 0.89 -0.75 4.36 4.64 2h3aA16 GLN 49 HB2 -0.00 0.01 0.12 -0.04 2.15 2.23 2h3aA16 GLN 49 HB3 -0.00 0.04 0.02 -0.04 2.02 2.04 2h3aA16 GLN 49 HG2 -0.00 0.04 -0.01 -0.04 2.40 2.39 2h3aA16 GLN 49 HG3 -0.01 -0.06 -0.17 -0.04 2.39 2.11 2h3aA16 GLN 49 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 2h3aA16 GLN 49 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 2h3aA16 GLU 50 H -0.00 0.27 0.20 -0.55 8.60 8.52 2h3aA16 GLU 50 HA 0.00 0.14 0.72 -0.75 4.29 4.40 2h3aA16 GLU 50 HB2 0.00 0.00 -0.05 -0.04 2.09 2.01 2h3aA16 GLU 50 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2h3aA16 GLU 50 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.26 2h3aA16 GLU 50 HG3 0.00 0.27 -0.24 -0.04 2.34 2.34 2h3aA16 GLY 51 H 0.00 0.15 -0.01 -0.55 8.43 8.03 2h3aA16 GLY 51 HA2 0.00 0.07 0.45 -0.51 4.01 4.03 2h3aA16 GLY 51 HA3 -0.00 0.05 0.38 -0.51 4.01 3.94 2h3aA16 MET 52 H 0.02 0.12 0.09 -0.55 8.47 8.15 2h3aA16 MET 52 HA 0.01 0.23 0.90 -0.75 4.52 4.91 2h3aA16 MET 52 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 2h3aA16 MET 52 HB3 0.01 -0.03 -0.02 -0.04 2.03 1.95 2h3aA16 MET 52 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.54 2h3aA16 MET 52 HG3 0.03 0.04 -0.18 -0.04 2.56 2.41 2h3aA16 MET 52 HE3 -0.02 -0.01 -0.17 -0.04 2.10 1.86 2h3aA16 VAL 53 H 0.01 0.19 0.16 -0.55 8.24 8.05 2h3aA16 VAL 53 HA 0.05 0.15 0.71 -0.75 4.13 4.29 2h3aA16 VAL 53 HB 0.02 0.11 -0.13 -0.04 2.12 2.07 2h3aA16 VAL 53 HG13 0.01 -0.04 -0.02 -0.04 0.97 0.88 2h3aA16 VAL 53 HG23 0.03 0.04 0.05 -0.04 0.95 1.02 2h3aA16 GLU 54 H 0.05 0.34 0.26 -0.55 8.60 8.70 2h3aA16 GLU 54 HA 0.01 0.15 0.89 -0.75 4.29 4.58 2h3aA16 GLU 54 HB2 -0.01 -0.06 -0.09 -0.04 2.09 1.89 2h3aA16 GLU 54 HB3 -0.01 0.15 -0.00 -0.04 1.99 2.08 2h3aA16 GLU 54 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 2h3aA16 GLU 54 HG3 -0.00 0.05 0.13 -0.04 2.34 2.47 2h3aA16 VAL 55 H 0.01 0.05 0.06 -0.55 8.24 7.82 2h3aA16 VAL 55 HA 0.05 0.27 0.89 -0.75 4.13 4.58 2h3aA16 VAL 55 HB 0.03 -0.05 0.15 -0.04 2.12 2.21 2h3aA16 VAL 55 HG13 0.08 0.03 -0.01 -0.04 0.97 1.03 2h3aA16 VAL 55 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 2h3aA16 ALA 56 H 0.06 0.09 -0.03 -0.55 8.40 7.98 2h3aA16 ALA 56 HA 0.02 0.07 0.40 -0.75 4.34 4.08 2h3aA16 ALA 56 HB3 0.04 0.06 0.08 -0.04 1.41 1.55 2h3aA16 ARG 57 H 0.07 0.28 0.13 -0.55 8.46 8.38 2h3aA16 ARG 57 HA 0.06 0.12 0.81 -0.75 4.34 4.57 2h3aA16 ARG 57 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 2h3aA16 ARG 57 HB3 0.01 0.04 -0.18 -0.04 1.80 1.63 2h3aA16 ARG 57 HG2 -0.04 -0.04 -0.24 -0.04 1.67 1.31 2h3aA16 ARG 57 HG3 -0.02 0.03 -0.00 -0.04 1.67 1.63 2h3aA16 ARG 57 HD2 -0.00 0.03 0.03 -0.04 3.22 3.23 2h3aA16 ARG 57 HD3 -0.00 -0.03 0.20 -0.04 3.22 3.36 2h3aA16 PHE 58 H 0.13 0.17 0.06 -0.55 8.34 8.14 2h3aA16 PHE 58 HA 0.00 0.17 0.58 -0.75 4.62 4.62 2h3aA16 PHE 58 HB2 0.00 -0.05 -0.28 -0.04 3.15 2.78 2h3aA16 PHE 58 HB3 0.00 0.03 0.16 -0.04 3.06 3.21 2h3aA16 PHE 58 HD2 0.01 0.00 0.02 -0.04 7.28 7.27 2h3aA16 PHE 58 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 2h3aA16 PHE 58 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 2h3aA16 ILE 59 H 0.03 -0.04 0.08 -0.55 8.25 7.76 2h3aA16 ILE 59 HA 0.09 0.27 0.86 -0.75 4.18 4.66 2h3aA16 ILE 59 HB 0.03 -0.06 0.11 -0.04 1.89 1.93 2h3aA16 ILE 59 HG12 0.05 0.07 -0.03 -0.04 1.49 1.54 2h3aA16 ILE 59 HG13 0.10 0.18 -0.51 -0.04 1.21 0.93 2h3aA16 ILE 59 HG23 0.03 0.02 0.01 -0.04 0.93 0.96 2h3aA16 ILE 59 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 2h3aA16 GLU 60 H -0.00 -0.09 0.13 -0.55 8.60 8.09 2h3aA16 GLU 60 HA -0.01 0.01 0.32 -0.75 4.29 3.85 2h3aA16 GLU 60 HB2 -0.07 0.05 -0.08 -0.04 2.09 1.95 2h3aA16 GLU 60 HB3 -0.04 0.05 0.14 -0.04 1.99 2.10 2h3aA16 GLU 60 HG2 -0.07 0.06 0.01 -0.04 2.34 2.31 2h3aA16 GLU 60 HG3 -0.03 0.02 0.07 -0.04 2.34 2.36 2h3aA16 MET 61 H 0.01 0.08 -0.16 -0.55 8.47 7.85 2h3aA16 MET 61 HA 0.01 0.10 0.77 -0.75 4.52 4.65 2h3aA16 MET 61 HB2 0.02 0.01 -0.01 -0.04 2.15 2.14 2h3aA16 MET 61 HB3 0.02 -0.04 -0.03 -0.04 2.03 1.94 2h3aA16 MET 61 HG2 0.01 0.16 0.19 -0.04 2.63 2.95 2h3aA16 MET 61 HG3 0.02 0.08 -0.04 -0.04 2.56 2.58 2h3aA16 MET 61 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 2h3aA16 ASN 62 H 0.01 0.30 0.20 -0.55 8.53 8.50 2h3aA16 ASN 62 HA 0.02 0.10 0.56 -0.75 4.76 4.68 2h3aA16 ASN 62 HB2 0.01 -0.04 0.10 -0.04 2.88 2.91 2h3aA16 ASN 62 HB3 0.01 0.07 -0.25 -0.04 2.79 2.58 2h3aA16 ASN 62 HD21 0.01 -0.10 -0.25 -0.04 7.03 6.65 2h3aA16 ASN 62 HD22 0.01 0.03 -0.08 -0.04 7.74 7.65 2h3aA16 GLY 63 H 0.02 0.09 0.08 -0.55 8.43 8.08 2h3aA16 GLY 63 HA2 0.06 -0.02 0.40 -0.51 4.01 3.94 2h3aA16 GLY 63 HA3 0.05 0.23 0.87 -0.51 4.01 4.65 2h3aA16 SER 64 H 0.11 0.24 0.18 -0.55 8.46 8.44 2h3aA16 SER 64 HA 0.07 0.13 0.56 -0.75 4.49 4.50 2h3aA16 SER 64 HB2 0.02 0.10 -0.22 -0.04 3.95 3.81 2h3aA16 SER 64 HB3 -0.00 -0.03 -0.04 -0.04 3.93 3.81 2h3aA16 PHE 65 H 0.12 0.27 0.10 -0.55 8.34 8.27 2h3aA16 PHE 65 HA -0.00 0.06 0.54 -0.75 4.62 4.47 2h3aA16 PHE 65 HB2 0.00 -0.03 -0.30 -0.04 3.15 2.78 2h3aA16 PHE 65 HB3 0.00 0.00 -0.03 -0.04 3.06 2.99 2h3aA16 PHE 65 HD2 0.00 -0.01 0.01 -0.04 7.28 7.24 2h3aA16 PHE 65 HE2 0.00 -0.00 0.03 -0.04 7.38 7.37 2h3aA16 PHE 65 HZ 0.00 0.01 0.02 -0.04 7.32 7.31 2h3aA16 ALA 66 H -0.10 0.18 -0.01 -0.55 8.40 7.93 2h3aA16 ALA 66 HA 0.08 0.13 0.51 -0.75 4.34 4.31 2h3aA16 ALA 66 HB3 0.01 0.05 0.03 -0.04 1.41 1.45 2h3aA16 ASP 67 H 0.13 0.16 0.01 -0.55 8.40 8.16 2h3aA16 ASP 67 HA -0.00 0.13 0.52 -0.75 4.63 4.53 2h3aA16 ASP 67 HB2 0.08 0.01 0.22 -0.04 2.71 2.98 2h3aA16 ASP 67 HB3 0.06 0.06 0.14 -0.04 2.70 2.92 2h3aA16 GLU 68 H -0.00 0.66 0.08 -0.55 8.60 8.79 2h3aA16 GLU 68 HA 0.00 0.04 0.43 -0.75 4.29 4.01 2h3aA16 GLU 68 HB2 -0.01 0.10 0.06 -0.04 2.09 2.20 2h3aA16 GLU 68 HB3 -0.03 0.05 -0.07 -0.04 1.99 1.90 2h3aA16 GLU 68 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 2h3aA16 GLU 68 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.30 2h3aA16 ASN 69 H -0.03 0.01 0.08 -0.55 8.53 8.04 2h3aA16 ASN 69 HA -0.02 0.20 0.68 -0.75 4.76 4.86 2h3aA16 ASN 69 HB2 -0.00 0.01 -0.10 -0.04 2.88 2.75 2h3aA16 ASN 69 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.68 2h3aA16 ASN 69 HD21 -0.01 0.63 0.11 -0.04 7.03 7.73 2h3aA16 ASN 69 HD22 -0.00 -0.07 0.03 -0.04 7.74 7.66 2h3aA16 LYS 70 H -0.05 -0.00 0.18 -0.55 8.42 8.00 2h3aA16 LYS 70 HA -0.14 0.09 0.38 -0.75 4.32 3.90 2h3aA16 LYS 70 HB2 -0.13 0.01 0.01 -0.04 1.87 1.72 2h3aA16 LYS 70 HB3 -0.08 0.24 0.28 -0.04 1.79 2.20 2h3aA16 LYS 70 HG2 -0.03 0.08 -0.47 -0.04 1.46 0.99 2h3aA16 LYS 70 HG3 -0.04 -0.13 -0.21 -0.04 1.46 1.04 2h3aA16 LYS 70 HD2 -0.03 0.05 -0.09 -0.04 1.69 1.57 2h3aA16 LYS 70 HD3 -0.01 0.02 -0.13 -0.04 1.68 1.52 2h3aA16 LYS 70 HE2 0.02 0.04 -0.20 -0.04 2.99 2.82 2h3aA16 LYS 70 HE3 -0.04 -0.05 -0.51 -0.04 2.99 2.35 2h3aA16 ASP 71 H -0.05 0.03 0.11 -0.55 8.40 7.95 2h3aA16 ASP 71 HA 0.05 0.03 0.41 -0.75 4.63 4.36 2h3aA16 ASP 71 HB2 -0.17 -0.04 -0.33 -0.04 2.71 2.13 2h3aA16 ASP 71 HB3 -0.54 0.08 0.33 -0.04 2.70 2.52 2h3aA16 TRP 72 H -0.58 0.56 -0.05 -0.55 7.97 7.35 2h3aA16 TRP 72 HA 0.00 0.19 0.50 -0.75 4.62 4.56 2h3aA16 TRP 72 HB2 0.00 0.02 0.05 -0.04 3.23 3.25 2h3aA16 TRP 72 HB3 0.00 0.08 -0.05 -0.04 3.23 3.22 2h3aA16 TRP 72 HD1 0.00 -0.01 -0.25 -0.04 7.22 6.93 2h3aA16 TRP 72 HE1 0.00 -0.00 -0.01 -0.04 10.20 10.16 2h3aA16 TRP 72 HE3 0.00 0.00 0.02 -0.04 7.59 7.58 2h3aA16 TRP 72 HZ2 0.00 -0.00 0.01 -0.04 7.44 7.41 2h3aA16 TRP 72 HZ3 0.00 0.00 0.02 -0.04 7.13 7.11 2h3aA16 TRP 72 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16