============================================================================= 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 -7.003 10.102 -0.339 -99.200 -91.000 HIS 16 0.900 -7.100 15.350 -5.983 -99.200 -91.000 TYR 18 0.840 -12.482 6.533 -5.951 -99.200 -91.000 HIS 26 0.900 -5.660 15.795 4.227 -99.200 -91.000 HIS 43 0.900 -15.223 -7.860 -10.502 -99.200 -91.000 PHE 44 1.000 -5.869 -10.693 -6.905 -99.200 -91.000 PHE 71 1.000 -2.072 11.597 3.825 -99.200 -91.000 PHE 74 1.000 -7.423 4.045 -0.659 -99.200 -91.000 PHE 77 1.000 -8.021 -0.352 7.266 -99.200 -91.000 HIS 86 0.900 -3.378 -20.614 1.899 -99.200 -91.000 PHE 88 1.000 3.207 -12.983 -3.421 -99.200 -91.000 PHE 89 1.000 -0.254 -10.998 -2.101 -99.200 -91.000 HIS 91 0.900 -5.472 -16.038 -13.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1symA6 MET 0 HA 0.00 -0.01 0.14 -0.75 4.52 3.91 1symA6 MET 0 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 1symA6 MET 0 HB3 0.00 -0.00 0.15 -0.04 2.03 2.14 1symA6 MET 0 HG2 0.00 -0.00 0.04 -0.04 2.63 2.63 1symA6 MET 0 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 1symA6 MET 0 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1symA6 SER 1 H 0.00 0.16 0.12 -0.55 8.46 8.20 1symA6 SER 1 HA 0.01 0.27 0.86 -0.75 4.49 4.87 1symA6 SER 1 HB2 0.01 -0.12 0.19 -0.04 3.95 3.98 1symA6 SER 1 HB3 0.01 0.19 -0.09 -0.04 3.93 3.99 1symA6 GLU 2 H 0.01 0.20 0.19 -0.55 8.60 8.46 1symA6 GLU 2 HA 0.01 0.19 0.60 -0.75 4.29 4.34 1symA6 GLU 2 HB2 0.02 -0.02 0.13 -0.04 2.09 2.17 1symA6 GLU 2 HB3 0.02 0.07 0.08 -0.04 1.99 2.11 1symA6 GLU 2 HG2 0.01 -0.02 0.10 -0.04 2.34 2.38 1symA6 GLU 2 HG3 0.01 0.07 0.04 -0.04 2.34 2.43 1symA6 LEU 3 H 0.01 0.08 0.05 -0.55 8.37 7.97 1symA6 LEU 3 HA 0.02 0.12 0.57 -0.75 4.35 4.30 1symA6 LEU 3 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 1symA6 LEU 3 HB3 0.01 0.02 0.06 -0.04 1.64 1.69 1symA6 LEU 3 HG 0.02 -0.05 -0.00 -0.04 1.64 1.57 1symA6 LEU 3 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1symA6 LEU 3 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 1symA6 GLU 4 H 0.01 0.06 -0.10 -0.55 8.60 8.02 1symA6 GLU 4 HA 0.01 0.07 0.34 -0.75 4.29 3.95 1symA6 GLU 4 HB2 0.00 0.02 0.07 -0.04 2.09 2.15 1symA6 GLU 4 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1symA6 GLU 4 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 1symA6 GLU 4 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 1symA6 LYS 5 H 0.01 0.12 -0.54 -0.55 8.42 7.46 1symA6 LYS 5 HA 0.01 0.12 0.53 -0.75 4.32 4.23 1symA6 LYS 5 HB2 0.01 0.15 0.18 -0.04 1.87 2.16 1symA6 LYS 5 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1symA6 LYS 5 HG2 0.00 0.01 0.01 -0.04 1.46 1.45 1symA6 LYS 5 HG3 0.00 -0.07 -0.05 -0.04 1.46 1.30 1symA6 LYS 5 HD2 0.00 -0.10 0.04 -0.04 1.69 1.59 1symA6 LYS 5 HD3 0.00 0.18 0.05 -0.04 1.68 1.88 1symA6 LYS 5 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1symA6 LYS 5 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1symA6 ALA 6 H 0.01 0.39 -0.03 -0.55 8.40 8.23 1symA6 ALA 6 HA 0.01 0.07 0.47 -0.75 4.34 4.13 1symA6 ALA 6 HB3 0.01 0.00 0.17 -0.04 1.41 1.56 1symA6 MET 7 H 0.01 0.31 0.11 -0.55 8.47 8.36 1symA6 MET 7 HA 0.01 0.00 0.37 -0.75 4.52 4.16 1symA6 MET 7 HB2 0.01 -0.08 0.15 -0.04 2.15 2.19 1symA6 MET 7 HB3 0.01 0.14 0.09 -0.04 2.03 2.23 1symA6 MET 7 HG2 0.01 -0.02 -0.06 -0.04 2.63 2.52 1symA6 MET 7 HG3 0.01 0.00 -0.28 -0.04 2.56 2.25 1symA6 MET 7 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 1symA6 VAL 8 H 0.01 0.33 -0.31 -0.55 8.24 7.72 1symA6 VAL 8 HA 0.01 -0.04 0.38 -0.75 4.13 3.73 1symA6 VAL 8 HB 0.01 0.21 0.13 -0.04 2.12 2.43 1symA6 VAL 8 HG13 -0.00 -0.03 0.02 -0.04 0.97 0.91 1symA6 VAL 8 HG23 0.00 -0.07 0.12 -0.04 0.95 0.96 1symA6 ALA 9 H 0.02 0.36 -0.57 -0.55 8.40 7.66 1symA6 ALA 9 HA 0.03 -0.03 0.43 -0.75 4.34 4.01 1symA6 ALA 9 HB3 0.02 0.04 0.17 -0.04 1.41 1.61 1symA6 LEU 10 H 0.04 0.58 -0.08 -0.55 8.37 8.37 1symA6 LEU 10 HA 0.12 -0.01 0.36 -0.75 4.35 4.06 1symA6 LEU 10 HB2 0.04 0.14 0.19 -0.04 1.64 1.97 1symA6 LEU 10 HB3 0.06 -0.04 -0.02 -0.04 1.64 1.59 1symA6 LEU 10 HG 0.08 0.00 0.05 -0.04 1.64 1.73 1symA6 LEU 10 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1symA6 LEU 10 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1symA6 ILE 11 H 0.07 0.36 -0.41 -0.55 8.25 7.73 1symA6 ILE 11 HA 0.18 -0.06 0.36 -0.75 4.18 3.91 1symA6 ILE 11 HB 0.04 0.34 0.19 -0.04 1.89 2.42 1symA6 ILE 11 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.45 1symA6 ILE 11 HG13 0.02 -0.08 0.02 -0.04 1.21 1.12 1symA6 ILE 11 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.74 1symA6 ILE 11 HD13 0.04 0.03 -0.01 -0.04 0.88 0.90 1symA6 ASP 12 H 0.07 0.47 -0.20 -0.55 8.40 8.19 1symA6 ASP 12 HA 0.07 -0.04 0.37 -0.75 4.63 4.28 1symA6 ASP 12 HB2 0.03 0.02 0.19 -0.04 2.71 2.91 1symA6 ASP 12 HB3 0.03 0.07 0.16 -0.04 2.70 2.93 1symA6 VAL 13 H 0.09 0.47 -0.12 -0.55 8.24 8.13 1symA6 VAL 13 HA -0.19 -0.02 0.33 -0.75 4.13 3.50 1symA6 VAL 13 HB 0.26 0.23 0.13 -0.04 2.12 2.70 1symA6 VAL 13 HG13 0.14 -0.03 -0.04 -0.04 0.97 1.00 1symA6 VAL 13 HG23 0.09 -0.01 0.03 -0.04 0.95 1.02 1symA6 PHE 14 H 0.30 0.42 -0.59 -0.55 8.34 7.92 1symA6 PHE 14 HA 0.01 -0.02 0.37 -0.75 4.62 4.22 1symA6 PHE 14 HB2 0.25 0.01 0.15 -0.04 3.15 3.51 1symA6 PHE 14 HB3 0.13 0.09 0.15 -0.04 3.06 3.40 1symA6 PHE 14 HD2 0.30 0.03 -0.17 -0.04 7.28 7.39 1symA6 PHE 14 HE2 0.13 -0.06 -0.17 -0.04 7.38 7.25 1symA6 PHE 14 HZ 0.03 -0.03 -0.60 -0.04 7.32 6.68 1symA6 HIS 15 H 0.29 0.48 0.02 -0.55 8.41 8.66 1symA6 HIS 15 HA 0.11 -0.09 0.49 -0.75 4.63 4.39 1symA6 HIS 15 HB2 0.10 -0.01 0.13 -0.04 3.26 3.43 1symA6 HIS 15 HB3 0.02 0.07 0.05 -0.04 3.20 3.29 1symA6 HIS 15 HD2 0.01 0.04 0.06 -0.04 6.97 7.03 1symA6 HIS 15 HE1 0.06 -0.02 0.03 -0.04 7.75 7.78 1symA6 GLN 16 H -0.17 0.32 -0.97 -0.55 8.47 7.10 1symA6 GLN 16 HA -0.18 0.05 0.51 -0.75 4.36 3.98 1symA6 GLN 16 HB2 -0.41 -0.02 0.09 -0.04 2.15 1.78 1symA6 GLN 16 HB3 -1.40 0.01 0.11 -0.04 2.02 0.69 1symA6 GLN 16 HG2 -0.37 -0.02 -0.02 -0.04 2.40 1.95 1symA6 GLN 16 HG3 -0.24 -0.02 0.04 -0.04 2.39 2.14 1symA6 GLN 16 HE21 -0.07 -0.01 -0.02 -0.04 6.97 6.84 1symA6 GLN 16 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.54 1symA6 TYR 17 H -0.54 0.42 -0.07 -0.55 8.29 7.56 1symA6 TYR 17 HA -0.13 0.11 0.81 -0.75 4.56 4.59 1symA6 TYR 17 HB2 -0.15 -0.08 0.21 -0.04 3.06 3.00 1symA6 TYR 17 HB3 -0.10 0.08 0.02 -0.04 2.98 2.93 1symA6 TYR 17 HD2 -0.18 0.02 -0.01 -0.04 7.15 6.93 1symA6 TYR 17 HE2 -0.16 -0.02 -0.04 -0.04 6.85 6.59 1symA6 SER 18 H -0.15 0.07 -0.07 -0.55 8.46 7.77 1symA6 SER 18 HA -0.21 0.16 0.97 -0.75 4.49 4.66 1symA6 SER 18 HB2 -0.74 0.10 0.07 -0.04 3.95 3.35 1symA6 SER 18 HB3 -0.15 0.01 0.13 -0.04 3.93 3.87 1symA6 GLY 19 H -0.16 0.05 0.09 -0.55 8.43 7.85 1symA6 GLY 19 HA2 -0.03 0.21 0.04 -0.51 4.01 3.72 1symA6 GLY 19 HA3 -0.08 0.04 0.25 -0.51 4.01 3.71 1symA6 ARG 20 H -0.08 -0.16 -0.14 -0.55 8.46 7.53 1symA6 ARG 20 HA -0.03 0.17 0.49 -0.75 4.34 4.21 1symA6 ARG 20 HB2 -0.02 -0.12 0.07 -0.04 1.90 1.79 1symA6 ARG 20 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.77 1symA6 ARG 20 HG2 -0.03 0.04 0.01 -0.04 1.67 1.65 1symA6 ARG 20 HG3 -0.07 -0.11 0.02 -0.04 1.67 1.47 1symA6 ARG 20 HD2 -0.04 0.04 0.07 -0.04 3.22 3.26 1symA6 ARG 20 HD3 -0.02 0.05 0.11 -0.04 3.22 3.31 1symA6 GLU 21 H -0.04 -0.12 -0.37 -0.55 8.60 7.51 1symA6 GLU 21 HA -0.04 0.14 0.51 -0.75 4.29 4.15 1symA6 GLU 21 HB2 -0.06 -0.02 0.00 -0.04 2.09 1.97 1symA6 GLU 21 HB3 -0.08 -0.13 0.04 -0.04 1.99 1.78 1symA6 GLU 21 HG2 -0.07 -0.03 -0.08 -0.04 2.34 2.13 1symA6 GLU 21 HG3 -0.05 0.07 -0.00 -0.04 2.34 2.31 1symA6 GLY 22 H -0.07 -0.00 -0.19 -0.55 8.43 7.63 1symA6 GLY 22 HA2 -0.03 0.08 0.36 -0.51 4.01 3.90 1symA6 GLY 22 HA3 -0.04 -0.10 0.30 -0.51 4.01 3.66 1symA6 ASP 23 H 0.01 -0.04 0.08 -0.55 8.40 7.90 1symA6 ASP 23 HA 0.01 0.33 0.92 -0.75 4.63 5.12 1symA6 ASP 23 HB2 0.02 -0.03 0.00 -0.04 2.71 2.67 1symA6 ASP 23 HB3 0.05 -0.05 0.15 -0.04 2.70 2.81 1symA6 LYS 24 H 0.07 0.06 0.14 -0.55 8.42 8.13 1symA6 LYS 24 HA 0.08 -0.03 0.18 -0.75 4.32 3.79 1symA6 LYS 24 HB2 0.06 0.29 0.37 -0.04 1.87 2.54 1symA6 LYS 24 HB3 0.09 -0.05 -0.29 -0.04 1.79 1.49 1symA6 LYS 24 HG2 0.17 -0.02 -0.29 -0.04 1.46 1.28 1symA6 LYS 24 HG3 0.19 -0.16 0.04 -0.04 1.46 1.50 1symA6 LYS 24 HD2 0.15 -0.03 -0.01 -0.04 1.69 1.76 1symA6 LYS 24 HD3 0.09 0.06 0.03 -0.04 1.68 1.83 1symA6 LYS 24 HE2 0.06 0.03 -0.06 -0.04 2.99 2.98 1symA6 LYS 24 HE3 0.06 -0.04 -0.06 -0.04 2.99 2.92 1symA6 HIS 25 H 0.30 0.17 0.06 -0.55 8.41 8.40 1symA6 HIS 25 HA 0.30 -0.01 0.32 -0.75 4.63 4.48 1symA6 HIS 25 HB2 0.11 -0.02 -0.01 -0.04 3.26 3.30 1symA6 HIS 25 HB3 0.12 0.29 -0.22 -0.04 3.20 3.35 1symA6 HIS 25 HD2 -0.00 -0.01 0.08 -0.04 6.97 7.00 1symA6 HIS 25 HE1 0.14 -0.01 0.06 -0.04 7.75 7.90 1symA6 LYS 26 H 0.21 0.03 -0.52 -0.55 8.42 7.59 1symA6 LYS 26 HA 0.10 0.19 0.85 -0.75 4.32 4.72 1symA6 LYS 26 HB2 0.05 -0.07 -0.00 -0.04 1.87 1.81 1symA6 LYS 26 HB3 0.05 0.02 0.16 -0.04 1.79 1.97 1symA6 LYS 26 HG2 0.22 0.14 -0.72 -0.04 1.46 1.06 1symA6 LYS 26 HG3 0.17 0.12 -0.13 -0.04 1.46 1.57 1symA6 LYS 26 HD2 0.08 -0.04 0.00 -0.04 1.69 1.69 1symA6 LYS 26 HD3 0.14 -0.01 -0.02 -0.04 1.68 1.74 1symA6 LYS 26 HE2 0.20 -0.01 -0.01 -0.04 2.99 3.13 1symA6 LYS 26 HE3 0.16 0.10 0.03 -0.04 2.99 3.23 1symA6 LEU 27 H 0.02 0.43 0.29 -0.55 8.37 8.56 1symA6 LEU 27 HA -0.21 0.25 0.90 -0.75 4.35 4.54 1symA6 LEU 27 HB2 0.03 0.06 -0.14 -0.04 1.64 1.55 1symA6 LEU 27 HB3 -0.12 -0.07 0.14 -0.04 1.64 1.55 1symA6 LEU 27 HG -0.45 -0.02 -0.03 -0.04 1.64 1.10 1symA6 LEU 27 HD13 -0.40 0.02 0.07 -0.04 0.93 0.58 1symA6 LEU 27 HD23 -1.19 -0.01 -0.23 -0.04 0.89 -0.59 1symA6 LYS 28 H -0.16 0.22 0.23 -0.55 8.42 8.17 1symA6 LYS 28 HA -0.07 0.49 0.86 -0.75 4.32 4.85 1symA6 LYS 28 HB2 -0.10 0.04 -0.12 -0.04 1.87 1.65 1symA6 LYS 28 HB3 -0.09 -0.33 0.13 -0.04 1.79 1.45 1symA6 LYS 28 HG2 -0.05 -0.22 0.34 -0.04 1.46 1.49 1symA6 LYS 28 HG3 -0.05 0.24 0.30 -0.04 1.46 1.91 1symA6 LYS 28 HD2 -0.05 0.05 -0.01 -0.04 1.69 1.63 1symA6 LYS 28 HD3 -0.06 -0.08 0.05 -0.04 1.68 1.55 1symA6 LYS 28 HE2 -0.04 -0.02 0.04 -0.04 2.99 2.93 1symA6 LYS 28 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.98 1symA6 LYS 29 H -0.06 0.22 0.19 -0.55 8.42 8.22 1symA6 LYS 29 HA -0.07 0.11 0.55 -0.75 4.32 4.15 1symA6 LYS 29 HB2 -0.04 0.12 -0.17 -0.04 1.87 1.74 1symA6 LYS 29 HB3 -0.04 0.13 0.12 -0.04 1.79 1.96 1symA6 LYS 29 HG2 -0.05 -0.17 -0.04 -0.04 1.46 1.15 1symA6 LYS 29 HG3 -0.04 0.09 -0.14 -0.04 1.46 1.32 1symA6 LYS 29 HD2 -0.09 0.06 -0.16 -0.04 1.69 1.46 1symA6 LYS 29 HD3 -0.10 -0.10 -0.47 -0.04 1.68 0.96 1symA6 LYS 29 HE2 -0.09 0.01 -0.29 -0.04 2.99 2.58 1symA6 LYS 29 HE3 -0.06 0.05 -0.15 -0.04 2.99 2.80 1symA6 SER 30 H -0.07 0.09 0.06 -0.55 8.46 8.00 1symA6 SER 30 HA -0.05 0.18 0.65 -0.75 4.49 4.52 1symA6 SER 30 HB2 -0.07 0.04 0.02 -0.04 3.95 3.89 1symA6 SER 30 HB3 -0.05 0.15 0.17 -0.04 3.93 4.15 1symA6 GLU 31 H -0.12 0.03 -0.13 -0.55 8.60 7.84 1symA6 GLU 31 HA -0.21 0.19 0.61 -0.75 4.29 4.13 1symA6 GLU 31 HB2 -0.19 0.02 0.10 -0.04 2.09 1.99 1symA6 GLU 31 HB3 -0.24 -0.07 0.09 -0.04 1.99 1.72 1symA6 GLU 31 HG2 -0.52 -0.05 0.17 -0.04 2.34 1.90 1symA6 GLU 31 HG3 -0.36 0.04 0.09 -0.04 2.34 2.07 1symA6 LEU 32 H -0.12 0.12 -0.45 -0.55 8.37 7.37 1symA6 LEU 32 HA -0.11 0.10 0.60 -0.75 4.35 4.19 1symA6 LEU 32 HB2 -0.08 -0.04 0.15 -0.04 1.64 1.62 1symA6 LEU 32 HB3 -0.06 0.01 0.25 -0.04 1.64 1.80 1symA6 LEU 32 HG 0.08 0.04 -0.32 -0.04 1.64 1.40 1symA6 LEU 32 HD13 0.31 -0.02 0.06 -0.04 0.93 1.23 1symA6 LEU 32 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 1symA6 LYS 33 H -0.05 0.35 -0.28 -0.55 8.42 7.89 1symA6 LYS 33 HA 0.04 0.02 0.39 -0.75 4.32 4.02 1symA6 LYS 33 HB2 -0.01 0.37 0.29 -0.04 1.87 2.47 1symA6 LYS 33 HB3 -0.02 0.05 0.06 -0.04 1.79 1.83 1symA6 LYS 33 HG2 0.01 -0.06 0.07 -0.04 1.46 1.45 1symA6 LYS 33 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 1symA6 LYS 33 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.65 1symA6 LYS 33 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1symA6 LYS 33 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 1symA6 LYS 33 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1symA6 GLU 34 H -0.08 0.22 -0.50 -0.55 8.60 7.70 1symA6 GLU 34 HA -0.04 -0.05 0.59 -0.75 4.29 4.04 1symA6 GLU 34 HB2 -0.09 0.01 0.07 -0.04 2.09 2.03 1symA6 GLU 34 HB3 -0.10 0.15 0.14 -0.04 1.99 2.14 1symA6 GLU 34 HG2 -0.23 0.05 0.17 -0.04 2.34 2.29 1symA6 GLU 34 HG3 -0.23 0.06 -0.30 -0.04 2.34 1.82 1symA6 LEU 35 H -0.12 0.34 -0.28 -0.55 8.37 7.76 1symA6 LEU 35 HA -0.06 0.03 0.29 -0.75 4.35 3.86 1symA6 LEU 35 HB2 -0.16 0.22 0.36 -0.04 1.64 2.02 1symA6 LEU 35 HB3 0.23 -0.02 0.05 -0.04 1.64 1.86 1symA6 LEU 35 HG -0.78 -0.07 -0.00 -0.04 1.64 0.75 1symA6 LEU 35 HD13 0.35 -0.00 -0.03 -0.04 0.93 1.21 1symA6 LEU 35 HD23 -0.40 0.03 0.05 -0.04 0.89 0.52 1symA6 ILE 36 H 0.09 0.41 -0.36 -0.55 8.25 7.84 1symA6 ILE 36 HA 0.11 0.04 0.55 -0.75 4.18 4.13 1symA6 ILE 36 HB 0.07 0.04 -0.00 -0.04 1.89 1.96 1symA6 ILE 36 HG12 0.23 -0.08 -0.02 -0.04 1.49 1.58 1symA6 ILE 36 HG13 0.14 0.33 0.09 -0.04 1.21 1.73 1symA6 ILE 36 HG23 0.06 -0.02 0.00 -0.04 0.93 0.92 1symA6 ILE 36 HD13 0.22 -0.03 -0.14 -0.04 0.88 0.89 1symA6 ASN 37 H 0.04 0.40 -0.10 -0.55 8.53 8.32 1symA6 ASN 37 HA 0.04 0.03 0.49 -0.75 4.76 4.57 1symA6 ASN 37 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 1symA6 ASN 37 HB3 0.01 -0.09 0.26 -0.04 2.79 2.93 1symA6 ASN 37 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 1symA6 ASN 37 HD22 0.02 0.02 -0.02 -0.04 7.74 7.71 1symA6 ASN 38 H -0.01 0.06 0.22 -0.55 8.53 8.26 1symA6 ASN 38 HA -0.02 -0.02 0.32 -0.75 4.76 4.29 1symA6 ASN 38 HB2 -0.05 -0.10 0.13 -0.04 2.88 2.82 1symA6 ASN 38 HB3 -0.05 0.15 -0.11 -0.04 2.79 2.73 1symA6 ASN 38 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.95 1symA6 ASN 38 HD22 -0.04 -0.03 0.03 -0.04 7.74 7.65 1symA6 GLU 39 H 0.03 0.10 -1.25 -0.55 8.60 6.93 1symA6 GLU 39 HA 0.01 0.14 0.92 -0.75 4.29 4.61 1symA6 GLU 39 HB2 0.09 0.10 0.29 -0.04 2.09 2.53 1symA6 GLU 39 HB3 0.08 -0.09 0.06 -0.04 1.99 1.99 1symA6 GLU 39 HG2 0.02 -0.10 -0.31 -0.04 2.34 1.91 1symA6 GLU 39 HG3 0.11 -0.03 0.08 -0.04 2.34 2.45 1symA6 LEU 40 H 0.09 0.27 0.23 -0.55 8.37 8.42 1symA6 LEU 40 HA 0.17 0.01 0.45 -0.75 4.35 4.22 1symA6 LEU 40 HB2 0.07 0.09 0.10 -0.04 1.64 1.85 1symA6 LEU 40 HB3 0.13 -0.05 0.08 -0.04 1.64 1.76 1symA6 LEU 40 HG 0.09 0.06 0.22 -0.04 1.64 1.96 1symA6 LEU 40 HD13 0.05 -0.03 0.05 -0.04 0.93 0.96 1symA6 LEU 40 HD23 0.10 -0.02 -0.03 -0.04 0.89 0.90 1symA6 SER 41 H 0.08 0.47 -0.28 -0.55 8.46 8.17 1symA6 SER 41 HA 0.05 -0.04 0.41 -0.75 4.49 4.15 1symA6 SER 41 HB2 0.05 -0.25 0.20 -0.04 3.95 3.91 1symA6 SER 41 HB3 0.11 0.14 0.01 -0.04 3.93 4.14 1symA6 HIS 42 H 0.22 0.37 -0.27 -0.55 8.41 8.18 1symA6 HIS 42 HA 0.05 0.03 0.38 -0.75 4.63 4.34 1symA6 HIS 42 HB2 0.08 0.17 0.11 -0.04 3.26 3.58 1symA6 HIS 42 HB3 0.10 -0.03 -0.04 -0.04 3.20 3.18 1symA6 HIS 42 HD2 0.03 -0.02 -0.08 -0.04 6.97 6.85 1symA6 HIS 42 HE1 0.03 -0.04 0.01 -0.04 7.75 7.71 1symA6 PHE 43 H 0.26 0.26 -0.48 -0.55 8.34 7.83 1symA6 PHE 43 HA 0.07 0.13 0.74 -0.75 4.62 4.80 1symA6 PHE 43 HB2 0.08 -0.03 0.02 -0.04 3.15 3.17 1symA6 PHE 43 HB3 0.06 0.03 0.08 -0.04 3.06 3.19 1symA6 PHE 43 HD2 0.05 0.01 0.04 -0.04 7.28 7.34 1symA6 PHE 43 HE2 0.07 0.03 -0.05 -0.04 7.38 7.39 1symA6 PHE 43 HZ 0.18 -0.22 -0.34 -0.04 7.32 6.90 1symA6 LEU 44 H 0.02 0.41 -0.31 -0.55 8.37 7.95 1symA6 LEU 44 HA -0.35 0.02 0.93 -0.75 4.35 4.20 1symA6 LEU 44 HB2 -0.10 0.02 -0.11 -0.04 1.64 1.41 1symA6 LEU 44 HB3 -0.04 0.03 0.08 -0.04 1.64 1.67 1symA6 LEU 44 HG -0.12 -0.27 0.01 -0.04 1.64 1.22 1symA6 LEU 44 HD13 -0.10 -0.00 -0.08 -0.04 0.93 0.71 1symA6 LEU 44 HD23 -0.04 0.00 -0.19 -0.04 0.89 0.62 1symA6 GLU 45 H -0.16 -0.05 0.15 -0.55 8.60 8.00 1symA6 GLU 45 HA -0.05 0.11 0.42 -0.75 4.29 4.02 1symA6 GLU 45 HB2 -0.04 -0.04 0.16 -0.04 2.09 2.13 1symA6 GLU 45 HB3 -0.05 0.24 -0.18 -0.04 1.99 1.96 1symA6 GLU 45 HG2 -0.11 -0.00 -0.32 -0.04 2.34 1.87 1symA6 GLU 45 HG3 -0.06 -0.05 -0.22 -0.04 2.34 1.97 1symA6 GLU 46 H -0.08 -0.10 0.16 -0.55 8.60 8.03 1symA6 GLU 46 HA -0.02 0.26 0.89 -0.75 4.29 4.66 1symA6 GLU 46 HB2 -0.03 -0.11 0.16 -0.04 2.09 2.07 1symA6 GLU 46 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.93 1symA6 GLU 46 HG2 -0.04 0.07 -0.45 -0.04 2.34 1.88 1symA6 GLU 46 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.27 1symA6 ILE 47 H -0.05 -0.02 0.20 -0.55 8.25 7.83 1symA6 ILE 47 HA -0.04 0.39 0.57 -0.75 4.18 4.35 1symA6 ILE 47 HB -0.04 0.23 -0.16 -0.04 1.89 1.89 1symA6 ILE 47 HG12 -0.05 -0.02 -0.03 -0.04 1.49 1.35 1symA6 ILE 47 HG13 -0.06 -0.10 -0.02 -0.04 1.21 0.99 1symA6 ILE 47 HG23 -0.04 -0.04 -0.20 -0.04 0.93 0.61 1symA6 ILE 47 HD13 -0.03 0.01 -0.20 -0.04 0.88 0.62 1symA6 LYS 48 H 0.00 0.29 -0.18 -0.55 8.42 7.98 1symA6 LYS 48 HA -0.08 0.24 0.64 -0.75 4.32 4.37 1symA6 LYS 48 HB2 0.09 -0.10 -0.64 -0.04 1.87 1.18 1symA6 LYS 48 HB3 0.07 0.15 -0.35 -0.04 1.79 1.62 1symA6 LYS 48 HG2 -0.19 0.01 0.07 -0.04 1.46 1.31 1symA6 LYS 48 HG3 -0.45 -0.05 -0.01 -0.04 1.46 0.91 1symA6 LYS 48 HD2 0.14 -0.04 0.01 -0.04 1.69 1.76 1symA6 LYS 48 HD3 0.09 0.09 -0.11 -0.04 1.68 1.71 1symA6 LYS 48 HE2 0.01 -0.04 -0.14 -0.04 2.99 2.78 1symA6 LYS 48 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1symA6 GLU 49 H -0.01 0.16 -0.17 -0.55 8.60 8.03 1symA6 GLU 49 HA -0.02 0.20 0.68 -0.75 4.29 4.40 1symA6 GLU 49 HB2 -0.02 0.05 0.24 -0.04 2.09 2.32 1symA6 GLU 49 HB3 -0.04 -0.28 0.33 -0.04 1.99 1.96 1symA6 GLU 49 HG2 0.01 0.09 0.00 -0.04 2.34 2.41 1symA6 GLU 49 HG3 -0.00 0.08 0.07 -0.04 2.34 2.45 1symA6 GLN 50 H -0.04 0.58 -0.25 -0.55 8.47 8.22 1symA6 GLN 50 HA -0.03 0.07 0.20 -0.75 4.36 3.83 1symA6 GLN 50 HB2 -0.03 0.13 0.06 -0.04 2.15 2.26 1symA6 GLN 50 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 1symA6 GLN 50 HG2 -0.02 0.01 -0.08 -0.04 2.40 2.28 1symA6 GLN 50 HG3 -0.02 -0.06 0.01 -0.04 2.39 2.27 1symA6 GLN 50 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 1symA6 GLN 50 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.65 1symA6 GLU 51 H -0.03 0.00 -0.74 -0.55 8.60 7.29 1symA6 GLU 51 HA -0.03 0.14 0.47 -0.75 4.29 4.11 1symA6 GLU 51 HB2 -0.02 0.00 0.04 -0.04 2.09 2.07 1symA6 GLU 51 HB3 -0.03 0.00 -0.02 -0.04 1.99 1.90 1symA6 GLU 51 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 1symA6 GLU 51 HG3 -0.02 0.03 -0.01 -0.04 2.34 2.30 1symA6 VAL 52 H -0.04 0.15 0.01 -0.55 8.24 7.81 1symA6 VAL 52 HA -0.09 0.06 0.44 -0.75 4.13 3.77 1symA6 VAL 52 HB -0.07 0.02 0.22 -0.04 2.12 2.25 1symA6 VAL 52 HG13 -0.13 0.01 -0.14 -0.04 0.97 0.66 1symA6 VAL 52 HG23 -0.05 -0.01 0.08 -0.04 0.95 0.94 1symA6 VAL 53 H -0.06 0.45 -0.08 -0.55 8.24 8.00 1symA6 VAL 53 HA -0.09 -0.00 0.41 -0.75 4.13 3.70 1symA6 VAL 53 HB -0.04 0.07 -0.04 -0.04 2.12 2.06 1symA6 VAL 53 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 1symA6 VAL 53 HG23 -0.06 -0.00 0.03 -0.04 0.95 0.87 1symA6 ASP 54 H -0.04 0.27 -0.61 -0.55 8.40 7.47 1symA6 ASP 54 HA -0.02 0.04 0.43 -0.75 4.63 4.33 1symA6 ASP 54 HB2 -0.02 0.05 0.15 -0.04 2.71 2.85 1symA6 ASP 54 HB3 -0.02 0.00 0.21 -0.04 2.70 2.85 1symA6 LYS 55 H -0.06 0.36 -0.43 -0.55 8.42 7.74 1symA6 LYS 55 HA -0.01 0.09 0.60 -0.75 4.32 4.24 1symA6 LYS 55 HB2 -0.04 0.05 0.11 -0.04 1.87 1.95 1symA6 LYS 55 HB3 -0.11 0.07 0.25 -0.04 1.79 1.96 1symA6 LYS 55 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 1symA6 LYS 55 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1symA6 LYS 55 HD2 -0.20 0.02 -0.01 -0.04 1.69 1.45 1symA6 LYS 55 HD3 -0.15 -0.04 -0.39 -0.04 1.68 1.06 1symA6 LYS 55 HE2 0.06 -0.03 -0.06 -0.04 2.99 2.92 1symA6 LYS 55 HE3 0.07 -0.01 -0.05 -0.04 2.99 2.96 1symA6 VAL 56 H -0.16 0.54 0.08 -0.55 8.24 8.15 1symA6 VAL 56 HA 0.16 0.03 0.49 -0.75 4.13 4.06 1symA6 VAL 56 HB -0.12 -0.03 0.03 -0.04 2.12 1.96 1symA6 VAL 56 HG13 -1.36 -0.02 0.07 -0.04 0.97 -0.38 1symA6 VAL 56 HG23 -0.12 0.06 0.11 -0.04 0.95 0.96 1symA6 MET 57 H -0.01 0.45 -0.10 -0.55 8.47 8.26 1symA6 MET 57 HA 0.07 -0.03 0.36 -0.75 4.52 4.17 1symA6 MET 57 HB2 0.00 0.00 0.15 -0.04 2.15 2.27 1symA6 MET 57 HB3 0.00 0.09 0.03 -0.04 2.03 2.11 1symA6 MET 57 HG2 0.00 0.01 -0.02 -0.04 2.63 2.58 1symA6 MET 57 HG3 0.02 -0.03 0.02 -0.04 2.56 2.53 1symA6 MET 57 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1symA6 GLU 58 H 0.04 0.08 -1.18 -0.55 8.60 6.99 1symA6 GLU 58 HA 0.02 0.06 0.43 -0.75 4.29 4.05 1symA6 GLU 58 HB2 0.03 0.15 0.33 -0.04 2.09 2.55 1symA6 GLU 58 HB3 0.03 -0.10 0.02 -0.04 1.99 1.90 1symA6 GLU 58 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 1symA6 GLU 58 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 1symA6 THR 59 H 0.11 0.49 0.04 -0.55 8.28 8.37 1symA6 THR 59 HA 0.04 0.05 0.39 -0.75 4.39 4.11 1symA6 THR 59 HB 0.08 -0.01 0.01 -0.04 4.32 4.36 1symA6 THR 59 HG23 0.01 -0.02 0.01 -0.04 1.22 1.18 1symA6 LEU 60 H 0.11 0.53 -0.35 -0.55 8.37 8.11 1symA6 LEU 60 HA 0.01 -0.10 0.37 -0.75 4.35 3.88 1symA6 LEU 60 HB2 0.08 0.09 0.13 -0.04 1.64 1.90 1symA6 LEU 60 HB3 0.04 0.02 -0.01 -0.04 1.64 1.65 1symA6 LEU 60 HG 0.13 0.00 -0.01 -0.04 1.64 1.72 1symA6 LEU 60 HD13 0.12 -0.01 -0.15 -0.04 0.93 0.85 1symA6 LEU 60 HD23 0.01 -0.06 0.06 -0.04 0.89 0.85 1symA6 ASP 61 H 0.03 0.58 -0.19 -0.55 8.40 8.27 1symA6 ASP 61 HA 0.00 0.03 0.45 -0.75 4.63 4.36 1symA6 ASP 61 HB2 0.01 0.08 0.14 -0.04 2.71 2.91 1symA6 ASP 61 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1symA6 GLU 62 H 0.02 0.16 -0.89 -0.55 8.60 7.34 1symA6 GLU 62 HA 0.01 0.02 0.43 -0.75 4.29 4.00 1symA6 GLU 62 HB2 0.02 0.03 0.01 -0.04 2.09 2.11 1symA6 GLU 62 HB3 0.01 0.13 0.21 -0.04 1.99 2.30 1symA6 GLU 62 HG2 0.00 -0.03 -0.19 -0.04 2.34 2.08 1symA6 GLU 62 HG3 0.01 0.00 0.07 -0.04 2.34 2.37 1symA6 ASP 63 H -0.00 0.21 -0.25 -0.55 8.40 7.81 1symA6 ASP 63 HA -0.01 0.20 0.66 -0.75 4.63 4.74 1symA6 ASP 63 HB2 -0.01 0.10 -0.23 -0.04 2.71 2.53 1symA6 ASP 63 HB3 -0.01 -0.15 -0.04 -0.04 2.70 2.45 1symA6 GLY 64 H -0.01 0.16 0.13 -0.55 8.43 8.16 1symA6 GLY 64 HA2 -0.02 0.03 0.35 -0.51 4.01 3.86 1symA6 GLY 64 HA3 -0.02 0.21 0.62 -0.51 4.01 4.32 1symA6 ASP 65 H -0.02 0.16 -0.78 -0.55 8.40 7.21 1symA6 ASP 65 HA -0.03 0.09 0.98 -0.75 4.63 4.91 1symA6 ASP 65 HB2 -0.02 0.07 -0.06 -0.04 2.71 2.66 1symA6 ASP 65 HB3 -0.02 0.03 0.17 -0.04 2.70 2.84 1symA6 GLY 66 H -0.04 -0.09 0.09 -0.55 8.43 7.84 1symA6 GLY 66 HA2 -0.03 0.27 0.75 -0.51 4.01 4.50 1symA6 GLY 66 HA3 -0.04 0.03 0.25 -0.51 4.01 3.75 1symA6 GLU 67 H -0.03 0.23 0.14 -0.55 8.60 8.39 1symA6 GLU 67 HA -0.04 0.40 1.10 -0.75 4.29 5.00 1symA6 GLU 67 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.16 1symA6 GLU 67 HB3 -0.00 0.04 0.07 -0.04 1.99 2.05 1symA6 GLU 67 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 1symA6 GLU 67 HG3 -0.02 -0.03 -0.42 -0.04 2.34 1.83 1symA6 CYS 68 H -0.05 0.23 -0.18 -0.55 8.50 7.95 1symA6 CYS 68 HA -0.08 0.22 0.84 -0.75 4.58 4.81 1symA6 CYS 68 HB2 -0.05 -0.06 -0.08 -0.04 2.97 2.75 1symA6 CYS 68 HB3 -0.05 -0.06 0.02 -0.04 2.97 2.85 1symA6 ASP 69 H -0.09 0.05 0.13 -0.55 8.40 7.95 1symA6 ASP 69 HA -0.14 0.37 0.82 -0.75 4.63 4.92 1symA6 ASP 69 HB2 -0.32 -0.14 0.12 -0.04 2.71 2.32 1symA6 ASP 69 HB3 -0.75 -0.05 0.24 -0.04 2.70 2.11 1symA6 PHE 70 H -1.17 0.24 0.19 -0.55 8.34 7.04 1symA6 PHE 70 HA 0.04 0.20 0.61 -0.75 4.62 4.71 1symA6 PHE 70 HB2 -0.42 0.06 0.01 -0.04 3.15 2.75 1symA6 PHE 70 HB3 -1.13 0.09 0.04 -0.04 3.06 2.02 1symA6 PHE 70 HD2 -0.29 0.09 0.01 -0.04 7.28 7.05 1symA6 PHE 70 HE2 0.12 0.07 0.06 -0.04 7.38 7.59 1symA6 PHE 70 HZ 0.05 0.06 0.05 -0.04 7.32 7.44 1symA6 GLN 71 H -0.76 0.12 0.06 -0.55 8.47 7.34 1symA6 GLN 71 HA 0.05 0.18 0.56 -0.75 4.36 4.40 1symA6 GLN 71 HB2 -0.05 0.06 -0.03 -0.04 2.15 2.08 1symA6 GLN 71 HB3 0.05 0.09 0.09 -0.04 2.02 2.20 1symA6 GLN 71 HG2 -0.50 -0.06 0.11 -0.04 2.40 1.91 1symA6 GLN 71 HG3 -0.43 -0.03 0.06 -0.04 2.39 1.95 1symA6 GLN 71 HE21 0.12 0.06 0.01 -0.04 6.97 7.12 1symA6 GLN 71 HE22 0.07 -0.02 0.03 -0.04 7.69 7.73 1symA6 GLU 72 H -0.12 -0.02 -0.57 -0.55 8.60 7.34 1symA6 GLU 72 HA 0.02 0.20 0.51 -0.75 4.29 4.25 1symA6 GLU 72 HB2 -0.08 -0.19 0.11 -0.04 2.09 1.88 1symA6 GLU 72 HB3 -0.15 0.10 -0.04 -0.04 1.99 1.86 1symA6 GLU 72 HG2 -0.07 0.04 -0.06 -0.04 2.34 2.22 1symA6 GLU 72 HG3 -0.12 -0.01 0.04 -0.04 2.34 2.21 1symA6 PHE 73 H 0.21 0.31 -0.20 -0.55 8.34 8.11 1symA6 PHE 73 HA 0.03 0.07 0.40 -0.75 4.62 4.36 1symA6 PHE 73 HB2 0.04 -0.03 0.06 -0.04 3.15 3.17 1symA6 PHE 73 HB3 0.23 0.14 0.11 -0.04 3.06 3.50 1symA6 PHE 73 HD2 0.30 -0.01 -0.00 -0.04 7.28 7.53 1symA6 PHE 73 HE2 0.19 0.05 -0.09 -0.04 7.38 7.48 1symA6 PHE 73 HZ 0.15 0.05 -0.07 -0.04 7.32 7.41 1symA6 MET 74 H 0.00 0.20 -0.50 -0.55 8.47 7.62 1symA6 MET 74 HA -0.59 0.12 0.46 -0.75 4.52 3.75 1symA6 MET 74 HB2 -0.01 0.15 0.20 -0.04 2.15 2.45 1symA6 MET 74 HB3 -0.06 0.01 -0.06 -0.04 2.03 1.88 1symA6 MET 74 HG2 -0.24 0.00 -0.03 -0.04 2.63 2.32 1symA6 MET 74 HG3 0.05 0.05 -0.04 -0.04 2.56 2.58 1symA6 MET 74 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.97 1symA6 ALA 75 H -0.00 0.43 -0.24 -0.55 8.40 8.04 1symA6 ALA 75 HA -0.02 0.06 0.44 -0.75 4.34 4.06 1symA6 ALA 75 HB3 0.05 0.05 0.11 -0.04 1.41 1.58 1symA6 PHE 76 H 0.15 0.22 -0.70 -0.55 8.34 7.45 1symA6 PHE 76 HA -0.03 0.06 0.55 -0.75 4.62 4.44 1symA6 PHE 76 HB2 0.02 0.23 0.20 -0.04 3.15 3.56 1symA6 PHE 76 HB3 0.03 -0.00 -0.06 -0.04 3.06 2.99 1symA6 PHE 76 HD2 0.01 0.02 -0.07 -0.04 7.28 7.20 1symA6 PHE 76 HE2 0.00 0.06 0.03 -0.04 7.38 7.43 1symA6 PHE 76 HZ -0.00 0.05 -0.01 -0.04 7.32 7.32 1symA6 VAL 77 H -0.07 0.44 -0.18 -0.55 8.24 7.88 1symA6 VAL 77 HA 0.01 0.02 0.45 -0.75 4.13 3.85 1symA6 VAL 77 HB -0.21 0.11 0.12 -0.04 2.12 2.09 1symA6 VAL 77 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.92 1symA6 VAL 77 HG23 -0.18 0.01 0.02 -0.04 0.95 0.76 1symA6 SER 78 H -0.09 0.28 -0.47 -0.55 8.46 7.65 1symA6 SER 78 HA -0.13 0.09 0.42 -0.75 4.49 4.12 1symA6 SER 78 HB2 -0.07 0.08 0.05 -0.04 3.95 3.97 1symA6 SER 78 HB3 -0.08 -0.01 -0.03 -0.04 3.93 3.77 1symA6 MET 79 H -0.13 0.25 -0.47 -0.55 8.47 7.58 1symA6 MET 79 HA -0.13 0.07 0.42 -0.75 4.52 4.13 1symA6 MET 79 HB2 -0.27 0.01 0.06 -0.04 2.15 1.90 1symA6 MET 79 HB3 -0.20 -0.06 0.06 -0.04 2.03 1.79 1symA6 MET 79 HG2 -0.15 0.01 0.13 -0.04 2.63 2.58 1symA6 MET 79 HG3 -0.23 -0.00 0.36 -0.04 2.56 2.64 1symA6 MET 79 HE3 -0.13 -0.02 0.01 -0.04 2.10 1.92 1symA6 VAL 80 H -0.14 0.40 -0.11 -0.55 8.24 7.84 1symA6 VAL 80 HA -0.11 0.01 0.45 -0.75 4.13 3.73 1symA6 VAL 80 HB -0.06 0.04 -0.04 -0.04 2.12 2.02 1symA6 VAL 80 HG13 -0.07 0.00 0.01 -0.04 0.97 0.86 1symA6 VAL 80 HG23 -0.03 0.01 0.07 -0.04 0.95 0.96 1symA6 THR 81 H -0.14 0.46 -0.22 -0.55 8.28 7.83 1symA6 THR 81 HA -0.16 0.07 0.35 -0.75 4.39 3.89 1symA6 THR 81 HB -0.22 -0.00 0.04 -0.04 4.32 4.09 1symA6 THR 81 HG23 -0.11 -0.01 0.07 -0.04 1.22 1.12 1symA6 THR 82 H -0.27 0.07 -1.11 -0.55 8.28 6.42 1symA6 THR 82 HA -1.13 0.14 0.83 -0.75 4.39 3.48 1symA6 THR 82 HB -0.07 -0.13 0.11 -0.04 4.32 4.20 1symA6 THR 82 HG23 -0.27 -0.08 -0.13 -0.04 1.22 0.71 1symA6 ALA 83 H -0.17 0.23 -0.16 -0.55 8.40 7.76 1symA6 ALA 83 HA -0.01 0.09 0.71 -0.75 4.34 4.37 1symA6 ALA 83 HB3 -0.07 -0.03 0.23 -0.04 1.41 1.50 1symA6 CYS 84 H 0.11 0.55 -0.51 -0.55 8.50 8.11 1symA6 CYS 84 HA 0.03 -0.11 0.96 -0.75 4.58 4.70 1symA6 CYS 84 HB2 0.30 0.17 -0.19 -0.04 2.97 3.21 1symA6 CYS 84 HB3 0.06 0.00 0.12 -0.04 2.97 3.11 1symA6 HIS 85 H 0.13 0.09 0.09 -0.55 8.41 8.18 1symA6 HIS 85 HA 0.04 0.11 0.79 -0.75 4.63 4.82 1symA6 HIS 85 HB2 0.01 -0.00 -0.05 -0.04 3.26 3.17 1symA6 HIS 85 HB3 0.01 0.04 0.00 -0.04 3.20 3.21 1symA6 HIS 85 HD2 0.00 0.03 -0.02 -0.04 6.97 6.94 1symA6 HIS 85 HE1 0.01 0.01 0.05 -0.04 7.75 7.78 1symA6 GLU 86 H -0.25 0.09 0.14 -0.55 8.60 8.03 1symA6 GLU 86 HA -0.13 -0.03 0.36 -0.75 4.29 3.74 1symA6 GLU 86 HB2 -0.12 0.11 -0.28 -0.04 2.09 1.76 1symA6 GLU 86 HB3 -0.07 -0.01 0.16 -0.04 1.99 2.03 1symA6 GLU 86 HG2 -0.16 0.02 0.02 -0.04 2.34 2.18 1symA6 GLU 86 HG3 -0.40 -0.03 0.07 -0.04 2.34 1.95 1symA6 PHE 87 H 0.07 -0.01 -0.07 -0.55 8.34 7.78 1symA6 PHE 87 HA -0.63 0.03 0.24 -0.75 4.62 3.50 1symA6 PHE 87 HB2 -0.23 -0.07 -0.23 -0.04 3.15 2.58 1symA6 PHE 87 HB3 -0.26 0.09 -0.02 -0.04 3.06 2.83 1symA6 PHE 87 HD2 -0.31 0.01 0.01 -0.04 7.28 6.95 1symA6 PHE 87 HE2 -0.11 0.01 0.03 -0.04 7.38 7.26 1symA6 PHE 87 HZ -0.04 -0.02 0.02 -0.04 7.32 7.25 1symA6 PHE 88 H -1.16 0.11 0.06 -0.55 8.34 6.80 1symA6 PHE 88 HA 0.12 0.12 0.74 -0.75 4.62 4.86 1symA6 PHE 88 HB2 0.32 0.01 0.11 -0.04 3.15 3.56 1symA6 PHE 88 HB3 0.01 0.02 0.02 -0.04 3.06 3.07 1symA6 PHE 88 HD2 -0.19 0.01 -0.17 -0.04 7.28 6.88 1symA6 PHE 88 HE2 -0.33 0.01 0.05 -0.04 7.38 7.06 1symA6 PHE 88 HZ -0.34 -0.04 0.05 -0.04 7.32 6.95 1symA6 GLU 89 H 0.34 0.11 -0.01 -0.55 8.60 8.48 1symA6 GLU 89 HA 0.19 0.17 0.75 -0.75 4.29 4.64 1symA6 GLU 89 HB2 0.21 -0.04 -0.16 -0.04 2.09 2.06 1symA6 GLU 89 HB3 0.17 -0.01 0.09 -0.04 1.99 2.21 1symA6 GLU 89 HG2 0.16 0.14 0.16 -0.04 2.34 2.76 1symA6 GLU 89 HG3 0.15 -0.05 -0.01 -0.04 2.34 2.38 1symA6 HIS 90 H 0.23 0.20 0.01 -0.55 8.41 8.30 1symA6 HIS 90 HA 0.18 0.17 0.69 -0.75 4.63 4.91 1symA6 HIS 90 HB2 0.07 -0.04 -0.21 -0.04 3.26 3.05 1symA6 HIS 90 HB3 0.06 0.02 0.20 -0.04 3.20 3.44 1symA6 HIS 90 HD2 0.11 0.11 0.12 -0.04 6.97 7.26 1symA6 HIS 90 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 1symA6 GLU 91 H 0.11 0.07 -0.07 -0.55 8.60 8.17 1symA6 GLU 91 HA 0.01 0.07 0.19 -0.75 4.29 3.80 1symA6 GLU 91 HB2 -0.14 -0.03 -0.41 -0.04 2.09 1.47 1symA6 GLU 91 HB3 -0.05 0.13 0.25 -0.04 1.99 2.28 1symA6 GLU 91 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.31 1symA6 GLU 91 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.28