============================================================================= 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 -10.067 -6.117 0.427 -99.200 -91.000 TYR 20 0.840 -15.573 3.291 -0.625 -99.200 -91.000 TRP 44 1.040 2.139 0.228 4.831 -99.200 -91.000 TRP6 44 1.020 2.300 0.688 7.141 -99.200 -91.000 PHE 58 1.000 -21.069 1.914 -13.649 -99.200 -91.000 PHE 65 1.000 -32.673 28.936 -17.295 -99.200 -91.000 TRP 72 1.040 -38.030 50.513 -21.270 -99.200 -91.000 TRP6 72 1.020 -38.848 52.061 -22.855 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3aA14 MET 1 HA 0.00 -0.10 0.20 -0.75 4.52 3.87 2h3aA14 MET 1 HB2 0.00 0.03 -0.03 -0.04 2.15 2.12 2h3aA14 MET 1 HB3 0.00 -0.02 0.04 -0.04 2.03 2.01 2h3aA14 MET 1 HG2 0.00 -0.02 0.07 -0.04 2.63 2.65 2h3aA14 MET 1 HG3 0.00 0.00 0.01 -0.04 2.56 2.53 2h3aA14 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2h3aA14 LYS 2 H 0.00 0.06 0.05 -0.55 8.42 7.98 2h3aA14 LYS 2 HA 0.01 -0.04 0.33 -0.75 4.32 3.86 2h3aA14 LYS 2 HB2 0.00 -0.02 -0.08 -0.04 1.87 1.74 2h3aA14 LYS 2 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 2h3aA14 LYS 2 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 2h3aA14 LYS 2 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 2h3aA14 LYS 2 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 2h3aA14 LYS 2 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 2h3aA14 LYS 2 HE2 0.00 0.01 -0.10 -0.04 2.99 2.87 2h3aA14 LYS 2 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2h3aA14 GLN 3 H 0.00 0.10 0.12 -0.55 8.47 8.14 2h3aA14 GLN 3 HA -0.00 0.16 0.95 -0.75 4.36 4.71 2h3aA14 GLN 3 HB2 0.00 0.14 0.04 -0.04 2.15 2.29 2h3aA14 GLN 3 HB3 0.00 -0.06 0.15 -0.04 2.02 2.08 2h3aA14 GLN 3 HG2 -0.00 -0.03 -0.06 -0.04 2.40 2.27 2h3aA14 GLN 3 HG3 -0.00 -0.04 -0.46 -0.04 2.39 1.84 2h3aA14 GLN 3 HE21 -0.00 0.01 -0.16 -0.04 6.97 6.78 2h3aA14 GLN 3 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 2h3aA14 ARG 4 H -0.00 0.21 0.08 -0.55 8.46 8.20 2h3aA14 ARG 4 HA -0.00 0.06 0.61 -0.75 4.34 4.25 2h3aA14 ARG 4 HB2 -0.00 0.03 0.07 -0.04 1.90 1.95 2h3aA14 ARG 4 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.79 2h3aA14 ARG 4 HG2 -0.01 0.04 -0.14 -0.04 1.67 1.52 2h3aA14 ARG 4 HG3 -0.00 -0.01 -0.03 -0.04 1.67 1.59 2h3aA14 ARG 4 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2h3aA14 ARG 4 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2h3aA14 ILE 5 H -0.01 0.20 0.24 -0.55 8.25 8.14 2h3aA14 ILE 5 HA -0.01 0.17 0.85 -0.75 4.18 4.43 2h3aA14 ILE 5 HB -0.01 0.03 0.03 -0.04 1.89 1.89 2h3aA14 ILE 5 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 2h3aA14 ILE 5 HG13 -0.02 -0.04 -0.35 -0.04 1.21 0.76 2h3aA14 ILE 5 HG23 -0.00 0.02 -0.05 -0.04 0.93 0.85 2h3aA14 ILE 5 HD13 0.00 0.00 -0.04 -0.04 0.88 0.81 2h3aA14 THR 6 H -0.03 0.25 0.11 -0.55 8.28 8.07 2h3aA14 THR 6 HA -0.06 0.17 1.01 -0.75 4.39 4.76 2h3aA14 THR 6 HB -0.05 0.05 -0.10 -0.04 4.32 4.18 2h3aA14 THR 6 HG23 -0.03 0.03 -0.11 -0.04 1.22 1.07 2h3aA14 VAL 7 H -0.11 0.20 0.01 -0.55 8.24 7.79 2h3aA14 VAL 7 HA -0.07 0.21 0.83 -0.75 4.13 4.35 2h3aA14 VAL 7 HB -0.07 0.00 0.05 -0.04 2.12 2.07 2h3aA14 VAL 7 HG13 -0.11 -0.01 -0.09 -0.04 0.97 0.72 2h3aA14 VAL 7 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 2h3aA14 THR 8 H -0.08 0.30 0.01 -0.55 8.28 7.96 2h3aA14 THR 8 HA -0.16 0.04 0.49 -0.75 4.39 4.01 2h3aA14 THR 8 HB -0.06 0.00 0.09 -0.04 4.32 4.31 2h3aA14 THR 8 HG23 -0.06 0.02 -0.02 -0.04 1.22 1.11 2h3aA14 VAL 9 H -0.30 0.36 0.20 -0.55 8.24 7.95 2h3aA14 VAL 9 HA -0.01 0.26 0.71 -0.75 4.13 4.33 2h3aA14 VAL 9 HB 0.04 -0.24 0.22 -0.04 2.12 2.11 2h3aA14 VAL 9 HG13 -0.03 0.01 -0.48 -0.04 0.97 0.43 2h3aA14 VAL 9 HG23 0.02 0.01 0.05 -0.04 0.95 0.98 2h3aA14 ASP 10 H 0.06 0.28 -0.04 -0.55 8.40 8.16 2h3aA14 ASP 10 HA 0.41 -0.04 0.47 -0.75 4.63 4.72 2h3aA14 ASP 10 HB2 0.15 0.00 0.16 -0.04 2.71 2.98 2h3aA14 ASP 10 HB3 0.09 0.07 0.31 -0.04 2.70 3.13 2h3aA14 SER 11 H 0.15 0.92 -0.35 -0.55 8.46 8.64 2h3aA14 SER 11 HA 0.05 0.07 0.42 -0.75 4.49 4.27 2h3aA14 SER 11 HB2 0.00 0.17 -0.09 -0.04 3.95 3.99 2h3aA14 SER 11 HB3 0.00 -0.04 -0.18 -0.04 3.93 3.67 2h3aA14 ASP 12 H 0.07 0.16 0.08 -0.55 8.40 8.16 2h3aA14 ASP 12 HA 0.13 0.12 0.54 -0.75 4.63 4.67 2h3aA14 ASP 12 HB2 0.08 -0.02 0.24 -0.04 2.71 2.96 2h3aA14 ASP 12 HB3 0.11 0.11 0.23 -0.04 2.70 3.11 2h3aA14 SER 13 H 0.12 0.77 -0.48 -0.55 8.46 8.34 2h3aA14 SER 13 HA 0.08 0.08 0.36 -0.75 4.49 4.25 2h3aA14 SER 13 HB2 0.12 0.36 0.16 -0.04 3.95 4.55 2h3aA14 SER 13 HB3 0.08 -0.03 0.15 -0.04 3.93 4.09 2h3aA14 TYR 14 H 0.19 0.11 -0.74 -0.55 8.29 7.30 2h3aA14 TYR 14 HA 0.01 0.13 0.37 -0.75 4.56 4.31 2h3aA14 TYR 14 HB2 0.01 0.07 0.03 -0.04 3.06 3.12 2h3aA14 TYR 14 HB3 0.01 0.28 0.05 -0.04 2.98 3.28 2h3aA14 TYR 14 HD2 -0.01 -0.03 -0.35 -0.04 7.15 6.72 2h3aA14 TYR 14 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 2h3aA14 GLN 15 H -0.02 0.08 -0.17 -0.55 8.47 7.81 2h3aA14 GLN 15 HA -0.75 0.08 0.26 -0.75 4.36 3.20 2h3aA14 GLN 15 HB2 -0.08 0.09 -0.26 -0.04 2.15 1.86 2h3aA14 GLN 15 HB3 -0.11 0.19 -0.05 -0.04 2.02 2.01 2h3aA14 GLN 15 HG2 0.03 0.05 -0.22 -0.04 2.40 2.22 2h3aA14 GLN 15 HG3 0.09 -0.18 0.05 -0.04 2.39 2.31 2h3aA14 GLN 15 HE21 0.00 0.04 -0.48 -0.04 6.97 6.49 2h3aA14 GLN 15 HE22 0.04 0.31 0.12 -0.04 7.69 8.11 2h3aA14 LEU 16 H -0.09 0.16 -0.43 -0.55 8.37 7.47 2h3aA14 LEU 16 HA -0.05 0.09 0.35 -0.75 4.35 3.98 2h3aA14 LEU 16 HB2 0.01 0.06 0.08 -0.04 1.64 1.74 2h3aA14 LEU 16 HB3 0.05 0.05 -0.07 -0.04 1.64 1.62 2h3aA14 LEU 16 HG 0.01 -0.01 -0.03 -0.04 1.64 1.57 2h3aA14 LEU 16 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2h3aA14 LEU 16 HD23 0.06 0.01 -0.06 -0.04 0.89 0.87 2h3aA14 LEU 17 H -0.12 0.35 -0.11 -0.55 8.37 7.95 2h3aA14 LEU 17 HA -0.36 0.08 0.38 -0.75 4.35 3.69 2h3aA14 LEU 17 HB2 -0.08 0.12 0.23 -0.04 1.64 1.87 2h3aA14 LEU 17 HB3 -0.18 -0.00 0.11 -0.04 1.64 1.53 2h3aA14 LEU 17 HG 0.01 0.06 0.06 -0.04 1.64 1.74 2h3aA14 LEU 17 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.67 2h3aA14 LEU 17 HD23 0.16 0.01 0.02 -0.04 0.89 1.04 2h3aA14 LYS 18 H -0.38 0.48 -0.23 -0.55 8.42 7.73 2h3aA14 LYS 18 HA -0.26 -0.23 0.66 -0.75 4.32 3.74 2h3aA14 LYS 18 HB2 -0.15 0.03 0.00 -0.04 1.87 1.71 2h3aA14 LYS 18 HB3 -0.20 -0.10 0.11 -0.04 1.79 1.55 2h3aA14 LYS 18 HG2 -1.00 0.08 0.04 -0.04 1.46 0.54 2h3aA14 LYS 18 HG3 -0.36 0.36 0.13 -0.04 1.46 1.55 2h3aA14 LYS 18 HD2 -0.14 -0.05 -0.04 -0.04 1.69 1.42 2h3aA14 LYS 18 HD3 -0.24 -0.08 -0.04 -0.04 1.68 1.28 2h3aA14 LYS 18 HE2 -0.55 -0.22 -0.01 -0.04 2.99 2.17 2h3aA14 LYS 18 HE3 -0.27 0.17 0.11 -0.04 2.99 2.96 2h3aA14 ALA 19 H -0.24 0.42 -0.15 -0.55 8.40 7.89 2h3aA14 ALA 19 HA -0.08 0.01 0.23 -0.75 4.34 3.75 2h3aA14 ALA 19 HB3 -0.06 -0.02 0.04 -0.04 1.41 1.33 2h3aA14 TYR 20 H -0.16 0.32 -0.43 -0.55 8.29 7.46 2h3aA14 TYR 20 HA -0.02 0.17 0.76 -0.75 4.56 4.72 2h3aA14 TYR 20 HB2 -0.02 -0.02 0.04 -0.04 3.06 3.02 2h3aA14 TYR 20 HB3 -0.03 0.02 0.01 -0.04 2.98 2.95 2h3aA14 TYR 20 HD2 -0.02 0.02 -0.44 -0.04 7.15 6.68 2h3aA14 TYR 20 HE2 -0.01 -0.00 -0.14 -0.04 6.85 6.66 2h3aA14 ASP 21 H -0.51 0.11 0.04 -0.55 8.40 7.50 2h3aA14 ASP 21 HA -0.03 0.03 0.20 -0.75 4.63 4.07 2h3aA14 ASP 21 HB2 0.26 0.18 -0.21 -0.04 2.71 2.90 2h3aA14 ASP 21 HB3 0.13 -0.10 0.18 -0.04 2.70 2.87 2h3aA14 VAL 22 H -0.46 0.17 0.37 -0.55 8.24 7.77 2h3aA14 VAL 22 HA -0.06 0.16 0.77 -0.75 4.13 4.25 2h3aA14 VAL 22 HB -0.38 0.08 -0.05 -0.04 2.12 1.73 2h3aA14 VAL 22 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 2h3aA14 VAL 22 HG23 0.23 0.03 -0.28 -0.04 0.95 0.89 2h3aA14 ASN 23 H -0.33 0.27 -0.49 -0.55 8.53 7.43 2h3aA14 ASN 23 HA -0.11 0.02 0.22 -0.75 4.76 4.14 2h3aA14 ASN 23 HB2 0.15 0.04 0.13 -0.04 2.88 3.15 2h3aA14 ASN 23 HB3 -0.02 0.04 0.02 -0.04 2.79 2.80 2h3aA14 ASN 23 HD21 -0.04 0.02 -0.24 -0.04 7.03 6.73 2h3aA14 ASN 23 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.62 2h3aA14 ILE 24 H 0.04 0.03 0.37 -0.55 8.25 8.14 2h3aA14 ILE 24 HA 0.04 0.10 0.63 -0.75 4.18 4.20 2h3aA14 ILE 24 HB 0.04 0.02 0.06 -0.04 1.89 1.97 2h3aA14 ILE 24 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 2h3aA14 ILE 24 HG13 0.16 0.01 -0.56 -0.04 1.21 0.78 2h3aA14 ILE 24 HG23 0.06 0.07 0.08 -0.04 0.93 1.09 2h3aA14 ILE 24 HD13 0.07 0.02 0.01 -0.04 0.88 0.94 2h3aA14 SER 25 H 0.03 0.11 0.26 -0.55 8.46 8.30 2h3aA14 SER 25 HA 0.03 0.09 0.42 -0.75 4.49 4.28 2h3aA14 SER 25 HB2 0.03 0.09 0.12 -0.04 3.95 4.14 2h3aA14 SER 25 HB3 0.02 0.02 0.22 -0.04 3.93 4.15 2h3aA14 GLY 26 H 0.05 0.14 -0.07 -0.55 8.43 8.00 2h3aA14 GLY 26 HA2 0.07 0.16 0.61 -0.51 4.01 4.35 2h3aA14 GLY 26 HA3 0.11 0.09 0.25 -0.51 4.01 3.96 2h3aA14 LEU 27 H 0.05 -0.02 -0.34 -0.55 8.37 7.51 2h3aA14 LEU 27 HA 0.06 0.08 0.35 -0.75 4.35 4.08 2h3aA14 LEU 27 HB2 0.04 -0.00 -0.06 -0.04 1.64 1.58 2h3aA14 LEU 27 HB3 0.04 -0.03 0.17 -0.04 1.64 1.78 2h3aA14 LEU 27 HG 0.06 -0.03 -0.02 -0.04 1.64 1.60 2h3aA14 LEU 27 HD13 0.09 0.00 -0.04 -0.04 0.93 0.94 2h3aA14 LEU 27 HD23 0.05 0.08 0.02 -0.04 0.89 1.01 2h3aA14 VAL 28 H 0.04 0.49 0.03 -0.55 8.24 8.26 2h3aA14 VAL 28 HA 0.03 0.02 0.38 -0.75 4.13 3.81 2h3aA14 VAL 28 HB 0.03 0.24 0.16 -0.04 2.12 2.50 2h3aA14 VAL 28 HG13 0.02 0.01 -0.18 -0.04 0.97 0.77 2h3aA14 VAL 28 HG23 0.03 -0.03 0.02 -0.04 0.95 0.93 2h3aA14 SER 29 H 0.03 0.34 -0.10 -0.55 8.46 8.18 2h3aA14 SER 29 HA 0.02 0.02 0.35 -0.75 4.49 4.12 2h3aA14 SER 29 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 2h3aA14 SER 29 HB3 0.03 0.08 0.20 -0.04 3.93 4.19 2h3aA14 THR 30 H 0.04 0.66 -0.22 -0.55 8.28 8.22 2h3aA14 THR 30 HA 0.02 0.06 0.60 -0.75 4.39 4.31 2h3aA14 THR 30 HB 0.05 0.13 0.14 -0.04 4.32 4.59 2h3aA14 THR 30 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.15 2h3aA14 THR 31 H 0.04 0.91 0.14 -0.55 8.28 8.82 2h3aA14 THR 31 HA 0.03 -0.03 0.46 -0.75 4.39 4.09 2h3aA14 THR 31 HB 0.03 0.03 0.11 -0.04 4.32 4.45 2h3aA14 THR 31 HG23 0.03 -0.03 -0.04 -0.04 1.22 1.14 2h3aA14 MET 32 H 0.02 0.96 -0.12 -0.55 8.47 8.79 2h3aA14 MET 32 HA 0.02 -0.04 0.35 -0.75 4.52 4.09 2h3aA14 MET 32 HB2 0.01 0.18 0.10 -0.04 2.15 2.41 2h3aA14 MET 32 HB3 0.01 -0.05 -0.01 -0.04 2.03 1.95 2h3aA14 MET 32 HG2 0.02 -0.10 0.02 -0.04 2.63 2.53 2h3aA14 MET 32 HG3 0.02 -0.06 -0.40 -0.04 2.56 2.08 2h3aA14 MET 32 HE3 0.01 -0.02 -0.05 -0.04 2.10 1.99 2h3aA14 GLN 33 H 0.01 0.38 -0.36 -0.55 8.47 7.96 2h3aA14 GLN 33 HA 0.01 0.04 0.45 -0.75 4.36 4.10 2h3aA14 GLN 33 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 2h3aA14 GLN 33 HB3 0.01 0.16 0.23 -0.04 2.02 2.38 2h3aA14 GLN 33 HG2 0.01 0.02 0.05 -0.04 2.40 2.44 2h3aA14 GLN 33 HG3 0.01 0.03 -0.43 -0.04 2.39 1.95 2h3aA14 GLN 33 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2h3aA14 GLN 33 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 2h3aA14 ASN 34 H 0.01 0.39 -0.07 -0.55 8.53 8.32 2h3aA14 ASN 34 HA 0.01 0.04 0.48 -0.75 4.76 4.54 2h3aA14 ASN 34 HB2 0.01 -0.02 0.11 -0.04 2.88 2.94 2h3aA14 ASN 34 HB3 0.02 0.07 0.19 -0.04 2.79 3.03 2h3aA14 ASN 34 HD21 0.01 -0.02 -0.18 -0.04 7.03 6.81 2h3aA14 ASN 34 HD22 0.01 -0.05 -0.23 -0.04 7.74 7.42 2h3aA14 GLU 35 H 0.02 0.97 0.03 -0.55 8.60 9.07 2h3aA14 GLU 35 HA 0.01 -0.07 0.42 -0.75 4.29 3.91 2h3aA14 GLU 35 HB2 0.02 0.15 0.05 -0.04 2.09 2.26 2h3aA14 GLU 35 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 2h3aA14 GLU 35 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 2h3aA14 GLU 35 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 2h3aA14 ALA 36 H 0.01 0.66 -0.22 -0.55 8.40 8.30 2h3aA14 ALA 36 HA 0.01 -0.04 0.39 -0.75 4.34 3.95 2h3aA14 ALA 36 HB3 0.01 -0.02 0.14 -0.04 1.41 1.49 2h3aA14 ARG 37 H 0.01 0.50 -0.22 -0.55 8.46 8.20 2h3aA14 ARG 37 HA 0.00 0.03 0.55 -0.75 4.34 4.18 2h3aA14 ARG 37 HB2 0.01 0.13 0.24 -0.04 1.90 2.24 2h3aA14 ARG 37 HB3 0.00 -0.03 -0.05 -0.04 1.80 1.68 2h3aA14 ARG 37 HG2 0.00 -0.04 0.02 -0.04 1.67 1.62 2h3aA14 ARG 37 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2h3aA14 ARG 37 HD2 0.00 0.01 -0.01 -0.04 3.22 3.19 2h3aA14 ARG 37 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 2h3aA14 ARG 38 H 0.01 0.84 0.20 -0.55 8.46 8.95 2h3aA14 ARG 38 HA 0.01 0.08 0.58 -0.75 4.34 4.26 2h3aA14 ARG 38 HB2 0.01 0.15 0.12 -0.04 1.90 2.13 2h3aA14 ARG 38 HB3 0.01 -0.07 -0.11 -0.04 1.80 1.59 2h3aA14 ARG 38 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 2h3aA14 ARG 38 HG3 0.00 0.03 0.04 -0.04 1.67 1.70 2h3aA14 ARG 38 HD2 0.01 0.02 -0.00 -0.04 3.22 3.20 2h3aA14 ARG 38 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 2h3aA14 LEU 39 H 0.01 0.30 -0.03 -0.55 8.37 8.11 2h3aA14 LEU 39 HA 0.01 -0.17 0.39 -0.75 4.35 3.82 2h3aA14 LEU 39 HB2 0.01 0.09 -0.19 -0.04 1.64 1.50 2h3aA14 LEU 39 HB3 0.01 -0.10 0.16 -0.04 1.64 1.66 2h3aA14 LEU 39 HG 0.01 0.10 0.03 -0.04 1.64 1.73 2h3aA14 LEU 39 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.85 2h3aA14 LEU 39 HD23 0.01 -0.06 -0.06 -0.04 0.89 0.74 2h3aA14 ARG 40 H 0.01 0.01 -0.16 -0.55 8.46 7.77 2h3aA14 ARG 40 HA 0.01 0.03 0.48 -0.75 4.34 4.11 2h3aA14 ARG 40 HB2 0.01 0.37 -0.39 -0.04 1.90 1.85 2h3aA14 ARG 40 HB3 0.01 -0.11 0.12 -0.04 1.80 1.77 2h3aA14 ARG 40 HG2 0.00 -0.09 0.02 -0.04 1.67 1.56 2h3aA14 ARG 40 HG3 0.01 -0.08 0.09 -0.04 1.67 1.64 2h3aA14 ARG 40 HD2 0.01 0.45 0.17 -0.04 3.22 3.81 2h3aA14 ARG 40 HD3 0.00 -0.09 0.05 -0.04 3.22 3.14 2h3aA14 ALA 41 H 0.01 0.26 0.07 -0.55 8.40 8.20 2h3aA14 ALA 41 HA 0.01 0.06 0.42 -0.75 4.34 4.07 2h3aA14 ALA 41 HB3 0.02 0.05 -0.03 -0.04 1.41 1.40 2h3aA14 GLU 42 H 0.01 0.17 -0.01 -0.55 8.60 8.22 2h3aA14 GLU 42 HA 0.05 0.06 0.50 -0.75 4.29 4.15 2h3aA14 GLU 42 HB2 0.04 0.18 -0.01 -0.04 2.09 2.25 2h3aA14 GLU 42 HB3 0.03 -0.02 0.01 -0.04 1.99 1.96 2h3aA14 GLU 42 HG2 0.11 -0.00 -0.14 -0.04 2.34 2.27 2h3aA14 GLU 42 HG3 0.07 0.01 0.00 -0.04 2.34 2.39 2h3aA14 ARG 43 H 0.06 0.25 0.15 -0.55 8.46 8.36 2h3aA14 ARG 43 HA -0.16 0.14 0.65 -0.75 4.34 4.22 2h3aA14 ARG 43 HB2 -0.05 -0.06 -0.07 -0.04 1.90 1.68 2h3aA14 ARG 43 HB3 -0.17 0.07 0.07 -0.04 1.80 1.73 2h3aA14 ARG 43 HG2 -0.07 0.07 -0.34 -0.04 1.67 1.29 2h3aA14 ARG 43 HG3 -0.11 -0.01 -0.03 -0.04 1.67 1.48 2h3aA14 ARG 43 HD2 -0.19 -0.02 0.07 -0.04 3.22 3.04 2h3aA14 ARG 43 HD3 -0.39 -0.04 0.16 -0.04 3.22 2.91 2h3aA14 TRP 44 H -0.62 0.26 0.19 -0.55 7.97 7.26 2h3aA14 TRP 44 HA 0.02 0.14 0.60 -0.75 4.62 4.63 2h3aA14 TRP 44 HB2 0.02 -0.08 0.08 -0.04 3.23 3.21 2h3aA14 TRP 44 HB3 0.02 0.06 -0.08 -0.04 3.23 3.19 2h3aA14 TRP 44 HD1 0.01 0.01 -0.23 -0.04 7.22 6.97 2h3aA14 TRP 44 HE1 0.01 0.04 -0.06 -0.04 10.20 10.15 2h3aA14 TRP 44 HE3 0.01 -0.02 -0.37 -0.04 7.59 7.17 2h3aA14 TRP 44 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2h3aA14 TRP 44 HZ3 0.01 0.09 -0.03 -0.04 7.13 7.15 2h3aA14 TRP 44 HH2 0.01 0.01 -0.02 -0.04 7.19 7.14 2h3aA14 LYS 45 H 0.42 0.10 0.15 -0.55 8.42 8.53 2h3aA14 LYS 45 HA 0.17 0.17 0.73 -0.75 4.32 4.64 2h3aA14 LYS 45 HB2 0.04 0.08 -0.18 -0.04 1.87 1.78 2h3aA14 LYS 45 HB3 0.11 -0.08 0.11 -0.04 1.79 1.89 2h3aA14 LYS 45 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2h3aA14 LYS 45 HG3 0.08 0.01 -0.18 -0.04 1.46 1.33 2h3aA14 LYS 45 HD2 0.00 0.06 0.20 -0.04 1.69 1.91 2h3aA14 LYS 45 HD3 -0.01 -0.00 0.04 -0.04 1.68 1.67 2h3aA14 LYS 45 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 2h3aA14 LYS 45 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.94 2h3aA14 VAL 46 H 0.17 0.18 0.33 -0.55 8.24 8.36 2h3aA14 VAL 46 HA 0.11 0.06 0.48 -0.75 4.13 4.04 2h3aA14 VAL 46 HB 0.06 0.08 0.11 -0.04 2.12 2.33 2h3aA14 VAL 46 HG13 0.09 0.06 0.18 -0.04 0.97 1.26 2h3aA14 VAL 46 HG23 0.08 0.01 -0.22 -0.04 0.95 0.78 2h3aA14 GLU 47 H 0.04 0.12 0.18 -0.55 8.60 8.39 2h3aA14 GLU 47 HA 0.04 -0.01 0.62 -0.75 4.29 4.18 2h3aA14 GLU 47 HB2 0.03 0.33 0.37 -0.04 2.09 2.77 2h3aA14 GLU 47 HB3 0.02 -0.07 0.25 -0.04 1.99 2.14 2h3aA14 GLU 47 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 2h3aA14 GLU 47 HG3 0.01 0.07 -0.09 -0.04 2.34 2.29 2h3aA14 ASN 48 H 0.02 0.31 0.18 -0.55 8.53 8.48 2h3aA14 ASN 48 HA 0.00 0.11 0.36 -0.75 4.76 4.48 2h3aA14 ASN 48 HB2 -0.01 0.01 -0.54 -0.04 2.88 2.29 2h3aA14 ASN 48 HB3 -0.04 0.07 -0.08 -0.04 2.79 2.70 2h3aA14 ASN 48 HD21 0.01 0.11 0.01 -0.04 7.03 7.12 2h3aA14 ASN 48 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 2h3aA14 GLN 49 H -0.02 0.12 0.05 -0.55 8.47 8.08 2h3aA14 GLN 49 HA -0.00 0.20 0.88 -0.75 4.36 4.69 2h3aA14 GLN 49 HB2 -0.00 -0.08 0.23 -0.04 2.15 2.25 2h3aA14 GLN 49 HB3 -0.00 0.02 0.03 -0.04 2.02 2.03 2h3aA14 GLN 49 HG2 -0.01 -0.09 0.09 -0.04 2.40 2.34 2h3aA14 GLN 49 HG3 -0.01 0.20 0.10 -0.04 2.39 2.63 2h3aA14 GLN 49 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.86 2h3aA14 GLN 49 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 2h3aA14 GLU 50 H -0.01 0.21 0.15 -0.55 8.60 8.40 2h3aA14 GLU 50 HA -0.04 0.14 0.48 -0.75 4.29 4.12 2h3aA14 GLU 50 HB2 -0.00 -0.05 0.14 -0.04 2.09 2.14 2h3aA14 GLU 50 HB3 0.01 0.05 -0.30 -0.04 1.99 1.71 2h3aA14 GLU 50 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 2h3aA14 GLU 50 HG3 -0.00 0.08 -0.21 -0.04 2.34 2.17 2h3aA14 GLY 51 H -0.01 0.06 0.09 -0.55 8.43 8.02 2h3aA14 GLY 51 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.85 2h3aA14 GLY 51 HA3 -0.01 0.20 0.85 -0.51 4.01 4.54 2h3aA14 MET 52 H -0.01 0.13 0.17 -0.55 8.47 8.20 2h3aA14 MET 52 HA -0.01 0.16 0.57 -0.75 4.52 4.48 2h3aA14 MET 52 HB2 -0.03 0.25 -0.25 -0.04 2.15 2.08 2h3aA14 MET 52 HB3 -0.05 -0.15 -0.11 -0.04 2.03 1.68 2h3aA14 MET 52 HG2 -0.02 -0.13 -0.03 -0.04 2.63 2.41 2h3aA14 MET 52 HG3 -0.04 0.12 -0.20 -0.04 2.56 2.40 2h3aA14 MET 52 HE3 -0.03 0.01 -0.27 -0.04 2.10 1.77 2h3aA14 VAL 53 H -0.01 0.27 0.06 -0.55 8.24 8.01 2h3aA14 VAL 53 HA -0.01 -0.01 0.47 -0.75 4.13 3.83 2h3aA14 VAL 53 HB -0.01 0.13 -0.04 -0.04 2.12 2.16 2h3aA14 VAL 53 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 2h3aA14 VAL 53 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 2h3aA14 GLU 54 H -0.02 0.14 0.12 -0.55 8.60 8.29 2h3aA14 GLU 54 HA -0.02 0.21 0.83 -0.75 4.29 4.56 2h3aA14 GLU 54 HB2 -0.02 -0.04 0.17 -0.04 2.09 2.16 2h3aA14 GLU 54 HB3 -0.01 0.02 -0.12 -0.04 1.99 1.84 2h3aA14 GLU 54 HG2 -0.02 0.10 0.00 -0.04 2.34 2.37 2h3aA14 GLU 54 HG3 -0.05 0.19 -0.19 -0.04 2.34 2.25 2h3aA14 VAL 55 H -0.05 0.08 0.06 -0.55 8.24 7.79 2h3aA14 VAL 55 HA -0.04 0.25 0.90 -0.75 4.13 4.49 2h3aA14 VAL 55 HB -0.07 -0.06 0.15 -0.04 2.12 2.10 2h3aA14 VAL 55 HG13 -0.04 0.05 0.05 -0.04 0.97 1.00 2h3aA14 VAL 55 HG23 -0.03 0.04 -0.11 -0.04 0.95 0.81 2h3aA14 ALA 56 H -0.13 0.17 0.02 -0.55 8.40 7.91 2h3aA14 ALA 56 HA -0.45 0.15 0.74 -0.75 4.34 4.03 2h3aA14 ALA 56 HB3 -0.22 0.03 0.05 -0.04 1.41 1.22 2h3aA14 ARG 57 H -0.38 0.19 -0.00 -0.55 8.46 7.71 2h3aA14 ARG 57 HA -0.18 0.15 0.90 -0.75 4.34 4.46 2h3aA14 ARG 57 HB2 -0.06 0.03 0.03 -0.04 1.90 1.87 2h3aA14 ARG 57 HB3 -0.10 -0.02 0.02 -0.04 1.80 1.66 2h3aA14 ARG 57 HG2 -0.07 -0.00 0.05 -0.04 1.67 1.61 2h3aA14 ARG 57 HG3 -0.14 -0.02 0.19 -0.04 1.67 1.66 2h3aA14 ARG 57 HD2 -0.02 0.02 0.06 -0.04 3.22 3.23 2h3aA14 ARG 57 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 2h3aA14 PHE 58 H 0.17 0.23 -0.02 -0.55 8.34 8.16 2h3aA14 PHE 58 HA 0.01 0.06 0.51 -0.75 4.62 4.45 2h3aA14 PHE 58 HB2 0.01 0.05 0.06 -0.04 3.15 3.24 2h3aA14 PHE 58 HB3 0.02 0.09 0.02 -0.04 3.06 3.15 2h3aA14 PHE 58 HD2 0.01 0.02 -0.01 -0.04 7.28 7.25 2h3aA14 PHE 58 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2h3aA14 PHE 58 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2h3aA14 ILE 59 H 0.13 0.09 -0.01 -0.55 8.25 7.91 2h3aA14 ILE 59 HA 0.08 0.25 0.93 -0.75 4.18 4.68 2h3aA14 ILE 59 HB 0.05 0.06 0.23 -0.04 1.89 2.19 2h3aA14 ILE 59 HG12 0.07 0.05 0.01 -0.04 1.49 1.58 2h3aA14 ILE 59 HG13 0.14 -0.08 -0.32 -0.04 1.21 0.92 2h3aA14 ILE 59 HG23 0.04 0.04 0.10 -0.04 0.93 1.07 2h3aA14 ILE 59 HD13 0.05 -0.00 -0.01 -0.04 0.88 0.88 2h3aA14 GLU 60 H 0.04 0.21 0.20 -0.55 8.60 8.50 2h3aA14 GLU 60 HA 0.03 0.18 0.70 -0.75 4.29 4.44 2h3aA14 GLU 60 HB2 0.01 -0.04 -0.16 -0.04 2.09 1.87 2h3aA14 GLU 60 HB3 0.01 0.00 -0.07 -0.04 1.99 1.89 2h3aA14 GLU 60 HG2 0.01 0.15 0.10 -0.04 2.34 2.56 2h3aA14 GLU 60 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 2h3aA14 MET 61 H 0.01 0.24 0.13 -0.55 8.47 8.30 2h3aA14 MET 61 HA 0.01 0.13 0.84 -0.75 4.52 4.75 2h3aA14 MET 61 HB2 0.01 -0.02 -0.20 -0.04 2.15 1.90 2h3aA14 MET 61 HB3 0.01 0.01 0.06 -0.04 2.03 2.07 2h3aA14 MET 61 HG2 0.01 -0.00 -0.08 -0.04 2.63 2.52 2h3aA14 MET 61 HG3 0.01 0.03 0.11 -0.04 2.56 2.66 2h3aA14 MET 61 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 2h3aA14 ASN 62 H 0.01 0.24 0.18 -0.55 8.53 8.42 2h3aA14 ASN 62 HA 0.01 0.19 0.75 -0.75 4.76 4.96 2h3aA14 ASN 62 HB2 0.01 -0.04 -0.23 -0.04 2.88 2.59 2h3aA14 ASN 62 HB3 0.01 0.01 -0.06 -0.04 2.79 2.71 2h3aA14 ASN 62 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 2h3aA14 ASN 62 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 2h3aA14 GLY 63 H 0.02 0.23 0.17 -0.55 8.43 8.30 2h3aA14 GLY 63 HA2 0.03 0.03 0.41 -0.51 4.01 3.97 2h3aA14 GLY 63 HA3 0.02 0.11 0.42 -0.51 4.01 4.06 2h3aA14 SER 64 H 0.07 0.27 0.22 -0.55 8.46 8.47 2h3aA14 SER 64 HA 0.07 0.15 0.60 -0.75 4.49 4.56 2h3aA14 SER 64 HB2 0.04 0.08 -0.16 -0.04 3.95 3.87 2h3aA14 SER 64 HB3 0.04 -0.02 -0.06 -0.04 3.93 3.85 2h3aA14 PHE 65 H 0.11 0.27 0.18 -0.55 8.34 8.35 2h3aA14 PHE 65 HA 0.00 0.06 0.47 -0.75 4.62 4.40 2h3aA14 PHE 65 HB2 0.00 0.13 -0.31 -0.04 3.15 2.93 2h3aA14 PHE 65 HB3 0.00 -0.01 -0.09 -0.04 3.06 2.92 2h3aA14 PHE 65 HD2 0.00 0.04 -0.03 -0.04 7.28 7.25 2h3aA14 PHE 65 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 2h3aA14 PHE 65 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 2h3aA14 ALA 66 H -0.85 0.21 0.07 -0.55 8.40 7.29 2h3aA14 ALA 66 HA -0.06 0.18 0.90 -0.75 4.34 4.60 2h3aA14 ALA 66 HB3 -0.14 0.01 0.01 -0.04 1.41 1.26 2h3aA14 ASP 67 H 0.02 0.25 0.05 -0.55 8.40 8.17 2h3aA14 ASP 67 HA -0.04 0.16 0.95 -0.75 4.63 4.95 2h3aA14 ASP 67 HB2 0.33 -0.03 -0.05 -0.04 2.71 2.91 2h3aA14 ASP 67 HB3 0.12 0.03 0.09 -0.04 2.70 2.90 2h3aA14 GLU 68 H -0.02 0.22 -0.01 -0.55 8.60 8.24 2h3aA14 GLU 68 HA 0.01 0.15 0.71 -0.75 4.29 4.40 2h3aA14 GLU 68 HB2 -0.02 -0.04 -0.24 -0.04 2.09 1.75 2h3aA14 GLU 68 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 2h3aA14 GLU 68 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2h3aA14 GLU 68 HG3 0.00 0.08 0.04 -0.04 2.34 2.42 2h3aA14 ASN 69 H 0.02 0.30 0.08 -0.55 8.53 8.38 2h3aA14 ASN 69 HA 0.01 0.04 0.62 -0.75 4.76 4.67 2h3aA14 ASN 69 HB2 0.02 0.04 -0.09 -0.04 2.88 2.81 2h3aA14 ASN 69 HB3 0.00 0.08 0.09 -0.04 2.79 2.92 2h3aA14 ASN 69 HD21 0.03 0.07 0.03 -0.04 7.03 7.12 2h3aA14 ASN 69 HD22 0.04 0.01 -0.06 -0.04 7.74 7.69 2h3aA14 LYS 70 H 0.02 -0.01 0.17 -0.55 8.42 8.05 2h3aA14 LYS 70 HA 0.04 0.08 0.45 -0.75 4.32 4.15 2h3aA14 LYS 70 HB2 0.04 0.13 -0.11 -0.04 1.87 1.89 2h3aA14 LYS 70 HB3 0.05 0.02 -0.05 -0.04 1.79 1.76 2h3aA14 LYS 70 HG2 0.05 -0.04 0.14 -0.04 1.46 1.57 2h3aA14 LYS 70 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 2h3aA14 LYS 70 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 2h3aA14 LYS 70 HD3 0.07 0.18 -0.11 -0.04 1.68 1.78 2h3aA14 LYS 70 HE2 0.05 -0.06 0.01 -0.04 2.99 2.95 2h3aA14 LYS 70 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2h3aA14 ASP 71 H 0.04 -0.05 0.16 -0.55 8.40 8.00 2h3aA14 ASP 71 HA 0.01 0.03 0.36 -0.75 4.63 4.28 2h3aA14 ASP 71 HB2 0.07 -0.01 -0.38 -0.04 2.71 2.36 2h3aA14 ASP 71 HB3 0.27 0.10 0.18 -0.04 2.70 3.21 2h3aA14 TRP 72 H 0.13 0.11 0.07 -0.55 7.97 7.73 2h3aA14 TRP 72 HA 0.00 0.10 0.19 -0.75 4.62 4.16 2h3aA14 TRP 72 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 2h3aA14 TRP 72 HB3 0.00 -0.00 0.08 -0.04 3.23 3.27 2h3aA14 TRP 72 HD1 0.00 -0.03 -0.03 -0.04 7.22 7.13 2h3aA14 TRP 72 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 2h3aA14 TRP 72 HE3 0.00 0.00 0.02 -0.04 7.59 7.58 2h3aA14 TRP 72 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 2h3aA14 TRP 72 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 2h3aA14 TRP 72 HH2 0.00 0.01 0.01 -0.04 7.19 7.17