============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 -6.968 9.877 0.026 -99.200 -91.000 HIS 16 0.900 -6.075 15.169 -5.733 -99.200 -91.000 TYR 18 0.840 -13.012 6.106 -5.695 -99.200 -91.000 HIS 26 0.900 -6.608 16.167 5.189 -99.200 -91.000 HIS 43 0.900 -12.553 -7.193 -11.326 -99.200 -91.000 PHE 44 1.000 -5.927 -9.524 -6.305 -99.200 -91.000 PHE 71 1.000 -2.831 12.103 5.037 -99.200 -91.000 PHE 74 1.000 -8.010 4.525 0.104 -99.200 -91.000 PHE 77 1.000 -8.719 -0.119 7.384 -99.200 -91.000 HIS 86 0.900 -6.859 -19.145 1.617 -99.200 -91.000 PHE 88 1.000 2.903 -14.089 -0.534 -99.200 -91.000 PHE 89 1.000 3.332 -12.073 -3.703 -99.200 -91.000 HIS 91 0.900 -0.243 -17.259 -13.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1symA4 MET 0 HA 0.00 -0.04 0.13 -0.75 4.52 3.86 1symA4 MET 0 HB2 0.00 0.00 0.05 -0.04 2.15 2.16 1symA4 MET 0 HB3 0.00 -0.02 0.14 -0.04 2.03 2.12 1symA4 MET 0 HG2 0.00 0.01 -0.05 -0.04 2.63 2.56 1symA4 MET 0 HG3 0.00 0.01 0.00 -0.04 2.56 2.53 1symA4 MET 0 HE3 -0.00 0.00 -0.02 -0.04 2.10 2.04 1symA4 SER 1 H 0.00 0.01 -0.01 -0.55 8.46 7.92 1symA4 SER 1 HA -0.00 0.31 0.87 -0.75 4.49 4.91 1symA4 SER 1 HB2 -0.00 -0.14 0.21 -0.04 3.95 3.97 1symA4 SER 1 HB3 -0.00 0.15 -0.02 -0.04 3.93 4.02 1symA4 GLU 2 H -0.01 0.14 0.14 -0.55 8.60 8.33 1symA4 GLU 2 HA -0.01 0.23 0.57 -0.75 4.29 4.32 1symA4 GLU 2 HB2 -0.02 0.03 0.20 -0.04 2.09 2.26 1symA4 GLU 2 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.04 1symA4 GLU 2 HG2 -0.03 0.03 0.03 -0.04 2.34 2.33 1symA4 GLU 2 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1symA4 LEU 3 H -0.01 0.15 0.12 -0.55 8.37 8.09 1symA4 LEU 3 HA 0.00 0.08 0.45 -0.75 4.35 4.13 1symA4 LEU 3 HB2 0.00 0.08 0.16 -0.04 1.64 1.84 1symA4 LEU 3 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 1symA4 LEU 3 HG 0.01 -0.07 -0.19 -0.04 1.64 1.36 1symA4 LEU 3 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 1symA4 LEU 3 HD23 0.01 0.03 -0.02 -0.04 0.89 0.87 1symA4 GLU 4 H 0.00 0.09 -0.15 -0.55 8.60 8.00 1symA4 GLU 4 HA 0.01 0.03 0.28 -0.75 4.29 3.86 1symA4 GLU 4 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 1symA4 GLU 4 HB3 0.01 -0.12 -0.05 -0.04 1.99 1.78 1symA4 GLU 4 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 1symA4 GLU 4 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 1symA4 LYS 5 H 0.01 0.13 -0.95 -0.55 8.42 7.06 1symA4 LYS 5 HA 0.02 0.08 0.55 -0.75 4.32 4.21 1symA4 LYS 5 HB2 0.00 0.32 0.14 -0.04 1.87 2.29 1symA4 LYS 5 HB3 0.01 0.01 0.05 -0.04 1.79 1.81 1symA4 LYS 5 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 1symA4 LYS 5 HG3 0.01 -0.03 0.09 -0.04 1.46 1.49 1symA4 LYS 5 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1symA4 LYS 5 HD3 0.00 0.10 -0.05 -0.04 1.68 1.69 1symA4 LYS 5 HE2 0.00 0.01 -0.04 -0.04 2.99 2.93 1symA4 LYS 5 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1symA4 ALA 6 H 0.01 0.42 0.12 -0.55 8.40 8.41 1symA4 ALA 6 HA 0.03 0.11 0.60 -0.75 4.34 4.32 1symA4 ALA 6 HB3 0.01 -0.01 0.14 -0.04 1.41 1.51 1symA4 MET 7 H 0.02 0.26 0.18 -0.55 8.47 8.39 1symA4 MET 7 HA 0.04 0.02 0.34 -0.75 4.52 4.17 1symA4 MET 7 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1symA4 MET 7 HB3 0.02 -0.00 -0.06 -0.04 2.03 1.95 1symA4 MET 7 HG2 0.03 -0.01 -0.09 -0.04 2.63 2.51 1symA4 MET 7 HG3 0.03 0.03 -0.34 -0.04 2.56 2.24 1symA4 MET 7 HE3 0.06 -0.00 0.04 -0.04 2.10 2.16 1symA4 VAL 8 H 0.03 0.26 -0.40 -0.55 8.24 7.58 1symA4 VAL 8 HA 0.04 -0.03 0.39 -0.75 4.13 3.77 1symA4 VAL 8 HB 0.03 0.26 0.13 -0.04 2.12 2.50 1symA4 VAL 8 HG13 0.03 -0.03 -0.03 -0.04 0.97 0.90 1symA4 VAL 8 HG23 0.02 -0.08 0.09 -0.04 0.95 0.93 1symA4 ALA 9 H 0.04 0.29 -0.48 -0.55 8.40 7.71 1symA4 ALA 9 HA 0.06 -0.03 0.41 -0.75 4.34 4.02 1symA4 ALA 9 HB3 0.05 0.02 0.23 -0.04 1.41 1.66 1symA4 LEU 10 H 0.08 0.56 -0.28 -0.55 8.37 8.17 1symA4 LEU 10 HA 0.14 0.00 0.41 -0.75 4.35 4.15 1symA4 LEU 10 HB2 0.09 0.11 0.15 -0.04 1.64 1.95 1symA4 LEU 10 HB3 0.13 -0.03 0.02 -0.04 1.64 1.72 1symA4 LEU 10 HG 0.12 0.01 0.05 -0.04 1.64 1.79 1symA4 LEU 10 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1symA4 LEU 10 HD23 0.21 -0.02 -0.05 -0.04 0.89 1.00 1symA4 ILE 11 H 0.10 0.39 -0.14 -0.55 8.25 8.05 1symA4 ILE 11 HA 0.14 -0.07 0.34 -0.75 4.18 3.83 1symA4 ILE 11 HB 0.06 0.27 0.18 -0.04 1.89 2.35 1symA4 ILE 11 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 1symA4 ILE 11 HG13 0.00 -0.07 0.05 -0.04 1.21 1.15 1symA4 ILE 11 HG23 0.03 -0.03 -0.05 -0.04 0.93 0.83 1symA4 ILE 11 HD13 0.06 -0.03 0.03 -0.04 0.88 0.90 1symA4 ASP 12 H 0.11 0.40 -0.63 -0.55 8.40 7.74 1symA4 ASP 12 HA 0.14 -0.02 0.37 -0.75 4.63 4.37 1symA4 ASP 12 HB2 0.08 -0.01 0.15 -0.04 2.71 2.89 1symA4 ASP 12 HB3 0.10 0.13 0.23 -0.04 2.70 3.13 1symA4 VAL 13 H 0.16 0.43 0.06 -0.55 8.24 8.34 1symA4 VAL 13 HA 0.22 0.00 0.36 -0.75 4.13 3.96 1symA4 VAL 13 HB 0.22 0.13 0.17 -0.04 2.12 2.59 1symA4 VAL 13 HG13 0.10 -0.03 -0.03 -0.04 0.97 0.96 1symA4 VAL 13 HG23 0.15 0.01 0.08 -0.04 0.95 1.16 1symA4 PHE 14 H 0.28 0.44 -0.43 -0.55 8.34 8.07 1symA4 PHE 14 HA -0.27 -0.05 0.41 -0.75 4.62 3.96 1symA4 PHE 14 HB2 0.02 0.01 0.05 -0.04 3.15 3.18 1symA4 PHE 14 HB3 0.04 0.18 0.15 -0.04 3.06 3.39 1symA4 PHE 14 HD2 -0.18 0.07 -0.31 -0.04 7.28 6.83 1symA4 PHE 14 HE2 -0.02 -0.02 -0.18 -0.04 7.38 7.12 1symA4 PHE 14 HZ -0.02 -0.02 -0.48 -0.04 7.32 6.76 1symA4 HIS 15 H 0.38 0.59 0.03 -0.55 8.41 8.86 1symA4 HIS 15 HA 0.20 -0.04 0.33 -0.75 4.63 4.37 1symA4 HIS 15 HB2 0.14 -0.02 0.13 -0.04 3.26 3.47 1symA4 HIS 15 HB3 0.09 0.08 0.03 -0.04 3.20 3.36 1symA4 HIS 15 HD2 0.10 -0.01 0.03 -0.04 6.97 7.05 1symA4 HIS 15 HE1 0.03 -0.02 0.02 -0.04 7.75 7.74 1symA4 GLN 16 H 0.17 0.25 -0.96 -0.55 8.47 7.38 1symA4 GLN 16 HA -0.06 0.13 0.62 -0.75 4.36 4.31 1symA4 GLN 16 HB2 0.12 0.13 0.01 -0.04 2.15 2.37 1symA4 GLN 16 HB3 0.06 -0.03 -0.02 -0.04 2.02 1.98 1symA4 GLN 16 HG2 -0.01 -0.05 -0.04 -0.04 2.40 2.25 1symA4 GLN 16 HG3 -0.06 0.01 0.03 -0.04 2.39 2.32 1symA4 GLN 16 HE21 -0.08 0.07 -0.06 -0.04 6.97 6.86 1symA4 GLN 16 HE22 -0.02 -0.05 -0.08 -0.04 7.69 7.49 1symA4 TYR 17 H 0.22 0.53 0.12 -0.55 8.29 8.60 1symA4 TYR 17 HA -0.08 0.09 0.59 -0.75 4.56 4.41 1symA4 TYR 17 HB2 -0.30 0.05 0.24 -0.04 3.06 3.02 1symA4 TYR 17 HB3 -0.19 -0.09 0.04 -0.04 2.98 2.70 1symA4 TYR 17 HD2 -0.06 0.13 0.10 -0.04 7.15 7.28 1symA4 TYR 17 HE2 0.01 -0.02 0.00 -0.04 6.85 6.81 1symA4 SER 18 H -0.16 0.42 0.11 -0.55 8.46 8.28 1symA4 SER 18 HA -0.05 0.08 0.65 -0.75 4.49 4.41 1symA4 SER 18 HB2 -0.24 0.03 0.17 -0.04 3.95 3.87 1symA4 SER 18 HB3 -0.40 -0.01 0.08 -0.04 3.93 3.56 1symA4 GLY 19 H -0.01 0.14 -1.27 -0.55 8.43 6.74 1symA4 GLY 19 HA2 0.08 0.12 0.79 -0.51 4.01 4.49 1symA4 GLY 19 HA3 -0.06 0.27 0.31 -0.51 4.01 4.02 1symA4 ARG 20 H -0.03 -0.00 -0.24 -0.55 8.46 7.64 1symA4 ARG 20 HA -0.05 0.08 0.59 -0.75 4.34 4.22 1symA4 ARG 20 HB2 -0.07 -0.08 0.08 -0.04 1.90 1.79 1symA4 ARG 20 HB3 -0.09 0.12 -0.17 -0.04 1.80 1.62 1symA4 ARG 20 HG2 -0.10 0.14 0.08 -0.04 1.67 1.75 1symA4 ARG 20 HG3 -0.08 -0.04 -0.10 -0.04 1.67 1.41 1symA4 ARG 20 HD2 -0.12 -0.06 0.00 -0.04 3.22 3.01 1symA4 ARG 20 HD3 -0.22 0.12 0.05 -0.04 3.22 3.14 1symA4 GLU 21 H -0.04 0.07 0.12 -0.55 8.60 8.21 1symA4 GLU 21 HA -0.02 0.17 0.87 -0.75 4.29 4.55 1symA4 GLU 21 HB2 -0.02 -0.06 0.19 -0.04 2.09 2.15 1symA4 GLU 21 HB3 -0.04 0.01 0.10 -0.04 1.99 2.02 1symA4 GLU 21 HG2 -0.05 0.16 0.25 -0.04 2.34 2.66 1symA4 GLU 21 HG3 -0.03 0.06 0.30 -0.04 2.34 2.64 1symA4 GLY 22 H -0.01 0.01 0.16 -0.55 8.43 8.04 1symA4 GLY 22 HA2 0.00 0.04 0.42 -0.51 4.01 3.97 1symA4 GLY 22 HA3 0.00 -0.04 0.38 -0.51 4.01 3.84 1symA4 ASP 23 H 0.02 -0.02 0.12 -0.55 8.40 7.98 1symA4 ASP 23 HA 0.04 0.05 0.31 -0.75 4.63 4.28 1symA4 ASP 23 HB2 0.05 -0.06 0.14 -0.04 2.71 2.79 1symA4 ASP 23 HB3 0.07 0.10 0.14 -0.04 2.70 2.97 1symA4 LYS 24 H 0.09 0.01 0.17 -0.55 8.42 8.14 1symA4 LYS 24 HA 0.13 0.59 1.04 -0.75 4.32 5.32 1symA4 LYS 24 HB2 0.14 -0.08 0.05 -0.04 1.87 1.94 1symA4 LYS 24 HB3 0.21 -0.01 0.19 -0.04 1.79 2.14 1symA4 LYS 24 HG2 0.09 0.20 -0.22 -0.04 1.46 1.50 1symA4 LYS 24 HG3 0.09 -0.10 0.04 -0.04 1.46 1.45 1symA4 LYS 24 HD2 0.20 -0.08 0.03 -0.04 1.69 1.80 1symA4 LYS 24 HD3 0.21 0.07 0.07 -0.04 1.68 1.99 1symA4 LYS 24 HE2 0.07 -0.07 -0.03 -0.04 2.99 2.91 1symA4 LYS 24 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.00 1symA4 HIS 25 H 0.28 0.21 0.12 -0.55 8.41 8.47 1symA4 HIS 25 HA 0.23 -0.05 0.32 -0.75 4.63 4.38 1symA4 HIS 25 HB2 0.05 -0.03 0.00 -0.04 3.26 3.24 1symA4 HIS 25 HB3 0.09 0.26 -0.30 -0.04 3.20 3.21 1symA4 HIS 25 HD2 0.06 -0.01 0.08 -0.04 6.97 7.05 1symA4 HIS 25 HE1 0.11 -0.01 0.04 -0.04 7.75 7.85 1symA4 LYS 26 H 0.17 0.18 -0.77 -0.55 8.42 7.45 1symA4 LYS 26 HA 0.05 0.08 0.69 -0.75 4.32 4.39 1symA4 LYS 26 HB2 0.04 0.02 -0.04 -0.04 1.87 1.84 1symA4 LYS 26 HB3 0.10 0.02 -0.04 -0.04 1.79 1.83 1symA4 LYS 26 HG2 0.22 0.15 -0.23 -0.04 1.46 1.56 1symA4 LYS 26 HG3 0.10 0.00 -0.31 -0.04 1.46 1.22 1symA4 LYS 26 HD2 0.07 -0.09 -0.10 -0.04 1.69 1.52 1symA4 LYS 26 HD3 0.05 -0.00 -0.11 -0.04 1.68 1.58 1symA4 LYS 26 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.98 1symA4 LYS 26 HE3 0.14 0.03 -0.05 -0.04 2.99 3.07 1symA4 LEU 27 H -0.02 0.39 0.10 -0.55 8.37 8.29 1symA4 LEU 27 HA -0.16 0.27 0.84 -0.75 4.35 4.54 1symA4 LEU 27 HB2 -0.44 0.01 -0.17 -0.04 1.64 1.00 1symA4 LEU 27 HB3 -0.16 -0.04 0.07 -0.04 1.64 1.47 1symA4 LEU 27 HG -0.24 -0.03 0.12 -0.04 1.64 1.45 1symA4 LEU 27 HD13 -0.75 0.03 -0.03 -0.04 0.93 0.13 1symA4 LEU 27 HD23 -0.56 0.02 -0.05 -0.04 0.89 0.26 1symA4 LYS 28 H -0.09 0.20 0.21 -0.55 8.42 8.18 1symA4 LYS 28 HA -0.03 0.40 1.02 -0.75 4.32 4.95 1symA4 LYS 28 HB2 -0.03 -0.05 0.02 -0.04 1.87 1.77 1symA4 LYS 28 HB3 -0.01 -0.22 0.21 -0.04 1.79 1.73 1symA4 LYS 28 HG2 -0.01 0.14 0.09 -0.04 1.46 1.63 1symA4 LYS 28 HG3 -0.02 0.17 0.11 -0.04 1.46 1.68 1symA4 LYS 28 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.62 1symA4 LYS 28 HD3 -0.01 -0.09 -0.04 -0.04 1.68 1.50 1symA4 LYS 28 HE2 -0.00 -0.07 0.06 -0.04 2.99 2.94 1symA4 LYS 28 HE3 -0.00 0.07 -0.03 -0.04 2.99 2.99 1symA4 LYS 29 H -0.02 0.53 0.22 -0.55 8.42 8.58 1symA4 LYS 29 HA -0.02 0.04 0.53 -0.75 4.32 4.11 1symA4 LYS 29 HB2 -0.01 0.09 0.02 -0.04 1.87 1.94 1symA4 LYS 29 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1symA4 LYS 29 HG2 -0.10 -0.04 -0.17 -0.04 1.46 1.10 1symA4 LYS 29 HG3 -0.05 -0.06 -0.18 -0.04 1.46 1.13 1symA4 LYS 29 HD2 -0.04 -0.09 -0.05 -0.04 1.69 1.47 1symA4 LYS 29 HD3 -0.02 0.22 -0.17 -0.04 1.68 1.67 1symA4 LYS 29 HE2 -0.01 0.13 -0.01 -0.04 2.99 3.05 1symA4 LYS 29 HE3 -0.05 -0.07 -0.22 -0.04 2.99 2.61 1symA4 SER 30 H -0.00 0.25 0.07 -0.55 8.46 8.22 1symA4 SER 30 HA 0.02 0.13 0.68 -0.75 4.49 4.56 1symA4 SER 30 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 1symA4 SER 30 HB3 0.01 0.00 0.19 -0.04 3.93 4.09 1symA4 GLU 31 H 0.01 0.10 -0.05 -0.55 8.60 8.11 1symA4 GLU 31 HA 0.04 0.16 0.51 -0.75 4.29 4.25 1symA4 GLU 31 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1symA4 GLU 31 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.92 1symA4 GLU 31 HG2 0.16 0.01 0.01 -0.04 2.34 2.48 1symA4 GLU 31 HG3 0.12 -0.01 0.12 -0.04 2.34 2.53 1symA4 LEU 32 H 0.02 0.19 -0.43 -0.55 8.37 7.60 1symA4 LEU 32 HA 0.21 0.11 0.55 -0.75 4.35 4.46 1symA4 LEU 32 HB2 0.20 -0.05 0.11 -0.04 1.64 1.86 1symA4 LEU 32 HB3 0.06 0.01 0.25 -0.04 1.64 1.92 1symA4 LEU 32 HG 0.14 0.05 -0.30 -0.04 1.64 1.49 1symA4 LEU 32 HD13 0.10 0.00 0.02 -0.04 0.93 1.01 1symA4 LEU 32 HD23 -0.04 -0.02 -0.09 -0.04 0.89 0.71 1symA4 LYS 33 H 0.05 0.40 -0.25 -0.55 8.42 8.07 1symA4 LYS 33 HA 0.07 0.01 0.39 -0.75 4.32 4.04 1symA4 LYS 33 HB2 0.05 0.19 0.23 -0.04 1.87 2.31 1symA4 LYS 33 HB3 0.04 0.07 0.15 -0.04 1.79 2.00 1symA4 LYS 33 HG2 0.04 -0.09 0.07 -0.04 1.46 1.44 1symA4 LYS 33 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1symA4 LYS 33 HD2 0.03 0.03 -0.05 -0.04 1.69 1.65 1symA4 LYS 33 HD3 0.03 0.01 -0.30 -0.04 1.68 1.37 1symA4 LYS 33 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1symA4 LYS 33 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1symA4 GLU 34 H 0.04 0.42 -0.35 -0.55 8.60 8.16 1symA4 GLU 34 HA 0.04 0.04 0.35 -0.75 4.29 3.96 1symA4 GLU 34 HB2 0.04 0.15 0.19 -0.04 2.09 2.43 1symA4 GLU 34 HB3 0.07 0.01 -0.07 -0.04 1.99 1.95 1symA4 GLU 34 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.29 1symA4 GLU 34 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 1symA4 LEU 35 H 0.02 0.23 -0.62 -0.55 8.37 7.45 1symA4 LEU 35 HA -0.07 0.00 0.38 -0.75 4.35 3.91 1symA4 LEU 35 HB2 0.03 0.21 0.36 -0.04 1.64 2.20 1symA4 LEU 35 HB3 0.15 -0.00 0.04 -0.04 1.64 1.78 1symA4 LEU 35 HG 0.02 -0.06 0.00 -0.04 1.64 1.56 1symA4 LEU 35 HD13 -0.04 -0.02 0.07 -0.04 0.93 0.90 1symA4 LEU 35 HD23 -1.40 0.02 0.04 -0.04 0.89 -0.50 1symA4 ILE 36 H 0.03 0.43 -0.35 -0.55 8.25 7.80 1symA4 ILE 36 HA 0.01 0.11 0.53 -0.75 4.18 4.07 1symA4 ILE 36 HB -0.00 0.00 0.10 -0.04 1.89 1.95 1symA4 ILE 36 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.34 1symA4 ILE 36 HG13 0.04 0.25 0.15 -0.04 1.21 1.61 1symA4 ILE 36 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.80 1symA4 ILE 36 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 1symA4 ASN 37 H 0.02 0.62 0.11 -0.55 8.53 8.73 1symA4 ASN 37 HA -0.00 -0.05 0.38 -0.75 4.76 4.33 1symA4 ASN 37 HB2 0.01 0.03 0.14 -0.04 2.88 3.01 1symA4 ASN 37 HB3 0.02 0.04 0.00 -0.04 2.79 2.81 1symA4 ASN 37 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.97 1symA4 ASN 37 HD22 -0.02 0.00 0.03 -0.04 7.74 7.72 1symA4 ASN 38 H 0.05 0.13 -1.13 -0.55 8.53 7.03 1symA4 ASN 38 HA 0.08 0.17 0.94 -0.75 4.76 5.19 1symA4 ASN 38 HB2 0.07 0.04 0.02 -0.04 2.88 2.96 1symA4 ASN 38 HB3 0.09 -0.03 0.09 -0.04 2.79 2.90 1symA4 ASN 38 HD21 0.07 -0.03 -0.02 -0.04 7.03 7.01 1symA4 ASN 38 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.71 1symA4 GLU 39 H 0.07 0.41 0.08 -0.55 8.60 8.62 1symA4 GLU 39 HA 0.08 0.15 0.77 -0.75 4.29 4.53 1symA4 GLU 39 HB2 0.08 0.16 0.22 -0.04 2.09 2.51 1symA4 GLU 39 HB3 0.08 -0.04 0.25 -0.04 1.99 2.24 1symA4 GLU 39 HG2 0.11 -0.02 0.04 -0.04 2.34 2.43 1symA4 GLU 39 HG3 0.10 0.01 -0.16 -0.04 2.34 2.25 1symA4 LEU 40 H 0.09 0.09 -0.44 -0.55 8.37 7.55 1symA4 LEU 40 HA 0.17 0.17 0.84 -0.75 4.35 4.77 1symA4 LEU 40 HB2 0.05 0.02 -0.06 -0.04 1.64 1.61 1symA4 LEU 40 HB3 -0.00 0.09 0.14 -0.04 1.64 1.82 1symA4 LEU 40 HG 0.03 0.01 0.06 -0.04 1.64 1.70 1symA4 LEU 40 HD13 0.06 -0.00 0.04 -0.04 0.93 0.99 1symA4 LEU 40 HD23 -0.13 -0.02 -0.20 -0.04 0.89 0.50 1symA4 SER 41 H 0.01 0.47 0.09 -0.55 8.46 8.48 1symA4 SER 41 HA -0.13 -0.00 0.22 -0.75 4.49 3.82 1symA4 SER 41 HB2 -0.01 0.01 0.11 -0.04 3.95 4.03 1symA4 SER 41 HB3 -0.02 0.09 -0.12 -0.04 3.93 3.84 1symA4 HIS 42 H 0.19 0.00 -0.96 -0.55 8.41 7.09 1symA4 HIS 42 HA 0.05 -0.01 0.24 -0.75 4.63 4.15 1symA4 HIS 42 HB2 0.12 -0.00 -0.12 -0.04 3.26 3.22 1symA4 HIS 42 HB3 0.18 0.02 -0.14 -0.04 3.20 3.21 1symA4 HIS 42 HD2 0.06 -0.02 -0.01 -0.04 6.97 6.95 1symA4 HIS 42 HE1 0.04 -0.01 0.01 -0.04 7.75 7.74 1symA4 PHE 43 H 0.09 0.48 -0.62 -0.55 8.34 7.73 1symA4 PHE 43 HA 0.01 0.08 0.88 -0.75 4.62 4.84 1symA4 PHE 43 HB2 0.02 -0.10 0.02 -0.04 3.15 3.05 1symA4 PHE 43 HB3 0.06 0.02 -0.18 -0.04 3.06 2.92 1symA4 PHE 43 HD2 0.05 -0.05 -0.06 -0.04 7.28 7.18 1symA4 PHE 43 HE2 0.05 -0.01 0.06 -0.04 7.38 7.44 1symA4 PHE 43 HZ 0.05 0.01 0.09 -0.04 7.32 7.43 1symA4 LEU 44 H -0.01 0.18 -0.05 -0.55 8.37 7.94 1symA4 LEU 44 HA -0.14 0.00 0.41 -0.75 4.35 3.87 1symA4 LEU 44 HB2 -0.36 0.30 -0.40 -0.04 1.64 1.14 1symA4 LEU 44 HB3 -0.16 -0.19 0.10 -0.04 1.64 1.36 1symA4 LEU 44 HG -0.14 -0.27 0.07 -0.04 1.64 1.26 1symA4 LEU 44 HD13 -0.36 0.06 0.20 -0.04 0.93 0.78 1symA4 LEU 44 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.64 1symA4 GLU 45 H -0.09 0.25 0.06 -0.55 8.60 8.28 1symA4 GLU 45 HA -0.06 0.04 0.31 -0.75 4.29 3.83 1symA4 GLU 45 HB2 -0.05 0.04 -0.30 -0.04 2.09 1.74 1symA4 GLU 45 HB3 -0.05 0.02 0.22 -0.04 1.99 2.13 1symA4 GLU 45 HG2 -0.05 0.01 0.07 -0.04 2.34 2.33 1symA4 GLU 45 HG3 -0.04 0.02 -0.04 -0.04 2.34 2.23 1symA4 GLU 46 H -0.09 -0.14 -0.87 -0.55 8.60 6.95 1symA4 GLU 46 HA -0.18 0.20 0.74 -0.75 4.29 4.30 1symA4 GLU 46 HB2 -0.15 -0.06 0.08 -0.04 2.09 1.92 1symA4 GLU 46 HB3 -0.62 -0.11 -0.03 -0.04 1.99 1.19 1symA4 GLU 46 HG2 -0.26 0.27 0.02 -0.04 2.34 2.33 1symA4 GLU 46 HG3 -0.17 0.09 -0.13 -0.04 2.34 2.08 1symA4 ILE 47 H -0.01 0.09 0.08 -0.55 8.25 7.87 1symA4 ILE 47 HA 0.03 -0.01 0.37 -0.75 4.18 3.82 1symA4 ILE 47 HB -0.01 0.27 -0.27 -0.04 1.89 1.83 1symA4 ILE 47 HG12 -0.06 0.01 0.00 -0.04 1.49 1.40 1symA4 ILE 47 HG13 -0.07 -0.03 -0.00 -0.04 1.21 1.06 1symA4 ILE 47 HG23 -0.02 -0.03 -0.22 -0.04 0.93 0.62 1symA4 ILE 47 HD13 -0.07 0.00 -0.12 -0.04 0.88 0.65 1symA4 LYS 48 H 0.05 0.06 -0.26 -0.55 8.42 7.72 1symA4 LYS 48 HA -0.02 0.32 0.76 -0.75 4.32 4.63 1symA4 LYS 48 HB2 -1.00 0.08 -0.07 -0.04 1.87 0.83 1symA4 LYS 48 HB3 -0.22 -0.16 -0.07 -0.04 1.79 1.30 1symA4 LYS 48 HG2 -0.30 0.02 -0.01 -0.04 1.46 1.14 1symA4 LYS 48 HG3 -0.17 -0.02 -0.22 -0.04 1.46 1.01 1symA4 LYS 48 HD2 -0.14 -0.02 0.19 -0.04 1.69 1.68 1symA4 LYS 48 HD3 -0.35 0.05 0.04 -0.04 1.68 1.38 1symA4 LYS 48 HE2 -0.13 0.04 0.03 -0.04 2.99 2.89 1symA4 LYS 48 HE3 -0.15 -0.00 0.02 -0.04 2.99 2.82 1symA4 GLU 49 H -0.05 -0.02 -0.21 -0.55 8.60 7.78 1symA4 GLU 49 HA -0.07 0.20 0.61 -0.75 4.29 4.27 1symA4 GLU 49 HB2 -0.07 -0.08 -0.08 -0.04 2.09 1.82 1symA4 GLU 49 HB3 -0.07 -0.31 0.30 -0.04 1.99 1.86 1symA4 GLU 49 HG2 -0.10 -0.05 0.04 -0.04 2.34 2.18 1symA4 GLU 49 HG3 -0.09 0.32 0.24 -0.04 2.34 2.76 1symA4 GLN 50 H -0.05 0.65 -0.13 -0.55 8.47 8.40 1symA4 GLN 50 HA -0.03 0.06 0.20 -0.75 4.36 3.83 1symA4 GLN 50 HB2 -0.03 0.11 0.05 -0.04 2.15 2.24 1symA4 GLN 50 HB3 -0.03 0.01 0.05 -0.04 2.02 2.00 1symA4 GLN 50 HG2 -0.03 -0.03 -0.22 -0.04 2.40 2.08 1symA4 GLN 50 HG3 -0.02 0.00 0.05 -0.04 2.39 2.37 1symA4 GLN 50 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1symA4 GLN 50 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1symA4 GLU 51 H -0.05 0.02 -0.70 -0.55 8.60 7.33 1symA4 GLU 51 HA -0.04 0.15 0.54 -0.75 4.29 4.19 1symA4 GLU 51 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.04 1symA4 GLU 51 HB3 -0.05 0.05 -0.07 -0.04 1.99 1.88 1symA4 GLU 51 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 1symA4 GLU 51 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.27 1symA4 VAL 52 H -0.07 0.16 0.01 -0.55 8.24 7.79 1symA4 VAL 52 HA -0.10 0.09 0.50 -0.75 4.13 3.86 1symA4 VAL 52 HB -0.08 -0.01 0.22 -0.04 2.12 2.20 1symA4 VAL 52 HG13 -0.12 0.02 -0.14 -0.04 0.97 0.68 1symA4 VAL 52 HG23 -0.08 0.02 0.07 -0.04 0.95 0.92 1symA4 VAL 53 H -0.08 0.53 -0.09 -0.55 8.24 8.06 1symA4 VAL 53 HA -0.12 0.09 0.54 -0.75 4.13 3.89 1symA4 VAL 53 HB -0.05 0.06 -0.08 -0.04 2.12 2.01 1symA4 VAL 53 HG13 -0.06 0.01 -0.03 -0.04 0.97 0.84 1symA4 VAL 53 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.81 1symA4 ASP 54 H -0.06 0.26 -0.44 -0.55 8.40 7.62 1symA4 ASP 54 HA -0.03 0.07 0.52 -0.75 4.63 4.43 1symA4 ASP 54 HB2 -0.03 0.05 0.18 -0.04 2.71 2.86 1symA4 ASP 54 HB3 -0.03 0.04 0.17 -0.04 2.70 2.83 1symA4 LYS 55 H -0.08 0.28 -0.46 -0.55 8.42 7.61 1symA4 LYS 55 HA -0.02 0.08 0.53 -0.75 4.32 4.15 1symA4 LYS 55 HB2 -0.05 0.12 0.16 -0.04 1.87 2.06 1symA4 LYS 55 HB3 -0.12 0.03 0.19 -0.04 1.79 1.85 1symA4 LYS 55 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 1symA4 LYS 55 HG3 -0.03 -0.00 0.00 -0.04 1.46 1.39 1symA4 LYS 55 HD2 -0.16 0.03 -0.09 -0.04 1.69 1.43 1symA4 LYS 55 HD3 -0.07 -0.03 -0.69 -0.04 1.68 0.85 1symA4 LYS 55 HE2 0.19 -0.04 -0.08 -0.04 2.99 3.02 1symA4 LYS 55 HE3 0.05 0.01 -0.04 -0.04 2.99 2.96 1symA4 VAL 56 H -0.20 0.38 -0.14 -0.55 8.24 7.73 1symA4 VAL 56 HA -0.09 0.09 0.55 -0.75 4.13 3.93 1symA4 VAL 56 HB -0.61 -0.02 -0.01 -0.04 2.12 1.43 1symA4 VAL 56 HG13 -1.83 0.01 0.04 -0.04 0.97 -0.86 1symA4 VAL 56 HG23 -0.28 0.03 0.13 -0.04 0.95 0.79 1symA4 MET 57 H -0.07 0.37 -0.25 -0.55 8.47 7.97 1symA4 MET 57 HA 0.04 0.02 0.46 -0.75 4.52 4.28 1symA4 MET 57 HB2 -0.03 0.11 0.19 -0.04 2.15 2.38 1symA4 MET 57 HB3 -0.02 0.00 0.10 -0.04 2.03 2.08 1symA4 MET 57 HG2 -0.00 0.01 -0.03 -0.04 2.63 2.56 1symA4 MET 57 HG3 0.01 -0.08 0.13 -0.04 2.56 2.58 1symA4 MET 57 HE3 -0.01 -0.02 0.01 -0.04 2.10 2.04 1symA4 GLU 58 H 0.01 0.22 -0.72 -0.55 8.60 7.56 1symA4 GLU 58 HA 0.02 0.06 0.50 -0.75 4.29 4.11 1symA4 GLU 58 HB2 0.02 0.14 0.28 -0.04 2.09 2.49 1symA4 GLU 58 HB3 0.02 -0.07 -0.01 -0.04 1.99 1.88 1symA4 GLU 58 HG2 0.00 -0.12 0.04 -0.04 2.34 2.22 1symA4 GLU 58 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 1symA4 THR 59 H 0.10 0.45 -0.12 -0.55 8.28 8.16 1symA4 THR 59 HA 0.05 0.05 0.37 -0.75 4.39 4.11 1symA4 THR 59 HB 0.23 0.04 0.01 -0.04 4.32 4.55 1symA4 THR 59 HG23 0.02 -0.02 0.01 -0.04 1.22 1.19 1symA4 LEU 60 H 0.12 0.25 -0.74 -0.55 8.37 7.46 1symA4 LEU 60 HA 0.06 -0.02 0.39 -0.75 4.35 4.02 1symA4 LEU 60 HB2 0.09 0.05 0.22 -0.04 1.64 1.96 1symA4 LEU 60 HB3 0.06 -0.03 0.00 -0.04 1.64 1.64 1symA4 LEU 60 HG 0.31 0.12 0.03 -0.04 1.64 2.05 1symA4 LEU 60 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.88 1symA4 LEU 60 HD23 0.06 -0.07 0.11 -0.04 0.89 0.95 1symA4 ASP 61 H 0.04 0.58 -0.08 -0.55 8.40 8.40 1symA4 ASP 61 HA 0.02 -0.00 0.48 -0.75 4.63 4.37 1symA4 ASP 61 HB2 0.02 0.18 0.19 -0.04 2.71 3.06 1symA4 ASP 61 HB3 0.01 0.02 -0.00 -0.04 2.70 2.69 1symA4 GLU 62 H 0.03 0.22 -0.73 -0.55 8.60 7.57 1symA4 GLU 62 HA 0.01 0.05 0.46 -0.75 4.29 4.06 1symA4 GLU 62 HB2 0.02 0.17 0.05 -0.04 2.09 2.29 1symA4 GLU 62 HB3 0.02 0.04 0.05 -0.04 1.99 2.05 1symA4 GLU 62 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.20 1symA4 GLU 62 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1symA4 ASP 63 H 0.01 0.34 -0.37 -0.55 8.40 7.83 1symA4 ASP 63 HA 0.00 0.13 0.49 -0.75 4.63 4.50 1symA4 ASP 63 HB2 -0.00 0.00 -0.02 -0.04 2.71 2.65 1symA4 ASP 63 HB3 -0.00 -0.06 0.05 -0.04 2.70 2.64 1symA4 GLY 64 H 0.01 0.29 -0.06 -0.55 8.43 8.13 1symA4 GLY 64 HA2 0.01 0.02 0.21 -0.51 4.01 3.74 1symA4 GLY 64 HA3 0.01 0.05 0.28 -0.51 4.01 3.85 1symA4 ASP 65 H 0.00 0.05 -0.84 -0.55 8.40 7.06 1symA4 ASP 65 HA -0.00 0.06 0.71 -0.75 4.63 4.64 1symA4 ASP 65 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 1symA4 ASP 65 HB3 0.00 0.03 0.12 -0.04 2.70 2.82 1symA4 GLY 66 H -0.01 0.14 -0.43 -0.55 8.43 7.58 1symA4 GLY 66 HA2 -0.01 0.21 0.91 -0.51 4.01 4.60 1symA4 GLY 66 HA3 -0.02 0.06 0.32 -0.51 4.01 3.86 1symA4 GLU 67 H -0.02 0.18 0.18 -0.55 8.60 8.39 1symA4 GLU 67 HA -0.03 0.34 1.08 -0.75 4.29 4.93 1symA4 GLU 67 HB2 -0.01 -0.05 0.17 -0.04 2.09 2.17 1symA4 GLU 67 HB3 -0.01 0.05 0.03 -0.04 1.99 2.02 1symA4 GLU 67 HG2 -0.00 0.12 0.04 -0.04 2.34 2.45 1symA4 GLU 67 HG3 -0.00 -0.04 -0.16 -0.04 2.34 2.09 1symA4 CYS 68 H -0.04 0.28 -0.26 -0.55 8.50 7.94 1symA4 CYS 68 HA -0.09 0.21 0.76 -0.75 4.58 4.70 1symA4 CYS 68 HB2 -0.01 -0.04 -0.16 -0.04 2.97 2.71 1symA4 CYS 68 HB3 -0.05 -0.09 0.01 -0.04 2.97 2.80 1symA4 ASP 69 H -0.10 0.04 0.13 -0.55 8.40 7.92 1symA4 ASP 69 HA -0.17 0.41 0.89 -0.75 4.63 5.00 1symA4 ASP 69 HB2 -0.32 -0.19 0.11 -0.04 2.71 2.27 1symA4 ASP 69 HB3 -0.76 -0.02 0.22 -0.04 2.70 2.10 1symA4 PHE 70 H -1.08 0.27 0.17 -0.55 8.34 7.15 1symA4 PHE 70 HA -0.15 0.17 0.51 -0.75 4.62 4.40 1symA4 PHE 70 HB2 -0.50 0.06 -0.01 -0.04 3.15 2.66 1symA4 PHE 70 HB3 -0.85 0.08 0.04 -0.04 3.06 2.29 1symA4 PHE 70 HD2 -0.25 0.09 -0.02 -0.04 7.28 7.06 1symA4 PHE 70 HE2 -0.03 0.07 0.06 -0.04 7.38 7.44 1symA4 PHE 70 HZ 0.03 0.05 0.05 -0.04 7.32 7.41 1symA4 GLN 71 H -0.80 0.10 0.02 -0.55 8.47 7.23 1symA4 GLN 71 HA 0.09 0.18 0.53 -0.75 4.36 4.40 1symA4 GLN 71 HB2 -0.22 -0.02 0.07 -0.04 2.15 1.94 1symA4 GLN 71 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 1symA4 GLN 71 HG2 0.30 0.03 -0.03 -0.04 2.40 2.66 1symA4 GLN 71 HG3 0.15 0.00 0.05 -0.04 2.39 2.55 1symA4 GLN 71 HE21 0.06 -0.04 0.03 -0.04 6.97 6.97 1symA4 GLN 71 HE22 0.05 0.05 0.00 -0.04 7.69 7.75 1symA4 GLU 72 H -0.15 -0.03 -0.39 -0.55 8.60 7.49 1symA4 GLU 72 HA 0.00 0.18 0.51 -0.75 4.29 4.24 1symA4 GLU 72 HB2 -0.12 -0.23 0.14 -0.04 2.09 1.84 1symA4 GLU 72 HB3 -0.19 0.09 -0.04 -0.04 1.99 1.81 1symA4 GLU 72 HG2 -0.06 0.04 -0.04 -0.04 2.34 2.24 1symA4 GLU 72 HG3 -0.12 0.02 0.01 -0.04 2.34 2.22 1symA4 PHE 73 H 0.18 0.42 -0.14 -0.55 8.34 8.25 1symA4 PHE 73 HA 0.01 0.04 0.32 -0.75 4.62 4.24 1symA4 PHE 73 HB2 0.05 -0.07 0.04 -0.04 3.15 3.14 1symA4 PHE 73 HB3 0.32 0.15 0.09 -0.04 3.06 3.58 1symA4 PHE 73 HD2 0.16 -0.00 -0.17 -0.04 7.28 7.23 1symA4 PHE 73 HE2 0.04 0.04 -0.04 -0.04 7.38 7.38 1symA4 PHE 73 HZ -0.04 0.06 -0.06 -0.04 7.32 7.24 1symA4 MET 74 H 0.19 0.08 -0.91 -0.55 8.47 7.29 1symA4 MET 74 HA 0.02 0.12 0.53 -0.75 4.52 4.43 1symA4 MET 74 HB2 0.15 0.30 0.22 -0.04 2.15 2.78 1symA4 MET 74 HB3 0.08 -0.00 -0.00 -0.04 2.03 2.07 1symA4 MET 74 HG2 0.23 -0.01 -0.03 -0.04 2.63 2.78 1symA4 MET 74 HG3 0.12 0.01 -0.01 -0.04 2.56 2.63 1symA4 MET 74 HE3 0.09 -0.00 -0.01 -0.04 2.10 2.13 1symA4 ALA 75 H 0.07 0.52 -0.01 -0.55 8.40 8.44 1symA4 ALA 75 HA 0.03 0.04 0.42 -0.75 4.34 4.08 1symA4 ALA 75 HB3 0.07 0.02 0.13 -0.04 1.41 1.58 1symA4 PHE 76 H 0.14 0.29 -0.74 -0.55 8.34 7.47 1symA4 PHE 76 HA -0.07 0.04 0.49 -0.75 4.62 4.33 1symA4 PHE 76 HB2 -0.10 0.25 0.08 -0.04 3.15 3.35 1symA4 PHE 76 HB3 -0.17 0.02 -0.12 -0.04 3.06 2.76 1symA4 PHE 76 HD2 -0.04 0.01 -0.10 -0.04 7.28 7.10 1symA4 PHE 76 HE2 -0.02 0.10 -0.01 -0.04 7.38 7.41 1symA4 PHE 76 HZ -0.02 0.05 0.03 -0.04 7.32 7.34 1symA4 VAL 77 H -0.14 0.37 -0.23 -0.55 8.24 7.70 1symA4 VAL 77 HA -0.12 0.02 0.43 -0.75 4.13 3.71 1symA4 VAL 77 HB -0.18 0.11 0.14 -0.04 2.12 2.15 1symA4 VAL 77 HG13 -0.05 -0.02 0.00 -0.04 0.97 0.87 1symA4 VAL 77 HG23 -0.67 0.07 0.06 -0.04 0.95 0.37 1symA4 SER 78 H -0.04 0.29 -0.41 -0.55 8.46 7.75 1symA4 SER 78 HA 0.01 0.10 0.46 -0.75 4.49 4.30 1symA4 SER 78 HB2 0.02 -0.01 -0.02 -0.04 3.95 3.90 1symA4 SER 78 HB3 0.01 0.04 0.04 -0.04 3.93 3.97 1symA4 MET 79 H -0.08 0.39 -0.18 -0.55 8.47 8.06 1symA4 MET 79 HA -0.07 0.06 0.30 -0.75 4.52 4.06 1symA4 MET 79 HB2 -0.26 0.03 0.08 -0.04 2.15 1.97 1symA4 MET 79 HB3 -0.15 -0.06 0.06 -0.04 2.03 1.84 1symA4 MET 79 HG2 -0.07 -0.05 0.17 -0.04 2.63 2.64 1symA4 MET 79 HG3 -0.18 0.07 0.21 -0.04 2.56 2.62 1symA4 MET 79 HE3 -0.06 -0.01 -0.06 -0.04 2.10 1.93 1symA4 VAL 80 H -0.14 0.38 -0.28 -0.55 8.24 7.65 1symA4 VAL 80 HA -0.11 -0.02 0.43 -0.75 4.13 3.68 1symA4 VAL 80 HB -0.10 -0.02 -0.01 -0.04 2.12 1.95 1symA4 VAL 80 HG13 -0.17 0.03 0.01 -0.04 0.97 0.81 1symA4 VAL 80 HG23 -0.08 0.07 0.07 -0.04 0.95 0.96 1symA4 THR 81 H -0.03 0.43 -0.19 -0.55 8.28 7.94 1symA4 THR 81 HA 0.00 0.04 0.44 -0.75 4.39 4.12 1symA4 THR 81 HB 0.09 0.00 0.06 -0.04 4.32 4.42 1symA4 THR 81 HG23 0.26 -0.02 0.12 -0.04 1.22 1.55 1symA4 THR 82 H -0.01 0.17 -1.02 -0.55 8.28 6.87 1symA4 THR 82 HA 0.06 0.14 0.78 -0.75 4.39 4.62 1symA4 THR 82 HB 0.02 -0.09 0.10 -0.04 4.32 4.31 1symA4 THR 82 HG23 0.12 -0.03 -0.27 -0.04 1.22 0.99 1symA4 ALA 83 H -0.04 0.33 -0.13 -0.55 8.40 8.01 1symA4 ALA 83 HA -0.08 -0.00 0.47 -0.75 4.34 3.98 1symA4 ALA 83 HB3 -0.06 -0.05 0.21 -0.04 1.41 1.46 1symA4 CYS 84 H -0.03 0.25 -0.02 -0.55 8.50 8.16 1symA4 CYS 84 HA -0.13 0.20 0.13 -0.75 4.58 4.02 1symA4 CYS 84 HB2 -0.09 -0.17 -0.45 -0.04 2.97 2.22 1symA4 CYS 84 HB3 -0.12 -0.12 0.07 -0.04 2.97 2.76 1symA4 HIS 85 H -0.07 0.23 0.03 -0.55 8.41 8.06 1symA4 HIS 85 HA -0.01 0.10 0.35 -0.75 4.63 4.31 1symA4 HIS 85 HB2 -0.04 -0.35 -0.50 -0.04 3.26 2.33 1symA4 HIS 85 HB3 -0.02 -0.08 0.23 -0.04 3.20 3.29 1symA4 HIS 85 HD2 0.00 0.00 0.00 -0.04 6.97 6.93 1symA4 HIS 85 HE1 -0.01 0.05 -0.06 -0.04 7.75 7.68 1symA4 GLU 86 H 0.11 0.23 0.32 -0.55 8.60 8.71 1symA4 GLU 86 HA 0.10 0.06 0.41 -0.75 4.29 4.11 1symA4 GLU 86 HB2 0.02 -0.09 0.25 -0.04 2.09 2.23 1symA4 GLU 86 HB3 0.15 0.05 0.19 -0.04 1.99 2.35 1symA4 GLU 86 HG2 0.16 0.03 -0.06 -0.04 2.34 2.42 1symA4 GLU 86 HG3 0.15 -0.07 -0.03 -0.04 2.34 2.35 1symA4 PHE 87 H 0.15 0.43 0.17 -0.55 8.34 8.53 1symA4 PHE 87 HA -0.41 0.18 0.83 -0.75 4.62 4.47 1symA4 PHE 87 HB2 -0.17 -0.07 -0.21 -0.04 3.15 2.66 1symA4 PHE 87 HB3 -0.14 0.03 0.12 -0.04 3.06 3.03 1symA4 PHE 87 HD2 -0.40 0.04 -0.00 -0.04 7.28 6.88 1symA4 PHE 87 HE2 -0.21 0.00 -0.02 -0.04 7.38 7.11 1symA4 PHE 87 HZ 0.16 -0.02 -0.02 -0.04 7.32 7.40 1symA4 PHE 88 H -0.26 0.24 0.01 -0.55 8.34 7.78 1symA4 PHE 88 HA -0.12 -0.00 0.34 -0.75 4.62 4.09 1symA4 PHE 88 HB2 -0.39 0.15 0.06 -0.04 3.15 2.94 1symA4 PHE 88 HB3 -0.21 -0.02 0.14 -0.04 3.06 2.93 1symA4 PHE 88 HD2 -0.49 0.01 0.02 -0.04 7.28 6.78 1symA4 PHE 88 HE2 -0.14 0.03 0.01 -0.04 7.38 7.23 1symA4 PHE 88 HZ 0.11 0.01 -0.00 -0.04 7.32 7.39 1symA4 GLU 89 H 0.11 0.07 -0.20 -0.55 8.60 8.03 1symA4 GLU 89 HA 0.09 0.30 0.73 -0.75 4.29 4.66 1symA4 GLU 89 HB2 0.09 -0.04 -0.08 -0.04 2.09 2.01 1symA4 GLU 89 HB3 0.08 -0.07 0.04 -0.04 1.99 2.00 1symA4 GLU 89 HG2 0.06 -0.00 0.03 -0.04 2.34 2.39 1symA4 GLU 89 HG3 0.08 0.04 0.10 -0.04 2.34 2.52 1symA4 HIS 90 H 0.12 0.13 -0.54 -0.55 8.41 7.57 1symA4 HIS 90 HA -0.01 0.02 0.24 -0.75 4.63 4.12 1symA4 HIS 90 HB2 0.00 -0.02 -0.08 -0.04 3.26 3.12 1symA4 HIS 90 HB3 0.01 0.26 -0.24 -0.04 3.20 3.19 1symA4 HIS 90 HD2 0.01 0.01 -0.01 -0.04 6.97 6.94 1symA4 HIS 90 HE1 -0.01 -0.01 0.04 -0.04 7.75 7.72 1symA4 GLU 91 H -0.00 -0.19 -0.86 -0.55 8.60 7.00 1symA4 GLU 91 HA -0.22 0.23 0.55 -0.75 4.29 4.10 1symA4 GLU 91 HB2 -0.02 0.08 -0.18 -0.04 2.09 1.93 1symA4 GLU 91 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.92 1symA4 GLU 91 HG2 -0.30 0.21 -0.12 -0.04 2.34 2.10 1symA4 GLU 91 HG3 -0.06 -0.02 -0.07 -0.04 2.34 2.15