============================================================================= 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 -10.526 -6.381 0.359 -99.200 -91.000 TYR 20 0.840 -15.748 4.058 -0.079 -99.200 -91.000 TRP 44 1.040 -2.500 9.819 -1.684 -99.200 -91.000 TRP6 44 1.020 -4.765 10.032 -1.054 -99.200 -91.000 PHE 58 1.000 -20.597 7.722 -16.146 -99.200 -91.000 PHE 65 1.000 -3.236 6.134 -33.091 -99.200 -91.000 TRP 72 1.040 21.545 0.457 -32.428 -99.200 -91.000 TRP6 72 1.020 23.014 1.057 -34.175 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3aA19 MET 1 HA -0.00 -0.02 0.13 -0.75 4.52 3.87 2h3aA19 MET 1 HB2 -0.00 0.01 -0.01 -0.04 2.15 2.11 2h3aA19 MET 1 HB3 -0.00 -0.11 0.03 -0.04 2.03 1.91 2h3aA19 MET 1 HG2 -0.00 0.01 0.01 -0.04 2.63 2.61 2h3aA19 MET 1 HG3 -0.00 -0.01 0.04 -0.04 2.56 2.55 2h3aA19 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 2h3aA19 LYS 2 H -0.00 0.16 0.03 -0.55 8.42 8.06 2h3aA19 LYS 2 HA -0.00 0.15 0.82 -0.75 4.32 4.53 2h3aA19 LYS 2 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 2h3aA19 LYS 2 HB3 -0.01 -0.02 -0.04 -0.04 1.79 1.68 2h3aA19 LYS 2 HG2 -0.00 -0.02 -0.75 -0.04 1.46 0.64 2h3aA19 LYS 2 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.28 2h3aA19 LYS 2 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 2h3aA19 LYS 2 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2h3aA19 LYS 2 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 2h3aA19 LYS 2 HE3 -0.00 -0.10 0.14 -0.04 2.99 2.99 2h3aA19 GLN 3 H -0.00 0.25 0.03 -0.55 8.47 8.20 2h3aA19 GLN 3 HA -0.01 0.16 0.94 -0.75 4.36 4.70 2h3aA19 GLN 3 HB2 -0.00 0.04 -0.08 -0.04 2.15 2.07 2h3aA19 GLN 3 HB3 -0.00 0.00 0.09 -0.04 2.02 2.07 2h3aA19 GLN 3 HG2 -0.01 -0.00 -0.10 -0.04 2.40 2.25 2h3aA19 GLN 3 HG3 -0.01 -0.02 -0.52 -0.04 2.39 1.81 2h3aA19 GLN 3 HE21 -0.01 0.14 -0.20 -0.04 6.97 6.86 2h3aA19 GLN 3 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 2h3aA19 ARG 4 H -0.01 0.21 0.05 -0.55 8.46 8.16 2h3aA19 ARG 4 HA -0.01 0.08 0.60 -0.75 4.34 4.25 2h3aA19 ARG 4 HB2 -0.01 0.02 0.06 -0.04 1.90 1.92 2h3aA19 ARG 4 HB3 -0.01 0.00 0.12 -0.04 1.80 1.87 2h3aA19 ARG 4 HG2 -0.02 0.04 -0.22 -0.04 1.67 1.43 2h3aA19 ARG 4 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.59 2h3aA19 ARG 4 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.09 2h3aA19 ARG 4 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2h3aA19 ILE 5 H -0.02 0.21 0.23 -0.55 8.25 8.13 2h3aA19 ILE 5 HA -0.02 0.16 0.81 -0.75 4.18 4.38 2h3aA19 ILE 5 HB -0.02 0.01 0.01 -0.04 1.89 1.85 2h3aA19 ILE 5 HG12 -0.02 -0.01 0.16 -0.04 1.49 1.59 2h3aA19 ILE 5 HG13 -0.02 -0.06 -0.21 -0.04 1.21 0.88 2h3aA19 ILE 5 HG23 -0.01 0.07 -0.07 -0.04 0.93 0.88 2h3aA19 ILE 5 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 2h3aA19 THR 6 H -0.03 0.25 0.11 -0.55 8.28 8.05 2h3aA19 THR 6 HA -0.07 0.15 0.95 -0.75 4.39 4.68 2h3aA19 THR 6 HB -0.06 0.04 -0.08 -0.04 4.32 4.18 2h3aA19 THR 6 HG23 -0.03 0.02 -0.19 -0.04 1.22 0.98 2h3aA19 VAL 7 H -0.11 0.18 0.04 -0.55 8.24 7.80 2h3aA19 VAL 7 HA -0.06 0.20 0.80 -0.75 4.13 4.31 2h3aA19 VAL 7 HB -0.05 0.09 -0.01 -0.04 2.12 2.11 2h3aA19 VAL 7 HG13 -0.09 -0.01 0.06 -0.04 0.97 0.88 2h3aA19 VAL 7 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.61 2h3aA19 THR 8 H -0.06 0.28 0.06 -0.55 8.28 8.00 2h3aA19 THR 8 HA -0.11 0.03 0.48 -0.75 4.39 4.04 2h3aA19 THR 8 HB -0.04 0.06 0.10 -0.04 4.32 4.40 2h3aA19 THR 8 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 2h3aA19 VAL 9 H -0.17 0.29 0.27 -0.55 8.24 8.08 2h3aA19 VAL 9 HA -0.02 0.27 0.88 -0.75 4.13 4.51 2h3aA19 VAL 9 HB -0.04 0.13 -0.05 -0.04 2.12 2.12 2h3aA19 VAL 9 HG13 -0.15 0.06 0.18 -0.04 0.97 1.03 2h3aA19 VAL 9 HG23 0.08 -0.11 0.16 -0.04 0.95 1.04 2h3aA19 ASP 10 H 0.17 -0.03 0.17 -0.55 8.40 8.16 2h3aA19 ASP 10 HA 0.15 -0.05 0.32 -0.75 4.63 4.29 2h3aA19 ASP 10 HB2 0.05 -0.02 -0.43 -0.04 2.71 2.27 2h3aA19 ASP 10 HB3 0.04 0.14 0.24 -0.04 2.70 3.08 2h3aA19 SER 11 H 0.05 -0.27 -0.39 -0.55 8.46 7.31 2h3aA19 SER 11 HA 0.02 0.27 0.79 -0.75 4.49 4.83 2h3aA19 SER 11 HB2 0.01 -0.02 -0.05 -0.04 3.95 3.85 2h3aA19 SER 11 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 2h3aA19 ASP 12 H 0.02 0.06 0.08 -0.55 8.40 8.01 2h3aA19 ASP 12 HA 0.01 0.18 0.38 -0.75 4.63 4.44 2h3aA19 ASP 12 HB2 0.02 -0.22 0.18 -0.04 2.71 2.66 2h3aA19 ASP 12 HB3 0.00 0.11 0.02 -0.04 2.70 2.79 2h3aA19 SER 13 H 0.06 -0.10 0.05 -0.55 8.46 7.92 2h3aA19 SER 13 HA 0.01 0.11 0.26 -0.75 4.49 4.12 2h3aA19 SER 13 HB2 -0.02 -0.03 -0.33 -0.04 3.95 3.52 2h3aA19 SER 13 HB3 -0.02 -0.04 0.21 -0.04 3.93 4.02 2h3aA19 TYR 14 H 0.16 -0.02 0.13 -0.55 8.29 8.01 2h3aA19 TYR 14 HA -0.02 0.22 0.62 -0.75 4.56 4.62 2h3aA19 TYR 14 HB2 -0.02 0.13 0.11 -0.04 3.06 3.24 2h3aA19 TYR 14 HB3 -0.02 -0.20 0.23 -0.04 2.98 2.95 2h3aA19 TYR 14 HD2 -0.02 -0.10 0.03 -0.04 7.15 7.01 2h3aA19 TYR 14 HE2 -0.02 0.06 -0.05 -0.04 6.85 6.80 2h3aA19 GLN 15 H -0.14 0.03 0.05 -0.55 8.47 7.87 2h3aA19 GLN 15 HA -0.98 0.08 0.32 -0.75 4.36 3.03 2h3aA19 GLN 15 HB2 -0.12 0.06 -0.02 -0.04 2.15 2.03 2h3aA19 GLN 15 HB3 -0.18 0.11 0.02 -0.04 2.02 1.93 2h3aA19 GLN 15 HG2 0.01 0.15 0.03 -0.04 2.40 2.55 2h3aA19 GLN 15 HG3 -0.04 -0.04 0.07 -0.04 2.39 2.33 2h3aA19 GLN 15 HE21 0.03 0.12 -0.02 -0.04 6.97 7.06 2h3aA19 GLN 15 HE22 0.05 0.12 -0.25 -0.04 7.69 7.56 2h3aA19 LEU 16 H -0.11 0.06 -0.52 -0.55 8.37 7.26 2h3aA19 LEU 16 HA -0.02 0.12 0.28 -0.75 4.35 3.97 2h3aA19 LEU 16 HB2 -0.02 0.00 -0.01 -0.04 1.64 1.57 2h3aA19 LEU 16 HB3 0.04 0.07 -0.10 -0.04 1.64 1.62 2h3aA19 LEU 16 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 2h3aA19 LEU 16 HD13 -0.00 0.02 -0.04 -0.04 0.93 0.87 2h3aA19 LEU 16 HD23 0.03 0.01 -0.06 -0.04 0.89 0.83 2h3aA19 LEU 17 H -0.04 0.22 -0.12 -0.55 8.37 7.88 2h3aA19 LEU 17 HA 0.12 0.07 0.40 -0.75 4.35 4.19 2h3aA19 LEU 17 HB2 -0.02 0.08 0.24 -0.04 1.64 1.89 2h3aA19 LEU 17 HB3 -0.08 0.07 0.10 -0.04 1.64 1.68 2h3aA19 LEU 17 HG 0.00 -0.02 0.09 -0.04 1.64 1.67 2h3aA19 LEU 17 HD13 -0.10 -0.01 0.13 -0.04 0.93 0.90 2h3aA19 LEU 17 HD23 0.14 0.01 0.05 -0.04 0.89 1.05 2h3aA19 LYS 18 H -0.24 0.35 -0.23 -0.55 8.42 7.74 2h3aA19 LYS 18 HA -0.20 -0.12 -0.04 -0.75 4.32 3.20 2h3aA19 LYS 18 HB2 -0.09 0.01 -0.04 -0.04 1.87 1.71 2h3aA19 LYS 18 HB3 -0.10 -0.05 0.03 -0.04 1.79 1.63 2h3aA19 LYS 18 HG2 -0.95 -0.01 -0.10 -0.04 1.46 0.36 2h3aA19 LYS 18 HG3 -0.37 0.21 0.09 -0.04 1.46 1.34 2h3aA19 LYS 18 HD2 -0.09 0.03 -0.14 -0.04 1.69 1.45 2h3aA19 LYS 18 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.53 2h3aA19 LYS 18 HE2 -0.52 -0.13 -0.02 -0.04 2.99 2.28 2h3aA19 LYS 18 HE3 -0.26 0.11 0.00 -0.04 2.99 2.80 2h3aA19 ALA 19 H -0.19 0.63 -0.07 -0.55 8.40 8.22 2h3aA19 ALA 19 HA -0.07 0.03 0.40 -0.75 4.34 3.95 2h3aA19 ALA 19 HB3 -0.07 -0.05 0.03 -0.04 1.41 1.28 2h3aA19 TYR 20 H -0.04 0.29 -0.45 -0.55 8.29 7.54 2h3aA19 TYR 20 HA -0.03 0.14 0.66 -0.75 4.56 4.59 2h3aA19 TYR 20 HB2 -0.02 0.01 0.03 -0.04 3.06 3.04 2h3aA19 TYR 20 HB3 -0.04 0.20 0.07 -0.04 2.98 3.18 2h3aA19 TYR 20 HD2 -0.02 -0.02 -0.30 -0.04 7.15 6.76 2h3aA19 TYR 20 HE2 -0.00 -0.05 -0.04 -0.04 6.85 6.72 2h3aA19 ASP 21 H -0.54 0.12 -0.05 -0.55 8.40 7.38 2h3aA19 ASP 21 HA -0.11 0.09 0.24 -0.75 4.63 4.09 2h3aA19 ASP 21 HB2 0.20 0.05 -0.55 -0.04 2.71 2.37 2h3aA19 ASP 21 HB3 -0.05 -0.14 -0.05 -0.04 2.70 2.42 2h3aA19 VAL 22 H -0.70 0.65 0.35 -0.55 8.24 7.99 2h3aA19 VAL 22 HA -0.16 0.17 1.00 -0.75 4.13 4.39 2h3aA19 VAL 22 HB -0.41 0.13 0.21 -0.04 2.12 2.02 2h3aA19 VAL 22 HG13 -0.06 -0.07 -0.00 -0.04 0.97 0.79 2h3aA19 VAL 22 HG23 -0.19 0.02 -0.16 -0.04 0.95 0.58 2h3aA19 ASN 23 H -0.10 0.33 -0.04 -0.55 8.53 8.18 2h3aA19 ASN 23 HA -0.04 0.08 0.43 -0.75 4.76 4.48 2h3aA19 ASN 23 HB2 0.01 0.03 0.25 -0.04 2.88 3.13 2h3aA19 ASN 23 HB3 -0.03 0.13 0.12 -0.04 2.79 2.97 2h3aA19 ASN 23 HD21 -0.03 0.08 0.04 -0.04 7.03 7.09 2h3aA19 ASN 23 HD22 -0.03 0.03 0.05 -0.04 7.74 7.75 2h3aA19 ILE 24 H -0.05 1.15 -0.27 -0.55 8.25 8.53 2h3aA19 ILE 24 HA -0.01 -0.02 0.33 -0.75 4.18 3.72 2h3aA19 ILE 24 HB 0.02 0.08 0.00 -0.04 1.89 1.95 2h3aA19 ILE 24 HG12 0.16 0.01 -0.07 -0.04 1.49 1.55 2h3aA19 ILE 24 HG13 0.09 -0.08 -0.31 -0.04 1.21 0.87 2h3aA19 ILE 24 HG23 0.03 -0.02 0.09 -0.04 0.93 0.98 2h3aA19 ILE 24 HD13 0.07 0.06 -0.16 -0.04 0.88 0.80 2h3aA19 SER 25 H -0.01 0.63 -0.76 -0.55 8.46 7.78 2h3aA19 SER 25 HA -0.00 0.11 0.38 -0.75 4.49 4.23 2h3aA19 SER 25 HB2 -0.01 0.12 0.13 -0.04 3.95 4.15 2h3aA19 SER 25 HB3 -0.02 -0.16 0.07 -0.04 3.93 3.78 2h3aA19 GLY 26 H -0.01 0.06 -0.22 -0.55 8.43 7.71 2h3aA19 GLY 26 HA2 0.01 0.17 0.53 -0.51 4.01 4.21 2h3aA19 GLY 26 HA3 0.00 0.03 0.21 -0.51 4.01 3.74 2h3aA19 LEU 27 H -0.01 -0.10 -0.45 -0.55 8.37 7.27 2h3aA19 LEU 27 HA 0.02 0.10 0.37 -0.75 4.35 4.09 2h3aA19 LEU 27 HB2 -0.02 -0.08 0.09 -0.04 1.64 1.59 2h3aA19 LEU 27 HB3 0.00 -0.03 0.19 -0.04 1.64 1.76 2h3aA19 LEU 27 HG 0.00 0.03 0.06 -0.04 1.64 1.69 2h3aA19 LEU 27 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 2h3aA19 LEU 27 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 2h3aA19 VAL 28 H 0.01 0.52 0.08 -0.55 8.24 8.30 2h3aA19 VAL 28 HA 0.01 0.02 0.37 -0.75 4.13 3.77 2h3aA19 VAL 28 HB 0.00 0.15 0.15 -0.04 2.12 2.38 2h3aA19 VAL 28 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.80 2h3aA19 VAL 28 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 2h3aA19 SER 29 H 0.01 0.33 -0.09 -0.55 8.46 8.16 2h3aA19 SER 29 HA 0.01 0.03 0.32 -0.75 4.49 4.09 2h3aA19 SER 29 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2h3aA19 SER 29 HB3 0.01 0.03 0.16 -0.04 3.93 4.08 2h3aA19 THR 30 H 0.02 0.55 -0.36 -0.55 8.28 7.94 2h3aA19 THR 30 HA 0.03 0.06 0.65 -0.75 4.39 4.37 2h3aA19 THR 30 HB 0.04 0.16 0.17 -0.04 4.32 4.64 2h3aA19 THR 30 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.13 2h3aA19 THR 31 H 0.02 0.96 0.20 -0.55 8.28 8.91 2h3aA19 THR 31 HA 0.02 -0.03 0.43 -0.75 4.39 4.06 2h3aA19 THR 31 HB 0.01 0.07 0.19 -0.04 4.32 4.55 2h3aA19 THR 31 HG23 0.00 -0.03 -0.07 -0.04 1.22 1.07 2h3aA19 MET 32 H 0.01 1.12 -0.05 -0.55 8.47 9.01 2h3aA19 MET 32 HA 0.01 -0.02 0.29 -0.75 4.52 4.05 2h3aA19 MET 32 HB2 0.01 0.10 0.03 -0.04 2.15 2.26 2h3aA19 MET 32 HB3 0.01 -0.02 -0.04 -0.04 2.03 1.94 2h3aA19 MET 32 HG2 0.01 0.22 -0.02 -0.04 2.63 2.79 2h3aA19 MET 32 HG3 0.00 -0.09 -0.22 -0.04 2.56 2.21 2h3aA19 MET 32 HE3 -0.00 -0.02 -0.07 -0.04 2.10 1.97 2h3aA19 GLN 33 H 0.02 0.39 -0.29 -0.55 8.47 8.04 2h3aA19 GLN 33 HA 0.02 0.02 0.43 -0.75 4.36 4.08 2h3aA19 GLN 33 HB2 0.03 0.01 0.17 -0.04 2.15 2.32 2h3aA19 GLN 33 HB3 0.03 0.12 0.35 -0.04 2.02 2.47 2h3aA19 GLN 33 HG2 0.03 0.02 -0.45 -0.04 2.40 1.96 2h3aA19 GLN 33 HG3 0.03 0.00 -0.02 -0.04 2.39 2.36 2h3aA19 GLN 33 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 2h3aA19 GLN 33 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.68 2h3aA19 ASN 34 H 0.03 0.71 -0.03 -0.55 8.53 8.69 2h3aA19 ASN 34 HA 0.03 0.03 0.52 -0.75 4.76 4.59 2h3aA19 ASN 34 HB2 0.04 -0.03 0.11 -0.04 2.88 2.96 2h3aA19 ASN 34 HB3 0.03 0.10 0.18 -0.04 2.79 3.07 2h3aA19 ASN 34 HD21 0.05 -0.01 -0.12 -0.04 7.03 6.90 2h3aA19 ASN 34 HD22 0.04 -0.02 -0.06 -0.04 7.74 7.66 2h3aA19 GLU 35 H 0.02 1.07 0.09 -0.55 8.60 9.24 2h3aA19 GLU 35 HA 0.02 -0.11 0.48 -0.75 4.29 3.93 2h3aA19 GLU 35 HB2 0.01 0.19 0.03 -0.04 2.09 2.28 2h3aA19 GLU 35 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2h3aA19 GLU 35 HG2 0.02 0.00 -0.03 -0.04 2.34 2.29 2h3aA19 GLU 35 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 2h3aA19 ALA 36 H 0.02 0.13 -0.86 -0.55 8.40 7.14 2h3aA19 ALA 36 HA 0.02 0.04 0.68 -0.75 4.34 4.32 2h3aA19 ALA 36 HB3 0.02 -0.05 0.09 -0.04 1.41 1.42 2h3aA19 ARG 37 H 0.02 0.60 0.13 -0.55 8.46 8.66 2h3aA19 ARG 37 HA 0.02 0.05 0.52 -0.75 4.34 4.18 2h3aA19 ARG 37 HB2 0.02 0.09 0.28 -0.04 1.90 2.25 2h3aA19 ARG 37 HB3 0.02 -0.02 -0.03 -0.04 1.80 1.73 2h3aA19 ARG 37 HG2 0.02 -0.04 0.01 -0.04 1.67 1.63 2h3aA19 ARG 37 HG3 0.02 0.00 0.03 -0.04 1.67 1.69 2h3aA19 ARG 37 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2h3aA19 ARG 37 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 2h3aA19 ARG 38 H 0.02 0.41 0.13 -0.55 8.46 8.47 2h3aA19 ARG 38 HA 0.02 0.13 0.60 -0.75 4.34 4.34 2h3aA19 ARG 38 HB2 0.03 0.07 0.15 -0.04 1.90 2.11 2h3aA19 ARG 38 HB3 0.03 -0.03 -0.11 -0.04 1.80 1.65 2h3aA19 ARG 38 HG2 0.02 -0.01 0.00 -0.04 1.67 1.64 2h3aA19 ARG 38 HG3 0.02 0.02 -0.01 -0.04 1.67 1.66 2h3aA19 ARG 38 HD2 0.02 -0.00 0.02 -0.04 3.22 3.22 2h3aA19 ARG 38 HD3 0.03 -0.01 0.01 -0.04 3.22 3.20 2h3aA19 LEU 39 H 0.02 0.03 -0.30 -0.55 8.37 7.58 2h3aA19 LEU 39 HA 0.02 0.02 0.42 -0.75 4.35 4.06 2h3aA19 LEU 39 HB2 0.02 -0.01 0.13 -0.04 1.64 1.74 2h3aA19 LEU 39 HB3 0.02 -0.13 0.13 -0.04 1.64 1.62 2h3aA19 LEU 39 HG 0.02 0.24 0.10 -0.04 1.64 1.95 2h3aA19 LEU 39 HD13 0.02 -0.08 -0.64 -0.04 0.93 0.18 2h3aA19 LEU 39 HD23 0.01 -0.06 0.03 -0.04 0.89 0.83 2h3aA19 ARG 40 H 0.03 0.05 -0.18 -0.55 8.46 7.80 2h3aA19 ARG 40 HA 0.03 0.00 0.42 -0.75 4.34 4.04 2h3aA19 ARG 40 HB2 0.03 0.28 -0.52 -0.04 1.90 1.65 2h3aA19 ARG 40 HB3 0.03 -0.11 -0.07 -0.04 1.80 1.62 2h3aA19 ARG 40 HG2 0.03 -0.09 -0.01 -0.04 1.67 1.56 2h3aA19 ARG 40 HG3 0.02 0.17 0.19 -0.04 1.67 2.02 2h3aA19 ARG 40 HD2 0.02 -0.03 0.01 -0.04 3.22 3.18 2h3aA19 ARG 40 HD3 0.02 0.06 -0.03 -0.04 3.22 3.23 2h3aA19 ALA 41 H 0.04 0.20 0.07 -0.55 8.40 8.17 2h3aA19 ALA 41 HA 0.10 0.14 0.95 -0.75 4.34 4.77 2h3aA19 ALA 41 HB3 0.06 0.00 0.03 -0.04 1.41 1.46 2h3aA19 GLU 42 H 0.13 0.11 0.09 -0.55 8.60 8.39 2h3aA19 GLU 42 HA 0.08 0.11 0.50 -0.75 4.29 4.23 2h3aA19 GLU 42 HB2 0.07 -0.00 0.11 -0.04 2.09 2.22 2h3aA19 GLU 42 HB3 0.05 0.11 0.08 -0.04 1.99 2.19 2h3aA19 GLU 42 HG2 0.04 0.02 -0.03 -0.04 2.34 2.33 2h3aA19 GLU 42 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2h3aA19 ARG 43 H 0.07 0.07 0.14 -0.55 8.46 8.18 2h3aA19 ARG 43 HA 0.16 0.06 0.46 -0.75 4.34 4.26 2h3aA19 ARG 43 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 2h3aA19 ARG 43 HB3 0.07 0.09 0.06 -0.04 1.80 1.98 2h3aA19 ARG 43 HG2 0.06 -0.05 0.09 -0.04 1.67 1.73 2h3aA19 ARG 43 HG3 0.04 0.01 0.05 -0.04 1.67 1.72 2h3aA19 ARG 43 HD2 0.04 -0.00 0.03 -0.04 3.22 3.25 2h3aA19 ARG 43 HD3 0.07 0.03 0.07 -0.04 3.22 3.34 2h3aA19 TRP 44 H 0.27 0.15 0.20 -0.55 7.97 8.05 2h3aA19 TRP 44 HA 0.00 0.17 0.87 -0.75 4.62 4.91 2h3aA19 TRP 44 HB2 0.01 0.01 0.04 -0.04 3.23 3.25 2h3aA19 TRP 44 HB3 0.01 -0.01 -0.08 -0.04 3.23 3.11 2h3aA19 TRP 44 HD1 0.01 0.23 -0.37 -0.04 7.22 7.04 2h3aA19 TRP 44 HE1 0.01 -0.02 -0.07 -0.04 10.20 10.08 2h3aA19 TRP 44 HE3 0.00 -0.02 -0.09 -0.04 7.59 7.43 2h3aA19 TRP 44 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.38 2h3aA19 TRP 44 HZ3 -0.00 -0.01 -0.06 -0.04 7.13 7.02 2h3aA19 TRP 44 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.12 2h3aA19 LYS 45 H 0.03 0.08 0.06 -0.55 8.42 8.04 2h3aA19 LYS 45 HA 0.06 0.21 0.86 -0.75 4.32 4.70 2h3aA19 LYS 45 HB2 -0.04 0.02 0.04 -0.04 1.87 1.85 2h3aA19 LYS 45 HB3 -0.03 -0.07 0.25 -0.04 1.79 1.90 2h3aA19 LYS 45 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 2h3aA19 LYS 45 HG3 0.02 0.02 -0.01 -0.04 1.46 1.45 2h3aA19 LYS 45 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 2h3aA19 LYS 45 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 2h3aA19 LYS 45 HE2 -0.01 0.04 0.03 -0.04 2.99 3.00 2h3aA19 LYS 45 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2h3aA19 VAL 46 H 0.06 0.21 0.19 -0.55 8.24 8.16 2h3aA19 VAL 46 HA 0.14 0.06 0.41 -0.75 4.13 3.99 2h3aA19 VAL 46 HB 0.06 0.24 -0.14 -0.04 2.12 2.25 2h3aA19 VAL 46 HG13 0.03 -0.02 -0.14 -0.04 0.97 0.80 2h3aA19 VAL 46 HG23 0.05 0.01 0.08 -0.04 0.95 1.05 2h3aA19 GLU 47 H 0.08 0.32 0.22 -0.55 8.60 8.67 2h3aA19 GLU 47 HA 0.04 0.08 0.48 -0.75 4.29 4.13 2h3aA19 GLU 47 HB2 0.12 -0.08 -0.28 -0.04 2.09 1.82 2h3aA19 GLU 47 HB3 0.06 0.15 0.04 -0.04 1.99 2.20 2h3aA19 GLU 47 HG2 0.02 0.14 0.26 -0.04 2.34 2.72 2h3aA19 GLU 47 HG3 0.04 -0.02 0.03 -0.04 2.34 2.35 2h3aA19 ASN 48 H 0.02 0.09 0.11 -0.55 8.53 8.21 2h3aA19 ASN 48 HA 0.01 0.19 0.73 -0.75 4.76 4.94 2h3aA19 ASN 48 HB2 0.00 -0.01 0.10 -0.04 2.88 2.93 2h3aA19 ASN 48 HB3 -0.00 0.04 0.13 -0.04 2.79 2.91 2h3aA19 ASN 48 HD21 0.00 -0.02 0.11 -0.04 7.03 7.09 2h3aA19 ASN 48 HD22 0.00 0.02 0.04 -0.04 7.74 7.76 2h3aA19 GLN 49 H -0.00 0.18 0.16 -0.55 8.47 8.26 2h3aA19 GLN 49 HA -0.03 0.18 0.94 -0.75 4.36 4.69 2h3aA19 GLN 49 HB2 -0.01 0.03 -0.01 -0.04 2.15 2.12 2h3aA19 GLN 49 HB3 -0.01 0.01 -0.07 -0.04 2.02 1.91 2h3aA19 GLN 49 HG2 -0.01 -0.03 0.17 -0.04 2.40 2.50 2h3aA19 GLN 49 HG3 -0.00 0.03 -0.07 -0.04 2.39 2.31 2h3aA19 GLN 49 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 2h3aA19 GLN 49 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 2h3aA19 GLU 50 H -0.08 0.25 0.17 -0.55 8.60 8.38 2h3aA19 GLU 50 HA -0.03 0.17 0.72 -0.75 4.29 4.40 2h3aA19 GLU 50 HB2 -0.03 0.01 0.08 -0.04 2.09 2.12 2h3aA19 GLU 50 HB3 -0.03 0.02 -0.24 -0.04 1.99 1.70 2h3aA19 GLU 50 HG2 -0.05 -0.01 -0.11 -0.04 2.34 2.13 2h3aA19 GLU 50 HG3 -0.09 -0.01 -0.09 -0.04 2.34 2.11 2h3aA19 GLY 51 H -0.02 0.28 0.20 -0.55 8.43 8.34 2h3aA19 GLY 51 HA2 -0.02 0.02 0.38 -0.51 4.01 3.87 2h3aA19 GLY 51 HA3 0.01 0.14 0.37 -0.51 4.01 4.03 2h3aA19 MET 52 H 0.04 0.14 0.10 -0.55 8.47 8.20 2h3aA19 MET 52 HA 0.02 0.17 0.80 -0.75 4.52 4.76 2h3aA19 MET 52 HB2 0.01 -0.06 -0.08 -0.04 2.15 1.98 2h3aA19 MET 52 HB3 0.02 0.03 0.06 -0.04 2.03 2.09 2h3aA19 MET 52 HG2 0.01 0.12 0.11 -0.04 2.63 2.83 2h3aA19 MET 52 HG3 0.01 -0.03 -0.00 -0.04 2.56 2.50 2h3aA19 MET 52 HE3 0.01 0.02 0.12 -0.04 2.10 2.21 2h3aA19 VAL 53 H 0.03 0.16 0.22 -0.55 8.24 8.11 2h3aA19 VAL 53 HA 0.03 0.17 0.82 -0.75 4.13 4.40 2h3aA19 VAL 53 HB 0.02 0.00 -0.14 -0.04 2.12 1.96 2h3aA19 VAL 53 HG13 0.02 0.04 -0.04 -0.04 0.97 0.96 2h3aA19 VAL 53 HG23 0.01 0.02 0.13 -0.04 0.95 1.07 2h3aA19 GLU 54 H 0.02 0.10 0.18 -0.55 8.60 8.35 2h3aA19 GLU 54 HA 0.04 0.01 0.41 -0.75 4.29 3.99 2h3aA19 GLU 54 HB2 0.01 0.00 0.14 -0.04 2.09 2.21 2h3aA19 GLU 54 HB3 0.01 0.04 0.05 -0.04 1.99 2.06 2h3aA19 GLU 54 HG2 -0.00 -0.00 0.10 -0.04 2.34 2.40 2h3aA19 GLU 54 HG3 0.01 0.01 0.13 -0.04 2.34 2.44 2h3aA19 VAL 55 H 0.04 0.02 0.10 -0.55 8.24 7.85 2h3aA19 VAL 55 HA 0.04 0.26 0.88 -0.75 4.13 4.56 2h3aA19 VAL 55 HB 0.07 -0.13 0.16 -0.04 2.12 2.18 2h3aA19 VAL 55 HG13 0.05 0.05 0.04 -0.04 0.97 1.08 2h3aA19 VAL 55 HG23 0.09 0.06 -0.08 -0.04 0.95 0.98 2h3aA19 ALA 56 H 0.06 0.14 0.01 -0.55 8.40 8.05 2h3aA19 ALA 56 HA 0.03 0.05 0.58 -0.75 4.34 4.24 2h3aA19 ALA 56 HB3 0.05 0.05 -0.00 -0.04 1.41 1.47 2h3aA19 ARG 57 H 0.02 0.07 0.07 -0.55 8.46 8.07 2h3aA19 ARG 57 HA 0.08 0.07 0.38 -0.75 4.34 4.10 2h3aA19 ARG 57 HB2 0.03 -0.05 0.06 -0.04 1.90 1.89 2h3aA19 ARG 57 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 2h3aA19 ARG 57 HG2 -0.05 0.06 -0.16 -0.04 1.67 1.48 2h3aA19 ARG 57 HG3 -0.02 -0.05 -0.14 -0.04 1.67 1.42 2h3aA19 ARG 57 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.07 2h3aA19 ARG 57 HD3 -0.02 0.00 0.03 -0.04 3.22 3.20 2h3aA19 PHE 58 H 0.14 0.10 0.00 -0.55 8.34 8.03 2h3aA19 PHE 58 HA 0.01 -0.01 0.46 -0.75 4.62 4.33 2h3aA19 PHE 58 HB2 0.01 0.15 -0.34 -0.04 3.15 2.94 2h3aA19 PHE 58 HB3 0.01 0.01 0.11 -0.04 3.06 3.15 2h3aA19 PHE 58 HD2 0.01 0.05 -0.19 -0.04 7.28 7.11 2h3aA19 PHE 58 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 2h3aA19 PHE 58 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 2h3aA19 ILE 59 H 0.09 0.07 0.02 -0.55 8.25 7.88 2h3aA19 ILE 59 HA 0.13 0.27 0.89 -0.75 4.18 4.71 2h3aA19 ILE 59 HB 0.05 -0.13 0.19 -0.04 1.89 1.95 2h3aA19 ILE 59 HG12 0.05 0.11 0.00 -0.04 1.49 1.61 2h3aA19 ILE 59 HG13 0.08 -0.07 -0.35 -0.04 1.21 0.83 2h3aA19 ILE 59 HG23 0.05 0.01 -0.08 -0.04 0.93 0.87 2h3aA19 ILE 59 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2h3aA19 GLU 60 H 0.06 0.04 0.09 -0.55 8.60 8.25 2h3aA19 GLU 60 HA 0.05 -0.02 0.35 -0.75 4.29 3.92 2h3aA19 GLU 60 HB2 0.12 -0.09 -0.09 -0.04 2.09 2.00 2h3aA19 GLU 60 HB3 0.18 0.15 0.15 -0.04 1.99 2.43 2h3aA19 GLU 60 HG2 0.04 -0.02 0.03 -0.04 2.34 2.35 2h3aA19 GLU 60 HG3 0.09 0.02 0.01 -0.04 2.34 2.42 2h3aA19 MET 61 H 0.04 0.07 -0.07 -0.55 8.47 7.97 2h3aA19 MET 61 HA 0.04 0.23 0.91 -0.75 4.52 4.95 2h3aA19 MET 61 HB2 0.04 0.00 -0.21 -0.04 2.15 1.95 2h3aA19 MET 61 HB3 0.03 -0.04 0.17 -0.04 2.03 2.15 2h3aA19 MET 61 HG2 0.03 -0.05 -0.02 -0.04 2.63 2.55 2h3aA19 MET 61 HG3 0.03 0.06 -0.07 -0.04 2.56 2.54 2h3aA19 MET 61 HE3 0.04 0.06 -0.04 -0.04 2.10 2.11 2h3aA19 ASN 62 H 0.03 0.16 0.01 -0.55 8.53 8.18 2h3aA19 ASN 62 HA 0.03 0.22 0.85 -0.75 4.76 5.10 2h3aA19 ASN 62 HB2 0.03 -0.04 0.11 -0.04 2.88 2.93 2h3aA19 ASN 62 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.72 2h3aA19 ASN 62 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.90 2h3aA19 ASN 62 HD22 0.03 0.03 -0.03 -0.04 7.74 7.72 2h3aA19 GLY 63 H 0.03 0.07 0.07 -0.55 8.43 8.06 2h3aA19 GLY 63 HA2 0.05 -0.04 0.38 -0.51 4.01 3.88 2h3aA19 GLY 63 HA3 0.04 0.25 0.85 -0.51 4.01 4.63 2h3aA19 SER 64 H 0.10 0.23 0.17 -0.55 8.46 8.42 2h3aA19 SER 64 HA 0.08 0.17 0.62 -0.75 4.49 4.60 2h3aA19 SER 64 HB2 0.04 0.12 -0.11 -0.04 3.95 3.96 2h3aA19 SER 64 HB3 0.06 -0.04 -0.01 -0.04 3.93 3.89 2h3aA19 PHE 65 H 0.12 0.22 -0.02 -0.55 8.34 8.11 2h3aA19 PHE 65 HA 0.01 -0.00 0.46 -0.75 4.62 4.33 2h3aA19 PHE 65 HB2 0.01 0.03 -0.39 -0.04 3.15 2.75 2h3aA19 PHE 65 HB3 0.01 0.03 0.11 -0.04 3.06 3.16 2h3aA19 PHE 65 HD2 0.01 0.12 0.09 -0.04 7.28 7.45 2h3aA19 PHE 65 HE2 0.01 -0.00 0.03 -0.04 7.38 7.37 2h3aA19 PHE 65 HZ 0.01 -0.00 0.03 -0.04 7.32 7.30 2h3aA19 ALA 66 H -0.16 0.13 0.01 -0.55 8.40 7.83 2h3aA19 ALA 66 HA 0.01 0.15 0.49 -0.75 4.34 4.23 2h3aA19 ALA 66 HB3 0.01 0.05 0.05 -0.04 1.41 1.49 2h3aA19 ASP 67 H -0.21 0.16 0.03 -0.55 8.40 7.83 2h3aA19 ASP 67 HA -0.07 0.21 0.98 -0.75 4.63 5.00 2h3aA19 ASP 67 HB2 -0.22 0.01 0.21 -0.04 2.71 2.66 2h3aA19 ASP 67 HB3 -0.11 0.04 0.07 -0.04 2.70 2.66 2h3aA19 GLU 68 H -0.03 0.36 0.14 -0.55 8.60 8.53 2h3aA19 GLU 68 HA -0.02 0.05 0.43 -0.75 4.29 4.00 2h3aA19 GLU 68 HB2 -0.01 -0.06 -0.45 -0.04 2.09 1.53 2h3aA19 GLU 68 HB3 0.01 0.15 -0.05 -0.04 1.99 2.06 2h3aA19 GLU 68 HG2 -0.00 0.03 0.22 -0.04 2.34 2.55 2h3aA19 GLU 68 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 2h3aA19 ASN 69 H 0.01 0.12 0.11 -0.55 8.53 8.22 2h3aA19 ASN 69 HA 0.01 0.23 0.89 -0.75 4.76 5.14 2h3aA19 ASN 69 HB2 0.02 -0.22 0.17 -0.04 2.88 2.81 2h3aA19 ASN 69 HB3 0.00 0.05 0.00 -0.04 2.79 2.81 2h3aA19 ASN 69 HD21 0.03 0.03 -0.33 -0.04 7.03 6.71 2h3aA19 ASN 69 HD22 0.02 0.03 -0.11 -0.04 7.74 7.65 2h3aA19 LYS 70 H 0.03 -0.07 0.15 -0.55 8.42 7.97 2h3aA19 LYS 70 HA 0.04 0.14 0.62 -0.75 4.32 4.37 2h3aA19 LYS 70 HB2 0.03 0.06 -0.27 -0.04 1.87 1.65 2h3aA19 LYS 70 HB3 0.05 -0.04 -0.06 -0.04 1.79 1.70 2h3aA19 LYS 70 HG2 0.04 -0.01 0.08 -0.04 1.46 1.53 2h3aA19 LYS 70 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.41 2h3aA19 LYS 70 HD2 0.04 -0.07 -0.08 -0.04 1.69 1.54 2h3aA19 LYS 70 HD3 0.07 0.03 -0.23 -0.04 1.68 1.52 2h3aA19 LYS 70 HE2 0.09 0.04 -0.37 -0.04 2.99 2.71 2h3aA19 LYS 70 HE3 0.04 -0.13 -0.03 -0.04 2.99 2.83 2h3aA19 ASP 71 H 0.06 -0.08 0.14 -0.55 8.40 7.97 2h3aA19 ASP 71 HA 0.07 -0.10 0.42 -0.75 4.63 4.27 2h3aA19 ASP 71 HB2 0.06 -0.08 -0.19 -0.04 2.71 2.45 2h3aA19 ASP 71 HB3 0.12 0.24 0.41 -0.04 2.70 3.44 2h3aA19 TRP 72 H 0.10 0.02 0.06 -0.55 7.97 7.59 2h3aA19 TRP 72 HA 0.00 0.04 0.19 -0.75 4.62 4.10 2h3aA19 TRP 72 HB2 0.00 -0.01 -0.40 -0.04 3.23 2.78 2h3aA19 TRP 72 HB3 0.00 0.13 0.28 -0.04 3.23 3.60 2h3aA19 TRP 72 HD1 0.00 -0.01 0.04 -0.04 7.22 7.21 2h3aA19 TRP 72 HE1 0.00 -0.00 0.01 -0.04 10.20 10.17 2h3aA19 TRP 72 HE3 0.00 0.03 -0.05 -0.04 7.59 7.53 2h3aA19 TRP 72 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 2h3aA19 TRP 72 HZ3 0.00 -0.00 -0.01 -0.04 7.13 7.08 2h3aA19 TRP 72 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.14