============================================================================= 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. PHE 13 1.000 -4.145 5.416 7.282 -99.200 -91.000 TRP 23 1.040 2.333 -8.899 0.519 -99.200 -91.000 TRP6 23 1.020 0.669 -8.212 -1.007 -99.200 -91.000 TYR 29 0.840 5.536 0.159 5.206 -99.200 -91.000 TYR 30 0.840 5.048 -3.943 -2.194 -99.200 -91.000 HIS 37 0.900 -10.901 1.366 10.882 -99.200 -91.000 TYR 44 0.840 -7.865 1.596 8.966 -99.200 -91.000 TYR 48 0.840 -1.500 -4.457 -1.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2digA6 GLY 1 HA2 -0.00 -0.04 0.17 -0.51 4.01 3.63 2digA6 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 2digA6 SER 2 H -0.00 0.17 0.06 -0.55 8.46 8.15 2digA6 SER 2 HA -0.00 0.09 0.59 -0.75 4.49 4.41 2digA6 SER 2 HB2 -0.00 -0.04 0.00 -0.04 3.95 3.87 2digA6 SER 2 HB3 -0.00 -0.03 -0.00 -0.04 3.93 3.85 2digA6 SER 3 H -0.00 0.24 0.06 -0.55 8.46 8.21 2digA6 SER 3 HA -0.00 0.06 0.54 -0.75 4.49 4.33 2digA6 SER 3 HB2 -0.00 0.08 -0.30 -0.04 3.95 3.69 2digA6 SER 3 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.87 2digA6 GLY 4 H -0.00 0.28 0.18 -0.55 8.43 8.34 2digA6 GLY 4 HA2 -0.00 0.08 0.35 -0.51 4.01 3.93 2digA6 GLY 4 HA3 -0.00 0.07 0.41 -0.51 4.01 3.98 2digA6 SER 5 H -0.00 0.23 0.11 -0.55 8.46 8.26 2digA6 SER 5 HA -0.00 0.14 0.81 -0.75 4.49 4.69 2digA6 SER 5 HB2 -0.00 -0.00 -0.18 -0.04 3.95 3.72 2digA6 SER 5 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 2digA6 SER 6 H -0.01 0.23 0.09 -0.55 8.46 8.23 2digA6 SER 6 HA -0.01 0.13 0.97 -0.75 4.49 4.83 2digA6 SER 6 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 2digA6 SER 6 HB3 -0.01 0.11 -0.05 -0.04 3.93 3.95 2digA6 GLY 7 H -0.01 0.12 0.04 -0.55 8.43 8.03 2digA6 GLY 7 HA2 -0.01 0.20 0.76 -0.51 4.01 4.45 2digA6 GLY 7 HA3 -0.01 -0.06 0.37 -0.51 4.01 3.81 2digA6 MET 8 H -0.01 0.05 0.10 -0.55 8.47 8.07 2digA6 MET 8 HA -0.01 0.10 0.34 -0.75 4.52 4.19 2digA6 MET 8 HB2 -0.01 0.09 -0.02 -0.04 2.15 2.17 2digA6 MET 8 HB3 -0.01 -0.02 0.10 -0.04 2.03 2.07 2digA6 MET 8 HG2 -0.00 -0.10 0.04 -0.04 2.63 2.53 2digA6 MET 8 HG3 -0.01 0.02 -0.29 -0.04 2.56 2.24 2digA6 MET 8 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 2digA6 PRO 9 HA -0.03 0.07 0.37 -0.51 4.44 4.33 2digA6 PRO 9 HB2 -0.07 -0.04 -0.02 -0.04 2.28 2.11 2digA6 PRO 9 HB3 -0.05 0.07 0.04 -0.04 2.02 2.04 2digA6 PRO 9 HG2 -0.03 0.02 0.08 -0.04 2.03 2.06 2digA6 PRO 9 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 2digA6 PRO 9 HD2 -0.02 0.05 0.14 -0.04 3.68 3.82 2digA6 PRO 9 HD3 -0.02 0.17 0.14 -0.04 3.65 3.90 2digA6 SER 10 H -0.02 0.27 0.19 -0.55 8.46 8.35 2digA6 SER 10 HA -0.00 0.03 0.26 -0.75 4.49 4.02 2digA6 SER 10 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 2digA6 SER 10 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.92 2digA6 ARG 11 H -0.04 0.11 -0.34 -0.55 8.46 7.65 2digA6 ARG 11 HA -0.06 0.11 0.49 -0.75 4.34 4.14 2digA6 ARG 11 HB2 0.01 0.10 -0.28 -0.04 1.90 1.70 2digA6 ARG 11 HB3 0.02 -0.02 -0.17 -0.04 1.80 1.59 2digA6 ARG 11 HG2 0.10 -0.19 -0.16 -0.04 1.67 1.38 2digA6 ARG 11 HG3 -0.07 -0.01 0.03 -0.04 1.67 1.59 2digA6 ARG 11 HD2 0.12 0.10 -0.05 -0.04 3.22 3.36 2digA6 ARG 11 HD3 0.12 -0.06 -0.10 -0.04 3.22 3.13 2digA6 LYS 12 H -0.19 0.20 0.03 -0.55 8.42 7.90 2digA6 LYS 12 HA -0.37 0.03 0.28 -0.75 4.32 3.52 2digA6 LYS 12 HB2 -0.43 -0.02 0.13 -0.04 1.87 1.52 2digA6 LYS 12 HB3 -1.46 0.03 -0.03 -0.04 1.79 0.29 2digA6 LYS 12 HG2 -0.87 -0.00 0.04 -0.04 1.46 0.59 2digA6 LYS 12 HG3 -0.37 -0.02 0.06 -0.04 1.46 1.09 2digA6 LYS 12 HD2 -0.25 -0.05 0.03 -0.04 1.69 1.37 2digA6 LYS 12 HD3 -0.68 0.07 0.00 -0.04 1.68 1.03 2digA6 LYS 12 HE2 0.02 0.19 0.09 -0.04 2.99 3.25 2digA6 LYS 12 HE3 -0.15 -0.07 0.05 -0.04 2.99 2.78 2digA6 PHE 13 H -0.18 -0.00 -0.75 -0.55 8.34 6.86 2digA6 PHE 13 HA -0.03 0.13 0.85 -0.75 4.62 4.81 2digA6 PHE 13 HB2 -0.05 -0.04 -0.09 -0.04 3.15 2.93 2digA6 PHE 13 HB3 -0.05 0.03 -0.09 -0.04 3.06 2.91 2digA6 PHE 13 HD2 -0.46 -0.02 -0.13 -0.04 7.28 6.64 2digA6 PHE 13 HE2 -0.29 -0.02 -0.08 -0.04 7.38 6.95 2digA6 PHE 13 HZ -0.14 0.39 -0.21 -0.04 7.32 7.33 2digA6 ALA 14 H 0.11 0.12 0.06 -0.55 8.40 8.14 2digA6 ALA 14 HA 0.07 0.08 0.46 -0.75 4.34 4.20 2digA6 ALA 14 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 2digA6 ASP 15 H 0.06 0.11 0.09 -0.55 8.40 8.12 2digA6 ASP 15 HA 0.08 0.04 0.27 -0.75 4.63 4.27 2digA6 ASP 15 HB2 0.04 0.16 0.01 -0.04 2.71 2.88 2digA6 ASP 15 HB3 0.06 -0.03 0.05 -0.04 2.70 2.73 2digA6 GLY 16 H 0.05 0.32 0.31 -0.55 8.43 8.57 2digA6 GLY 16 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 2digA6 GLY 16 HA3 0.03 0.13 0.85 -0.51 4.01 4.52 2digA6 GLU 17 H 0.05 0.36 -0.31 -0.55 8.60 8.15 2digA6 GLU 17 HA 0.03 0.03 0.36 -0.75 4.29 3.95 2digA6 GLU 17 HB2 0.07 0.00 0.06 -0.04 2.09 2.18 2digA6 GLU 17 HB3 0.08 -0.02 -0.04 -0.04 1.99 1.96 2digA6 GLU 17 HG2 0.04 0.01 0.04 -0.04 2.34 2.38 2digA6 GLU 17 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 2digA6 VAL 18 H 0.01 0.11 0.17 -0.55 8.24 7.98 2digA6 VAL 18 HA -0.02 0.20 0.89 -0.75 4.13 4.44 2digA6 VAL 18 HB 0.00 -0.05 0.22 -0.04 2.12 2.25 2digA6 VAL 18 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.79 2digA6 VAL 18 HG23 0.00 0.00 0.01 -0.04 0.95 0.93 2digA6 VAL 19 H -0.07 0.52 0.32 -0.55 8.24 8.46 2digA6 VAL 19 HA -0.03 0.16 0.92 -0.75 4.13 4.42 2digA6 VAL 19 HB -0.20 0.01 -0.02 -0.04 2.12 1.87 2digA6 VAL 19 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.63 2digA6 VAL 19 HG23 -0.34 0.01 -0.24 -0.04 0.95 0.35 2digA6 ARG 20 H -0.06 0.35 0.19 -0.55 8.46 8.39 2digA6 ARG 20 HA 0.02 0.32 1.09 -0.75 4.34 5.01 2digA6 ARG 20 HB2 0.02 0.15 0.17 -0.04 1.90 2.20 2digA6 ARG 20 HB3 0.11 -0.06 -0.13 -0.04 1.80 1.68 2digA6 ARG 20 HG2 0.02 -0.01 -0.32 -0.04 1.67 1.32 2digA6 ARG 20 HG3 -0.00 0.00 -0.04 -0.04 1.67 1.59 2digA6 ARG 20 HD2 -0.02 0.04 -0.09 -0.04 3.22 3.11 2digA6 ARG 20 HD3 0.04 -0.01 -0.21 -0.04 3.22 2.99 2digA6 GLY 21 H 0.03 0.39 0.27 -0.55 8.43 8.58 2digA6 GLY 21 HA2 0.02 0.30 1.01 -0.51 4.01 4.84 2digA6 GLY 21 HA3 -0.01 -0.02 0.20 -0.51 4.01 3.67 2digA6 ARG 22 H -0.16 0.51 0.18 -0.55 8.46 8.44 2digA6 ARG 22 HA -0.59 0.16 0.57 -0.75 4.34 3.73 2digA6 ARG 22 HB2 -1.16 0.06 0.07 -0.04 1.90 0.84 2digA6 ARG 22 HB3 -0.30 -0.06 0.16 -0.04 1.80 1.55 2digA6 ARG 22 HG2 -0.28 0.27 -0.05 -0.04 1.67 1.57 2digA6 ARG 22 HG3 -0.97 -0.09 -0.39 -0.04 1.67 0.18 2digA6 ARG 22 HD2 -0.18 0.01 -0.05 -0.04 3.22 2.96 2digA6 ARG 22 HD3 -0.12 -0.02 -0.05 -0.04 3.22 2.99 2digA6 TRP 23 H 0.17 0.41 0.35 -0.55 7.97 8.35 2digA6 TRP 23 HA 0.07 0.02 0.33 -0.75 4.62 4.29 2digA6 TRP 23 HB2 0.24 0.09 0.20 -0.04 3.23 3.72 2digA6 TRP 23 HB3 0.04 -0.19 0.21 -0.04 3.23 3.24 2digA6 TRP 23 HD1 -0.01 -0.23 0.01 -0.04 7.22 6.96 2digA6 TRP 23 HE1 -0.07 0.04 -0.04 -0.04 10.20 10.09 2digA6 TRP 23 HE3 -0.16 0.05 -0.01 -0.04 7.59 7.43 2digA6 TRP 23 HZ2 -0.18 0.02 -0.04 -0.04 7.44 7.20 2digA6 TRP 23 HZ3 -2.69 -0.03 -0.05 -0.04 7.13 4.32 2digA6 TRP 23 HH2 -0.45 -0.04 -0.05 -0.04 7.19 6.61 2digA6 PRO 24 HA -0.12 0.16 0.44 -0.51 4.44 4.42 2digA6 PRO 24 HB2 -0.22 0.02 0.12 -0.04 2.28 2.16 2digA6 PRO 24 HB3 -0.23 0.07 0.16 -0.04 2.02 1.98 2digA6 PRO 24 HG2 -0.80 0.01 -0.01 -0.04 2.03 1.20 2digA6 PRO 24 HG3 -0.62 -0.01 0.05 -0.04 2.03 1.42 2digA6 PRO 24 HD2 -2.41 0.02 0.19 -0.04 3.68 1.44 2digA6 PRO 24 HD3 -0.63 0.15 0.10 -0.04 3.65 3.24 2digA6 GLY 25 H 0.23 -0.15 -0.77 -0.55 8.43 7.19 2digA6 GLY 25 HA2 0.10 0.23 0.89 -0.51 4.01 4.72 2digA6 GLY 25 HA3 0.31 -0.04 0.21 -0.51 4.01 3.99 2digA6 SER 26 H 0.44 -0.04 -0.02 -0.55 8.46 8.29 2digA6 SER 26 HA 0.09 0.23 0.93 -0.75 4.49 4.98 2digA6 SER 26 HB2 0.09 0.01 -0.06 -0.04 3.95 3.95 2digA6 SER 26 HB3 0.14 -0.02 0.05 -0.04 3.93 4.06 2digA6 SER 27 H 0.03 0.15 0.08 -0.55 8.46 8.18 2digA6 SER 27 HA -0.04 0.23 0.55 -0.75 4.49 4.48 2digA6 SER 27 HB2 0.03 -0.02 0.11 -0.04 3.95 4.02 2digA6 SER 27 HB3 0.04 0.03 0.17 -0.04 3.93 4.12 2digA6 LEU 28 H -0.05 0.09 -0.82 -0.55 8.37 7.04 2digA6 LEU 28 HA 0.00 0.21 0.91 -0.75 4.35 4.72 2digA6 LEU 28 HB2 -0.25 -0.06 -0.03 -0.04 1.64 1.26 2digA6 LEU 28 HB3 -0.31 0.08 -0.02 -0.04 1.64 1.36 2digA6 LEU 28 HG -0.01 -0.12 -0.28 -0.04 1.64 1.19 2digA6 LEU 28 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.90 2digA6 LEU 28 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 2digA6 TYR 29 H 0.10 0.16 0.12 -0.55 8.29 8.12 2digA6 TYR 29 HA -0.13 0.33 0.78 -0.75 4.56 4.79 2digA6 TYR 29 HB2 -0.09 -0.03 0.02 -0.04 3.06 2.92 2digA6 TYR 29 HB3 -0.06 0.01 -0.25 -0.04 2.98 2.65 2digA6 TYR 29 HD2 -0.06 0.01 -0.19 -0.04 7.15 6.87 2digA6 TYR 29 HE2 -0.02 0.10 -0.09 -0.04 6.85 6.80 2digA6 TYR 30 H 0.15 0.53 0.30 -0.55 8.29 8.72 2digA6 TYR 30 HA 0.11 0.20 0.94 -0.75 4.56 5.05 2digA6 TYR 30 HB2 0.46 0.01 0.00 -0.04 3.06 3.49 2digA6 TYR 30 HB3 0.18 -0.04 0.10 -0.04 2.98 3.17 2digA6 TYR 30 HD2 0.23 0.02 -0.01 -0.04 7.15 7.35 2digA6 TYR 30 HE2 -0.14 -0.02 -0.04 -0.04 6.85 6.60 2digA6 GLU 31 H 0.21 0.10 0.15 -0.55 8.60 8.52 2digA6 GLU 31 HA 0.03 0.20 0.55 -0.75 4.29 4.31 2digA6 GLU 31 HB2 0.06 -0.00 0.13 -0.04 2.09 2.24 2digA6 GLU 31 HB3 0.06 -0.08 0.23 -0.04 1.99 2.16 2digA6 GLU 31 HG2 0.01 -0.01 -0.17 -0.04 2.34 2.13 2digA6 GLU 31 HG3 0.01 0.09 -0.05 -0.04 2.34 2.35 2digA6 VAL 32 H -0.07 0.83 0.57 -0.55 8.24 9.01 2digA6 VAL 32 HA -0.22 0.17 0.97 -0.75 4.13 4.30 2digA6 VAL 32 HB -0.46 -0.03 -0.12 -0.04 2.12 1.46 2digA6 VAL 32 HG13 -1.31 -0.05 -0.38 -0.04 0.97 -0.81 2digA6 VAL 32 HG23 -0.19 -0.01 -0.17 -0.04 0.95 0.54 2digA6 GLU 33 H -0.11 0.47 0.29 -0.55 8.60 8.70 2digA6 GLU 33 HA -0.04 0.28 1.01 -0.75 4.29 4.78 2digA6 GLU 33 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 2digA6 GLU 33 HB3 -0.02 0.00 0.12 -0.04 1.99 2.05 2digA6 GLU 33 HG2 0.01 -0.08 -0.36 -0.04 2.34 1.86 2digA6 GLU 33 HG3 0.00 0.00 -0.08 -0.04 2.34 2.22 2digA6 ILE 34 H -0.00 0.61 0.10 -0.55 8.25 8.41 2digA6 ILE 34 HA 0.02 0.08 0.61 -0.75 4.18 4.13 2digA6 ILE 34 HB 0.07 -0.09 0.21 -0.04 1.89 2.04 2digA6 ILE 34 HG12 -0.04 0.10 -0.07 -0.04 1.49 1.44 2digA6 ILE 34 HG13 0.08 -0.03 -0.16 -0.04 1.21 1.06 2digA6 ILE 34 HG23 0.19 0.02 -0.37 -0.04 0.93 0.72 2digA6 ILE 34 HD13 -0.12 -0.01 -0.21 -0.04 0.88 0.50 2digA6 LEU 35 H 0.05 0.48 0.34 -0.55 8.37 8.70 2digA6 LEU 35 HA 0.03 0.13 0.83 -0.75 4.35 4.59 2digA6 LEU 35 HB2 0.03 0.06 0.20 -0.04 1.64 1.89 2digA6 LEU 35 HB3 0.02 -0.06 0.02 -0.04 1.64 1.59 2digA6 LEU 35 HG 0.02 0.06 0.05 -0.04 1.64 1.73 2digA6 LEU 35 HD13 0.03 -0.02 -0.28 -0.04 0.93 0.61 2digA6 LEU 35 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.68 2digA6 SER 36 H 0.06 0.28 0.30 -0.55 8.46 8.55 2digA6 SER 36 HA 0.05 0.15 0.56 -0.75 4.49 4.49 2digA6 SER 36 HB2 0.01 0.05 -0.26 -0.04 3.95 3.71 2digA6 SER 36 HB3 -0.01 -0.02 -0.00 -0.04 3.93 3.86 2digA6 HIS 37 H -0.01 0.27 0.21 -0.55 8.41 8.34 2digA6 HIS 37 HA -0.40 0.13 0.66 -0.75 4.63 4.26 2digA6 HIS 37 HB2 -0.47 0.10 -0.17 -0.04 3.26 2.68 2digA6 HIS 37 HB3 -0.18 0.00 -0.07 -0.04 3.20 2.91 2digA6 HIS 37 HD2 -0.10 -0.03 -0.14 -0.04 6.97 6.65 2digA6 HIS 37 HE1 0.00 -0.07 0.06 -0.04 7.75 7.69 2digA6 ASP 38 H -1.16 0.20 0.02 -0.55 8.40 6.91 2digA6 ASP 38 HA -0.35 0.25 0.89 -0.75 4.63 4.67 2digA6 ASP 38 HB2 -0.25 -0.14 -0.00 -0.04 2.71 2.27 2digA6 ASP 38 HB3 -0.19 -0.23 0.14 -0.04 2.70 2.37 2digA6 SER 39 H -0.19 0.05 0.21 -0.55 8.46 7.98 2digA6 SER 39 HA -0.12 0.29 0.95 -0.75 4.49 4.86 2digA6 SER 39 HB2 -0.06 0.08 -0.00 -0.04 3.95 3.93 2digA6 SER 39 HB3 -0.07 -0.05 0.12 -0.04 3.93 3.89 2digA6 THR 40 H -0.09 -0.04 0.19 -0.55 8.28 7.80 2digA6 THR 40 HA -0.03 0.19 0.48 -0.75 4.39 4.28 2digA6 THR 40 HB -0.05 -0.11 0.17 -0.04 4.32 4.29 2digA6 THR 40 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 2digA6 SER 41 H -0.07 -0.01 0.00 -0.55 8.46 7.84 2digA6 SER 41 HA -0.01 0.26 0.62 -0.75 4.49 4.61 2digA6 SER 41 HB2 -0.02 0.08 0.03 -0.04 3.95 4.00 2digA6 SER 41 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 2digA6 GLN 42 H -0.09 -0.14 -0.69 -0.55 8.47 7.00 2digA6 GLN 42 HA -0.11 0.25 0.06 -0.75 4.36 3.81 2digA6 GLN 42 HB2 0.09 0.10 -0.05 -0.04 2.15 2.25 2digA6 GLN 42 HB3 0.20 -0.06 0.16 -0.04 2.02 2.28 2digA6 GLN 42 HG2 0.01 0.09 -0.15 -0.04 2.40 2.30 2digA6 GLN 42 HG3 0.03 0.09 -0.40 -0.04 2.39 2.07 2digA6 GLN 42 HE21 0.07 0.03 0.11 -0.04 6.97 7.14 2digA6 GLN 42 HE22 0.08 -0.04 0.05 -0.04 7.69 7.74 2digA6 LEU 43 H -0.08 -0.06 -0.44 -0.55 8.37 7.24 2digA6 LEU 43 HA 0.13 0.17 0.59 -0.75 4.35 4.47 2digA6 LEU 43 HB2 -0.02 -0.11 -0.08 -0.04 1.64 1.39 2digA6 LEU 43 HB3 0.02 0.00 -0.25 -0.04 1.64 1.36 2digA6 LEU 43 HG 0.02 0.25 -0.28 -0.04 1.64 1.58 2digA6 LEU 43 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 2digA6 LEU 43 HD23 0.03 0.02 -0.25 -0.04 0.89 0.64 2digA6 TYR 44 H 0.37 0.61 -0.00 -0.55 8.29 8.71 2digA6 TYR 44 HA 0.13 0.06 0.66 -0.75 4.56 4.66 2digA6 TYR 44 HB2 0.03 0.32 0.17 -0.04 3.06 3.54 2digA6 TYR 44 HB3 0.02 -0.01 -0.06 -0.04 2.98 2.89 2digA6 TYR 44 HD2 0.15 0.05 -0.09 -0.04 7.15 7.22 2digA6 TYR 44 HE2 0.04 0.02 -0.03 -0.04 6.85 6.83 2digA6 THR 45 H 0.06 0.28 0.15 -0.55 8.28 8.22 2digA6 THR 45 HA 0.04 0.41 0.83 -0.75 4.39 4.92 2digA6 THR 45 HB 0.02 -0.15 0.18 -0.04 4.32 4.33 2digA6 THR 45 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 2digA6 VAL 46 H 0.03 0.45 0.32 -0.55 8.24 8.49 2digA6 VAL 46 HA -0.01 0.27 1.06 -0.75 4.13 4.70 2digA6 VAL 46 HB -0.16 0.01 -0.08 -0.04 2.12 1.84 2digA6 VAL 46 HG13 -0.06 -0.03 -0.35 -0.04 0.97 0.48 2digA6 VAL 46 HG23 -0.06 -0.01 -0.13 -0.04 0.95 0.71 2digA6 LYS 47 H -0.04 0.51 0.30 -0.55 8.42 8.63 2digA6 LYS 47 HA 0.14 0.39 1.08 -0.75 4.32 5.17 2digA6 LYS 47 HB2 0.04 -0.02 -0.11 -0.04 1.87 1.74 2digA6 LYS 47 HB3 0.03 -0.02 0.02 -0.04 1.79 1.78 2digA6 LYS 47 HG2 0.08 0.10 -0.19 -0.04 1.46 1.41 2digA6 LYS 47 HG3 0.09 -0.02 -0.33 -0.04 1.46 1.15 2digA6 LYS 47 HD2 0.04 -0.03 -0.13 -0.04 1.69 1.53 2digA6 LYS 47 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.57 2digA6 LYS 47 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.91 2digA6 LYS 47 HE3 0.05 0.05 -0.07 -0.04 2.99 2.97 2digA6 TYR 48 H 0.41 0.66 0.32 -0.55 8.29 9.13 2digA6 TYR 48 HA 0.10 0.24 0.81 -0.75 4.56 4.95 2digA6 TYR 48 HB2 0.19 -0.13 0.14 -0.04 3.06 3.22 2digA6 TYR 48 HB3 0.12 -0.03 0.09 -0.04 2.98 3.11 2digA6 TYR 48 HD2 0.18 0.16 -0.01 -0.04 7.15 7.44 2digA6 TYR 48 HE2 0.31 0.00 -0.10 -0.04 6.85 7.02 2digA6 LYS 49 H 0.13 0.27 0.21 -0.55 8.42 8.48 2digA6 LYS 49 HA 0.05 0.11 0.34 -0.75 4.32 4.07 2digA6 LYS 49 HB2 0.05 0.07 0.22 -0.04 1.87 2.17 2digA6 LYS 49 HB3 0.04 -0.14 0.17 -0.04 1.79 1.82 2digA6 LYS 49 HG2 0.02 0.04 -0.09 -0.04 1.46 1.39 2digA6 LYS 49 HG3 0.03 0.03 0.05 -0.04 1.46 1.53 2digA6 LYS 49 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 2digA6 LYS 49 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2digA6 LYS 49 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2digA6 LYS 49 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2digA6 ASP 50 H 0.06 0.05 -0.07 -0.55 8.40 7.89 2digA6 ASP 50 HA 0.02 0.04 0.32 -0.75 4.63 4.26 2digA6 ASP 50 HB2 -0.01 -0.00 0.08 -0.04 2.71 2.74 2digA6 ASP 50 HB3 0.05 -0.10 -0.02 -0.04 2.70 2.58 2digA6 GLY 51 H 0.13 0.05 -0.63 -0.55 8.43 7.43 2digA6 GLY 51 HA2 0.08 0.08 0.26 -0.51 4.01 3.92 2digA6 GLY 51 HA3 0.05 0.16 0.97 -0.51 4.01 4.69 2digA6 THR 52 H 0.20 0.01 0.13 -0.55 8.28 8.06 2digA6 THR 52 HA 0.08 0.22 0.91 -0.75 4.39 4.85 2digA6 THR 52 HB 0.20 -0.10 0.07 -0.04 4.32 4.46 2digA6 THR 52 HG23 0.02 0.00 -0.14 -0.04 1.22 1.07 2digA6 GLU 53 H 0.05 0.20 0.16 -0.55 8.60 8.46 2digA6 GLU 53 HA 0.10 0.42 1.10 -0.75 4.29 5.16 2digA6 GLU 53 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 2digA6 GLU 53 HB3 0.03 0.02 -0.06 -0.04 1.99 1.94 2digA6 GLU 53 HG2 0.05 0.03 -0.19 -0.04 2.34 2.19 2digA6 GLU 53 HG3 0.06 -0.04 -0.28 -0.04 2.34 2.04 2digA6 LEU 54 H 0.08 0.58 0.31 -0.55 8.37 8.78 2digA6 LEU 54 HA -0.09 0.19 0.89 -0.75 4.35 4.59 2digA6 LEU 54 HB2 -0.07 0.01 -0.07 -0.04 1.64 1.47 2digA6 LEU 54 HB3 -0.26 -0.01 0.08 -0.04 1.64 1.41 2digA6 LEU 54 HG -0.23 -0.06 -0.45 -0.04 1.64 0.86 2digA6 LEU 54 HD13 -1.61 -0.00 -0.08 -0.04 0.93 -0.80 2digA6 LEU 54 HD23 -0.33 0.07 -0.12 -0.04 0.89 0.47 2digA6 GLU 55 H -0.09 0.18 0.11 -0.55 8.60 8.26 2digA6 GLU 55 HA 0.01 0.30 0.81 -0.75 4.29 4.66 2digA6 GLU 55 HB2 -0.04 -0.01 0.08 -0.04 2.09 2.08 2digA6 GLU 55 HB3 -0.01 -0.03 -0.14 -0.04 1.99 1.77 2digA6 GLU 55 HG2 -0.01 0.03 -0.29 -0.04 2.34 2.04 2digA6 GLU 55 HG3 -0.01 0.01 -0.35 -0.04 2.34 1.95 2digA6 LEU 56 H 0.06 0.79 0.18 -0.55 8.37 8.87 2digA6 LEU 56 HA 0.01 0.14 0.98 -0.75 4.35 4.72 2digA6 LEU 56 HB2 -0.00 0.02 -0.00 -0.04 1.64 1.61 2digA6 LEU 56 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.56 2digA6 LEU 56 HG -0.01 -0.09 -0.42 -0.04 1.64 1.09 2digA6 LEU 56 HD13 0.02 -0.01 -0.23 -0.04 0.93 0.66 2digA6 LEU 56 HD23 -0.08 0.09 -0.17 -0.04 0.89 0.68 2digA6 LYS 57 H 0.05 0.16 0.17 -0.55 8.42 8.24 2digA6 LYS 57 HA 0.20 0.37 0.62 -0.75 4.32 4.76 2digA6 LYS 57 HB2 0.06 -0.05 0.19 -0.04 1.87 2.03 2digA6 LYS 57 HB3 0.10 -0.10 0.21 -0.04 1.79 1.96 2digA6 LYS 57 HG2 0.08 0.22 0.06 -0.04 1.46 1.78 2digA6 LYS 57 HG3 0.05 -0.01 0.09 -0.04 1.46 1.55 2digA6 LYS 57 HD2 0.04 0.03 0.04 -0.04 1.69 1.75 2digA6 LYS 57 HD3 0.05 -0.06 0.07 -0.04 1.68 1.70 2digA6 LYS 57 HE2 0.08 -0.10 0.08 -0.04 2.99 3.01 2digA6 LYS 57 HE3 0.08 0.18 0.06 -0.04 2.99 3.27 2digA6 GLU 58 H 0.25 0.28 0.28 -0.55 8.60 8.87 2digA6 GLU 58 HA -0.09 0.10 0.42 -0.75 4.29 3.96 2digA6 GLU 58 HB2 0.33 0.02 0.20 -0.04 2.09 2.59 2digA6 GLU 58 HB3 0.12 0.00 0.09 -0.04 1.99 2.16 2digA6 GLU 58 HG2 0.01 0.10 0.06 -0.04 2.34 2.47 2digA6 GLU 58 HG3 -0.07 -0.05 0.08 -0.04 2.34 2.25 2digA6 ASN 59 H 0.09 -0.04 -0.27 -0.55 8.53 7.76 2digA6 ASN 59 HA 0.07 0.21 0.56 -0.75 4.76 4.84 2digA6 ASN 59 HB2 0.06 -0.08 0.06 -0.04 2.88 2.87 2digA6 ASN 59 HB3 0.05 0.06 -0.01 -0.04 2.79 2.85 2digA6 ASN 59 HD21 0.04 0.00 0.01 -0.04 7.03 7.05 2digA6 ASN 59 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 2digA6 ASP 60 H 0.05 -0.05 -0.23 -0.55 8.40 7.62 2digA6 ASP 60 HA 0.05 0.06 0.36 -0.75 4.63 4.34 2digA6 ASP 60 HB2 0.01 0.03 0.01 -0.04 2.71 2.73 2digA6 ASP 60 HB3 -0.03 0.04 0.10 -0.04 2.70 2.77 2digA6 ILE 61 H 0.01 0.15 -0.86 -0.55 8.25 6.99 2digA6 ILE 61 HA -0.06 0.16 0.94 -0.75 4.18 4.46 2digA6 ILE 61 HB -0.50 0.04 -0.03 -0.04 1.89 1.35 2digA6 ILE 61 HG12 -0.18 -0.07 -0.22 -0.04 1.49 0.97 2digA6 ILE 61 HG13 -0.12 0.12 -0.28 -0.04 1.21 0.89 2digA6 ILE 61 HG23 -1.14 -0.02 -0.20 -0.04 0.93 -0.47 2digA6 ILE 61 HD13 -0.31 -0.03 -0.13 -0.04 0.88 0.38 2digA6 LYS 62 H -0.04 0.49 0.26 -0.55 8.42 8.58 2digA6 LYS 62 HA 0.21 0.09 0.75 -0.75 4.32 4.61 2digA6 LYS 62 HB2 0.01 0.09 0.09 -0.04 1.87 2.01 2digA6 LYS 62 HB3 0.05 0.11 -0.17 -0.04 1.79 1.75 2digA6 LYS 62 HG2 -0.03 -0.00 -0.05 -0.04 1.46 1.34 2digA6 LYS 62 HG3 -0.10 -0.05 0.02 -0.04 1.46 1.30 2digA6 LYS 62 HD2 -0.13 0.11 0.00 -0.04 1.69 1.63 2digA6 LYS 62 HD3 -0.30 -0.04 -0.05 -0.04 1.68 1.25 2digA6 LYS 62 HE2 -0.29 -0.01 -0.10 -0.04 2.99 2.55 2digA6 LYS 62 HE3 -0.28 -0.02 -0.10 -0.04 2.99 2.55 2digA6 SER 63 H 0.18 0.21 0.20 -0.55 8.46 8.51 2digA6 SER 63 HA 0.03 0.15 1.00 -0.75 4.49 4.91 2digA6 SER 63 HB2 0.23 -0.04 -0.08 -0.04 3.95 4.01 2digA6 SER 63 HB3 0.14 0.03 0.01 -0.04 3.93 4.07 2digA6 GLY 64 H 0.02 0.06 0.16 -0.55 8.43 8.12 2digA6 GLY 64 HA2 0.00 0.00 0.39 -0.51 4.01 3.90 2digA6 GLY 64 HA3 0.00 0.13 0.69 -0.51 4.01 4.32 2digA6 PRO 65 HA -0.02 0.08 0.40 -0.51 4.44 4.39 2digA6 PRO 65 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.24 2digA6 PRO 65 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 2digA6 PRO 65 HG2 -0.01 0.03 0.06 -0.04 2.03 2.07 2digA6 PRO 65 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2digA6 PRO 65 HD2 -0.01 0.12 0.25 -0.04 3.68 4.01 2digA6 PRO 65 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 2digA6 SER 66 H -0.02 0.06 -0.26 -0.55 8.46 7.70 2digA6 SER 66 HA -0.03 0.04 0.61 -0.75 4.49 4.36 2digA6 SER 66 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.88 2digA6 SER 66 HB3 -0.02 0.05 0.03 -0.04 3.93 3.95 2digA6 SER 67 H -0.03 -0.01 0.13 -0.55 8.46 7.99 2digA6 SER 67 HA -0.07 0.30 0.85 -0.75 4.49 4.82 2digA6 SER 67 HB2 -0.09 0.08 -0.07 -0.04 3.95 3.83 2digA6 SER 67 HB3 -0.05 -0.11 0.10 -0.04 3.93 3.83 2digA6 GLY 68 H -0.03 -0.00 0.07 -0.55 8.43 7.92 2digA6 GLY 68 HA2 -0.01 0.09 0.15 -0.51 4.01 3.72 2digA6 GLY 68 HA3 -0.01 0.02 0.19 -0.51 4.01 3.69