============================================================================= 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 -3.899 5.345 7.209 -99.200 -91.000 TRP 23 1.040 2.012 -9.059 0.991 -99.200 -91.000 TRP6 23 1.020 0.437 -8.376 -0.627 -99.200 -91.000 TYR 29 0.840 5.476 0.357 5.397 -99.200 -91.000 TYR 30 0.840 5.047 -3.973 -2.290 -99.200 -91.000 HIS 37 0.900 -11.128 1.287 10.865 -99.200 -91.000 TYR 44 0.840 -7.957 1.597 8.982 -99.200 -91.000 TYR 48 0.840 -1.634 -4.596 -1.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2digA4 GLY 1 HA2 0.00 -0.02 0.16 -0.51 4.01 3.64 2digA4 GLY 1 HA3 0.00 -0.09 0.21 -0.51 4.01 3.62 2digA4 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.08 2digA4 SER 2 HA 0.01 0.08 0.60 -0.75 4.49 4.42 2digA4 SER 2 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2digA4 SER 2 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 2digA4 SER 3 H 0.01 0.30 0.27 -0.55 8.46 8.49 2digA4 SER 3 HA 0.00 0.11 0.66 -0.75 4.49 4.50 2digA4 SER 3 HB2 0.00 -0.17 0.08 -0.04 3.95 3.82 2digA4 SER 3 HB3 0.00 0.16 -0.23 -0.04 3.93 3.82 2digA4 GLY 4 H 0.00 0.10 0.14 -0.55 8.43 8.13 2digA4 GLY 4 HA2 0.01 0.19 0.61 -0.51 4.01 4.31 2digA4 GLY 4 HA3 0.01 0.01 0.29 -0.51 4.01 3.80 2digA4 SER 5 H 0.00 -0.03 0.02 -0.55 8.46 7.91 2digA4 SER 5 HA 0.00 0.05 0.27 -0.75 4.49 4.06 2digA4 SER 5 HB2 0.00 -0.05 0.11 -0.04 3.95 3.98 2digA4 SER 5 HB3 0.00 -0.02 0.01 -0.04 3.93 3.88 2digA4 SER 6 H 0.01 -0.05 -0.38 -0.55 8.46 7.48 2digA4 SER 6 HA 0.01 -0.06 0.35 -0.75 4.49 4.03 2digA4 SER 6 HB2 0.01 -0.05 0.05 -0.04 3.95 3.92 2digA4 SER 6 HB3 0.01 0.07 0.05 -0.04 3.93 4.02 2digA4 GLY 7 H 0.00 0.04 0.24 -0.55 8.43 8.17 2digA4 GLY 7 HA2 0.00 -0.10 0.34 -0.51 4.01 3.75 2digA4 GLY 7 HA3 0.01 0.25 0.88 -0.51 4.01 4.65 2digA4 MET 8 H -0.01 0.06 0.14 -0.55 8.47 8.12 2digA4 MET 8 HA -0.01 0.23 0.85 -0.75 4.52 4.84 2digA4 MET 8 HB2 -0.04 -0.02 0.12 -0.04 2.15 2.16 2digA4 MET 8 HB3 -0.04 -0.06 0.09 -0.04 2.03 1.99 2digA4 MET 8 HG2 -0.04 0.01 0.04 -0.04 2.63 2.59 2digA4 MET 8 HG3 -0.03 0.07 0.03 -0.04 2.56 2.59 2digA4 MET 8 HE3 -0.04 0.01 -0.00 -0.04 2.10 2.02 2digA4 PRO 9 HA -0.00 0.11 0.37 -0.51 4.44 4.41 2digA4 PRO 9 HB2 -0.01 0.02 0.01 -0.04 2.28 2.26 2digA4 PRO 9 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 2digA4 PRO 9 HG2 -0.02 0.05 0.02 -0.04 2.03 2.04 2digA4 PRO 9 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2digA4 PRO 9 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 2digA4 PRO 9 HD3 -0.01 0.19 0.21 -0.04 3.65 4.00 2digA4 SER 10 H -0.02 0.11 -0.43 -0.55 8.46 7.57 2digA4 SER 10 HA -0.01 0.13 0.74 -0.75 4.49 4.60 2digA4 SER 10 HB2 -0.03 -0.02 -0.08 -0.04 3.95 3.78 2digA4 SER 10 HB3 -0.03 0.03 -0.12 -0.04 3.93 3.77 2digA4 ARG 11 H -0.01 0.13 0.01 -0.55 8.46 8.04 2digA4 ARG 11 HA -0.05 0.04 0.37 -0.75 4.34 3.94 2digA4 ARG 11 HB2 0.01 0.03 0.03 -0.04 1.90 1.94 2digA4 ARG 11 HB3 0.02 0.00 -0.13 -0.04 1.80 1.65 2digA4 ARG 11 HG2 0.12 -0.03 -0.15 -0.04 1.67 1.57 2digA4 ARG 11 HG3 -0.00 -0.05 0.01 -0.04 1.67 1.59 2digA4 ARG 11 HD2 0.01 -0.01 -0.09 -0.04 3.22 3.08 2digA4 ARG 11 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 2digA4 LYS 12 H -0.20 0.13 0.15 -0.55 8.42 7.95 2digA4 LYS 12 HA -0.35 0.05 0.32 -0.75 4.32 3.59 2digA4 LYS 12 HB2 -0.45 -0.02 0.16 -0.04 1.87 1.52 2digA4 LYS 12 HB3 -1.51 0.03 -0.02 -0.04 1.79 0.26 2digA4 LYS 12 HG2 -0.75 -0.03 0.06 -0.04 1.46 0.70 2digA4 LYS 12 HG3 -0.36 -0.01 0.07 -0.04 1.46 1.12 2digA4 LYS 12 HD2 -0.77 0.07 -0.00 -0.04 1.69 0.94 2digA4 LYS 12 HD3 -0.25 0.02 0.03 -0.04 1.68 1.43 2digA4 LYS 12 HE2 -0.16 -0.04 0.03 -0.04 2.99 2.78 2digA4 LYS 12 HE3 -0.21 -0.08 0.02 -0.04 2.99 2.68 2digA4 PHE 13 H -0.15 0.02 -0.54 -0.55 8.34 7.11 2digA4 PHE 13 HA -0.00 0.12 0.81 -0.75 4.62 4.80 2digA4 PHE 13 HB2 0.06 -0.04 -0.03 -0.04 3.15 3.10 2digA4 PHE 13 HB3 0.00 0.04 -0.09 -0.04 3.06 2.97 2digA4 PHE 13 HD2 -0.30 -0.02 -0.12 -0.04 7.28 6.80 2digA4 PHE 13 HE2 -0.25 -0.01 -0.09 -0.04 7.38 6.99 2digA4 PHE 13 HZ -0.11 0.39 -0.26 -0.04 7.32 7.29 2digA4 ALA 14 H 0.11 0.12 0.01 -0.55 8.40 8.09 2digA4 ALA 14 HA 0.07 0.05 0.34 -0.75 4.34 4.04 2digA4 ALA 14 HB3 0.05 0.04 0.07 -0.04 1.41 1.52 2digA4 ASP 15 H 0.05 0.10 0.14 -0.55 8.40 8.14 2digA4 ASP 15 HA 0.07 0.11 0.45 -0.75 4.63 4.51 2digA4 ASP 15 HB2 0.03 0.11 0.03 -0.04 2.71 2.84 2digA4 ASP 15 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 2digA4 GLY 16 H 0.04 0.48 0.20 -0.55 8.43 8.61 2digA4 GLY 16 HA2 0.02 0.12 0.44 -0.51 4.01 4.09 2digA4 GLY 16 HA3 0.02 0.05 0.53 -0.51 4.01 4.11 2digA4 GLU 17 H 0.05 0.12 -1.18 -0.55 8.60 7.04 2digA4 GLU 17 HA 0.03 0.01 0.27 -0.75 4.29 3.85 2digA4 GLU 17 HB2 0.07 -0.04 -0.14 -0.04 2.09 1.94 2digA4 GLU 17 HB3 0.09 0.00 -0.12 -0.04 1.99 1.91 2digA4 GLU 17 HG2 0.09 -0.05 -0.04 -0.04 2.34 2.29 2digA4 GLU 17 HG3 0.05 0.05 -0.13 -0.04 2.34 2.27 2digA4 VAL 18 H 0.02 0.10 0.13 -0.55 8.24 7.94 2digA4 VAL 18 HA -0.02 0.20 0.84 -0.75 4.13 4.40 2digA4 VAL 18 HB 0.01 -0.06 0.22 -0.04 2.12 2.25 2digA4 VAL 18 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.79 2digA4 VAL 18 HG23 0.01 0.03 -0.01 -0.04 0.95 0.93 2digA4 VAL 19 H -0.06 0.40 0.23 -0.55 8.24 8.26 2digA4 VAL 19 HA -0.02 0.14 0.89 -0.75 4.13 4.38 2digA4 VAL 19 HB -0.19 -0.02 -0.00 -0.04 2.12 1.87 2digA4 VAL 19 HG13 0.07 0.00 -0.23 -0.04 0.97 0.77 2digA4 VAL 19 HG23 -0.31 0.04 -0.22 -0.04 0.95 0.41 2digA4 ARG 20 H -0.06 0.31 0.19 -0.55 8.46 8.35 2digA4 ARG 20 HA 0.01 0.26 1.05 -0.75 4.34 4.91 2digA4 ARG 20 HB2 0.04 0.19 0.16 -0.04 1.90 2.25 2digA4 ARG 20 HB3 0.14 -0.06 -0.16 -0.04 1.80 1.68 2digA4 ARG 20 HG2 0.02 -0.01 -0.30 -0.04 1.67 1.34 2digA4 ARG 20 HG3 0.00 -0.02 -0.06 -0.04 1.67 1.55 2digA4 ARG 20 HD2 -0.02 0.00 -0.09 -0.04 3.22 3.08 2digA4 ARG 20 HD3 0.04 0.04 -0.26 -0.04 3.22 3.01 2digA4 GLY 21 H 0.05 0.59 0.33 -0.55 8.43 8.85 2digA4 GLY 21 HA2 -0.01 0.24 0.94 -0.51 4.01 4.67 2digA4 GLY 21 HA3 -0.03 -0.01 0.18 -0.51 4.01 3.64 2digA4 ARG 22 H -0.14 0.37 0.02 -0.55 8.46 8.15 2digA4 ARG 22 HA -0.36 0.13 0.59 -0.75 4.34 3.94 2digA4 ARG 22 HB2 -1.42 0.06 0.02 -0.04 1.90 0.52 2digA4 ARG 22 HB3 -0.29 -0.05 0.18 -0.04 1.80 1.59 2digA4 ARG 22 HG2 -0.16 0.29 -0.14 -0.04 1.67 1.62 2digA4 ARG 22 HG3 -0.52 -0.13 -0.31 -0.04 1.67 0.66 2digA4 ARG 22 HD2 -0.19 -0.01 -0.08 -0.04 3.22 2.89 2digA4 ARG 22 HD3 -0.13 -0.03 -0.02 -0.04 3.22 3.00 2digA4 TRP 23 H 0.38 0.32 0.23 -0.55 7.97 8.35 2digA4 TRP 23 HA 0.09 0.03 0.30 -0.75 4.62 4.28 2digA4 TRP 23 HB2 0.18 0.11 0.19 -0.04 3.23 3.67 2digA4 TRP 23 HB3 0.05 -0.23 0.14 -0.04 3.23 3.15 2digA4 TRP 23 HD1 -0.03 -0.24 0.04 -0.04 7.22 6.95 2digA4 TRP 23 HE1 -0.09 0.04 -0.03 -0.04 10.20 10.09 2digA4 TRP 23 HE3 -0.13 0.04 -0.01 -0.04 7.59 7.45 2digA4 TRP 23 HZ2 -0.21 0.02 -0.04 -0.04 7.44 7.18 2digA4 TRP 23 HZ3 -2.85 -0.03 -0.06 -0.04 7.13 4.14 2digA4 TRP 23 HH2 -0.54 -0.03 -0.06 -0.04 7.19 6.51 2digA4 PRO 24 HA -0.09 0.16 0.47 -0.51 4.44 4.47 2digA4 PRO 24 HB2 -0.18 0.02 0.13 -0.04 2.28 2.21 2digA4 PRO 24 HB3 -0.20 0.09 0.18 -0.04 2.02 2.05 2digA4 PRO 24 HG2 -0.69 0.02 0.00 -0.04 2.03 1.32 2digA4 PRO 24 HG3 -0.57 -0.02 0.07 -0.04 2.03 1.47 2digA4 PRO 24 HD2 -2.28 0.01 0.18 -0.04 3.68 1.55 2digA4 PRO 24 HD3 -0.61 0.14 0.08 -0.04 3.65 3.22 2digA4 GLY 25 H 0.27 -0.18 -0.75 -0.55 8.43 7.23 2digA4 GLY 25 HA2 0.11 0.23 0.92 -0.51 4.01 4.76 2digA4 GLY 25 HA3 0.30 -0.05 0.22 -0.51 4.01 3.97 2digA4 SER 26 H 0.49 -0.13 -0.00 -0.55 8.46 8.27 2digA4 SER 26 HA 0.10 0.24 0.84 -0.75 4.49 4.91 2digA4 SER 26 HB2 0.06 -0.01 0.04 -0.04 3.95 4.00 2digA4 SER 26 HB3 0.18 -0.03 0.06 -0.04 3.93 4.09 2digA4 SER 27 H 0.06 0.13 0.09 -0.55 8.46 8.19 2digA4 SER 27 HA 0.00 0.29 0.77 -0.75 4.49 4.80 2digA4 SER 27 HB2 0.05 0.02 0.18 -0.04 3.95 4.16 2digA4 SER 27 HB3 0.04 0.05 0.00 -0.04 3.93 3.98 2digA4 LEU 28 H 0.06 0.07 -0.36 -0.55 8.37 7.59 2digA4 LEU 28 HA 0.02 0.21 0.94 -0.75 4.35 4.77 2digA4 LEU 28 HB2 -0.12 -0.06 0.02 -0.04 1.64 1.44 2digA4 LEU 28 HB3 -0.32 0.08 -0.02 -0.04 1.64 1.34 2digA4 LEU 28 HG 0.01 -0.17 -0.18 -0.04 1.64 1.27 2digA4 LEU 28 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2digA4 LEU 28 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 2digA4 TYR 29 H 0.16 0.17 0.10 -0.55 8.29 8.17 2digA4 TYR 29 HA 0.04 0.26 0.60 -0.75 4.56 4.70 2digA4 TYR 29 HB2 -0.07 -0.03 0.07 -0.04 3.06 2.98 2digA4 TYR 29 HB3 -0.03 0.01 -0.19 -0.04 2.98 2.73 2digA4 TYR 29 HD2 -0.03 -0.02 -0.17 -0.04 7.15 6.89 2digA4 TYR 29 HE2 -0.00 0.13 -0.07 -0.04 6.85 6.87 2digA4 TYR 30 H 0.27 0.63 0.34 -0.55 8.29 8.98 2digA4 TYR 30 HA 0.11 0.19 0.94 -0.75 4.56 5.04 2digA4 TYR 30 HB2 0.43 0.02 0.06 -0.04 3.06 3.52 2digA4 TYR 30 HB3 0.21 -0.02 0.04 -0.04 2.98 3.17 2digA4 TYR 30 HD2 0.16 0.02 0.03 -0.04 7.15 7.32 2digA4 TYR 30 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.70 2digA4 GLU 31 H 0.19 0.11 0.14 -0.55 8.60 8.51 2digA4 GLU 31 HA 0.03 0.18 0.52 -0.75 4.29 4.26 2digA4 GLU 31 HB2 0.06 -0.01 0.12 -0.04 2.09 2.21 2digA4 GLU 31 HB3 0.07 -0.08 0.22 -0.04 1.99 2.17 2digA4 GLU 31 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.14 2digA4 GLU 31 HG3 0.01 0.11 -0.11 -0.04 2.34 2.31 2digA4 VAL 32 H -0.07 0.66 0.58 -0.55 8.24 8.86 2digA4 VAL 32 HA -0.21 0.16 0.97 -0.75 4.13 4.30 2digA4 VAL 32 HB -0.46 -0.01 -0.15 -0.04 2.12 1.47 2digA4 VAL 32 HG13 -1.33 -0.05 -0.36 -0.04 0.97 -0.81 2digA4 VAL 32 HG23 -0.20 -0.01 -0.20 -0.04 0.95 0.51 2digA4 GLU 33 H -0.11 0.59 0.31 -0.55 8.60 8.84 2digA4 GLU 33 HA -0.04 0.26 1.00 -0.75 4.29 4.76 2digA4 GLU 33 HB2 -0.01 -0.00 0.00 -0.04 2.09 2.04 2digA4 GLU 33 HB3 -0.02 0.00 0.13 -0.04 1.99 2.07 2digA4 GLU 33 HG2 0.00 -0.08 -0.37 -0.04 2.34 1.85 2digA4 GLU 33 HG3 0.01 0.16 -0.05 -0.04 2.34 2.41 2digA4 ILE 34 H 0.00 0.65 0.05 -0.55 8.25 8.40 2digA4 ILE 34 HA 0.03 0.06 0.60 -0.75 4.18 4.11 2digA4 ILE 34 HB 0.07 -0.07 0.14 -0.04 1.89 1.99 2digA4 ILE 34 HG12 -0.02 0.07 -0.09 -0.04 1.49 1.41 2digA4 ILE 34 HG13 0.13 0.02 -0.15 -0.04 1.21 1.17 2digA4 ILE 34 HG23 0.17 -0.02 -0.23 -0.04 0.93 0.81 2digA4 ILE 34 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.61 2digA4 LEU 35 H 0.04 0.47 0.36 -0.55 8.37 8.69 2digA4 LEU 35 HA 0.02 0.13 0.97 -0.75 4.35 4.72 2digA4 LEU 35 HB2 0.02 0.04 0.20 -0.04 1.64 1.86 2digA4 LEU 35 HB3 0.01 -0.06 0.03 -0.04 1.64 1.59 2digA4 LEU 35 HG 0.01 0.04 0.02 -0.04 1.64 1.66 2digA4 LEU 35 HD13 0.02 -0.02 -0.34 -0.04 0.93 0.55 2digA4 LEU 35 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.68 2digA4 SER 36 H 0.03 0.39 0.38 -0.55 8.46 8.71 2digA4 SER 36 HA 0.01 0.19 0.74 -0.75 4.49 4.67 2digA4 SER 36 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.88 2digA4 SER 36 HB3 -0.04 -0.02 0.18 -0.04 3.93 4.01 2digA4 HIS 37 H -0.06 0.29 0.24 -0.55 8.41 8.32 2digA4 HIS 37 HA -0.39 0.17 0.74 -0.75 4.63 4.41 2digA4 HIS 37 HB2 -1.25 0.09 -0.05 -0.04 3.26 2.02 2digA4 HIS 37 HB3 -0.34 -0.00 -0.12 -0.04 3.20 2.70 2digA4 HIS 37 HD2 -0.14 0.01 -0.19 -0.04 6.97 6.61 2digA4 HIS 37 HE1 0.09 0.03 -0.06 -0.04 7.75 7.78 2digA4 ASP 38 H -0.70 0.28 0.09 -0.55 8.40 7.53 2digA4 ASP 38 HA -0.46 0.22 0.96 -0.75 4.63 4.60 2digA4 ASP 38 HB2 -0.19 0.17 -0.08 -0.04 2.71 2.57 2digA4 ASP 38 HB3 -0.17 -0.23 0.10 -0.04 2.70 2.36 2digA4 SER 39 H -0.26 0.22 0.19 -0.55 8.46 8.07 2digA4 SER 39 HA -0.00 0.20 0.71 -0.75 4.49 4.65 2digA4 SER 39 HB2 0.03 0.12 0.10 -0.04 3.95 4.15 2digA4 SER 39 HB3 -0.02 0.02 0.07 -0.04 3.93 3.95 2digA4 THR 40 H -0.10 -0.03 0.07 -0.55 8.28 7.67 2digA4 THR 40 HA -0.01 0.24 0.63 -0.75 4.39 4.49 2digA4 THR 40 HB -0.04 -0.05 0.07 -0.04 4.32 4.25 2digA4 THR 40 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.18 2digA4 SER 41 H -0.07 -0.13 -0.15 -0.55 8.46 7.56 2digA4 SER 41 HA -0.01 0.27 0.72 -0.75 4.49 4.72 2digA4 SER 41 HB2 -0.05 -0.10 0.03 -0.04 3.95 3.79 2digA4 SER 41 HB3 -0.01 0.06 -0.01 -0.04 3.93 3.92 2digA4 GLN 42 H -0.02 -0.05 -0.40 -0.55 8.47 7.45 2digA4 GLN 42 HA 0.20 0.18 0.35 -0.75 4.36 4.34 2digA4 GLN 42 HB2 0.08 0.21 0.03 -0.04 2.15 2.43 2digA4 GLN 42 HB3 0.14 -0.13 0.21 -0.04 2.02 2.20 2digA4 GLN 42 HG2 0.05 -0.04 -0.57 -0.04 2.40 1.80 2digA4 GLN 42 HG3 0.06 0.02 -0.17 -0.04 2.39 2.26 2digA4 GLN 42 HE21 0.05 0.10 0.03 -0.04 6.97 7.10 2digA4 GLN 42 HE22 0.07 -0.06 0.06 -0.04 7.69 7.72 2digA4 LEU 43 H 0.03 0.00 -0.25 -0.55 8.37 7.61 2digA4 LEU 43 HA 0.18 0.16 0.68 -0.75 4.35 4.62 2digA4 LEU 43 HB2 0.01 -0.09 -0.09 -0.04 1.64 1.43 2digA4 LEU 43 HB3 0.04 -0.01 -0.24 -0.04 1.64 1.39 2digA4 LEU 43 HG 0.04 0.24 -0.41 -0.04 1.64 1.48 2digA4 LEU 43 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2digA4 LEU 43 HD23 0.03 -0.01 -0.23 -0.04 0.89 0.65 2digA4 TYR 44 H 0.35 0.60 0.01 -0.55 8.29 8.70 2digA4 TYR 44 HA 0.13 0.08 0.90 -0.75 4.56 4.92 2digA4 TYR 44 HB2 0.04 0.26 0.15 -0.04 3.06 3.47 2digA4 TYR 44 HB3 0.03 0.02 -0.05 -0.04 2.98 2.93 2digA4 TYR 44 HD2 0.16 -0.01 -0.18 -0.04 7.15 7.08 2digA4 TYR 44 HE2 0.01 0.01 -0.07 -0.04 6.85 6.77 2digA4 THR 45 H 0.04 0.47 0.18 -0.55 8.28 8.42 2digA4 THR 45 HA 0.03 0.38 0.81 -0.75 4.39 4.85 2digA4 THR 45 HB 0.01 -0.20 0.23 -0.04 4.32 4.33 2digA4 THR 45 HG23 0.01 0.03 -0.12 -0.04 1.22 1.10 2digA4 VAL 46 H 0.02 0.44 0.34 -0.55 8.24 8.49 2digA4 VAL 46 HA -0.01 0.24 1.09 -0.75 4.13 4.70 2digA4 VAL 46 HB -0.15 0.07 -0.11 -0.04 2.12 1.89 2digA4 VAL 46 HG13 -0.04 -0.04 -0.35 -0.04 0.97 0.49 2digA4 VAL 46 HG23 -0.11 -0.01 -0.15 -0.04 0.95 0.63 2digA4 LYS 47 H -0.04 0.60 0.31 -0.55 8.42 8.73 2digA4 LYS 47 HA 0.12 0.37 1.12 -0.75 4.32 5.18 2digA4 LYS 47 HB2 0.04 -0.03 -0.11 -0.04 1.87 1.73 2digA4 LYS 47 HB3 0.02 -0.02 0.06 -0.04 1.79 1.81 2digA4 LYS 47 HG2 0.06 0.11 -0.24 -0.04 1.46 1.35 2digA4 LYS 47 HG3 0.09 -0.06 -0.15 -0.04 1.46 1.30 2digA4 LYS 47 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 2digA4 LYS 47 HD3 0.04 0.04 -0.07 -0.04 1.68 1.64 2digA4 LYS 47 HE2 0.05 0.07 -0.21 -0.04 2.99 2.86 2digA4 LYS 47 HE3 0.04 -0.04 -0.19 -0.04 2.99 2.76 2digA4 TYR 48 H 0.38 0.63 0.32 -0.55 8.29 9.08 2digA4 TYR 48 HA 0.08 0.24 0.79 -0.75 4.56 4.91 2digA4 TYR 48 HB2 0.13 -0.13 0.12 -0.04 3.06 3.14 2digA4 TYR 48 HB3 0.08 -0.08 0.16 -0.04 2.98 3.09 2digA4 TYR 48 HD2 0.11 0.15 -0.02 -0.04 7.15 7.35 2digA4 TYR 48 HE2 0.19 0.00 -0.11 -0.04 6.85 6.89 2digA4 LYS 49 H 0.18 0.20 0.20 -0.55 8.42 8.44 2digA4 LYS 49 HA 0.06 0.15 0.40 -0.75 4.32 4.18 2digA4 LYS 49 HB2 0.06 -0.12 0.20 -0.04 1.87 1.97 2digA4 LYS 49 HB3 0.04 0.06 0.05 -0.04 1.79 1.90 2digA4 LYS 49 HG2 0.05 0.02 0.08 -0.04 1.46 1.56 2digA4 LYS 49 HG3 0.05 0.06 0.10 -0.04 1.46 1.64 2digA4 LYS 49 HD2 0.11 0.15 0.23 -0.04 1.69 2.13 2digA4 LYS 49 HD3 0.10 -0.10 0.15 -0.04 1.68 1.80 2digA4 LYS 49 HE2 0.07 -0.02 0.08 -0.04 2.99 3.08 2digA4 LYS 49 HE3 0.07 0.09 0.13 -0.04 2.99 3.23 2digA4 ASP 50 H 0.07 0.06 -0.01 -0.55 8.40 7.97 2digA4 ASP 50 HA 0.02 0.08 0.32 -0.75 4.63 4.29 2digA4 ASP 50 HB2 0.02 -0.10 0.01 -0.04 2.71 2.60 2digA4 ASP 50 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 2digA4 GLY 51 H 0.11 -0.08 -0.96 -0.55 8.43 6.96 2digA4 GLY 51 HA2 0.07 0.13 0.23 -0.51 4.01 3.93 2digA4 GLY 51 HA3 0.05 0.18 0.88 -0.51 4.01 4.61 2digA4 THR 52 H 0.17 -0.08 0.03 -0.55 8.28 7.85 2digA4 THR 52 HA 0.07 0.24 0.87 -0.75 4.39 4.82 2digA4 THR 52 HB 0.12 -0.11 0.03 -0.04 4.32 4.33 2digA4 THR 52 HG23 0.05 0.03 -0.16 -0.04 1.22 1.11 2digA4 GLU 53 H 0.04 0.20 0.17 -0.55 8.60 8.47 2digA4 GLU 53 HA 0.10 0.41 1.13 -0.75 4.29 5.18 2digA4 GLU 53 HB2 0.02 -0.03 0.10 -0.04 2.09 2.13 2digA4 GLU 53 HB3 0.02 0.02 -0.05 -0.04 1.99 1.95 2digA4 GLU 53 HG2 0.04 0.03 -0.20 -0.04 2.34 2.18 2digA4 GLU 53 HG3 0.05 -0.05 -0.33 -0.04 2.34 1.97 2digA4 LEU 54 H 0.06 0.56 0.31 -0.55 8.37 8.75 2digA4 LEU 54 HA -0.11 0.19 0.85 -0.75 4.35 4.53 2digA4 LEU 54 HB2 -0.11 0.01 -0.07 -0.04 1.64 1.42 2digA4 LEU 54 HB3 -0.32 -0.02 0.08 -0.04 1.64 1.35 2digA4 LEU 54 HG -0.29 -0.08 -0.52 -0.04 1.64 0.71 2digA4 LEU 54 HD13 -1.89 -0.00 -0.07 -0.04 0.93 -1.08 2digA4 LEU 54 HD23 -0.31 0.08 -0.01 -0.04 0.89 0.60 2digA4 GLU 55 H -0.11 0.19 0.12 -0.55 8.60 8.24 2digA4 GLU 55 HA 0.01 0.31 0.87 -0.75 4.29 4.72 2digA4 GLU 55 HB2 -0.04 -0.00 0.09 -0.04 2.09 2.09 2digA4 GLU 55 HB3 -0.00 -0.01 -0.11 -0.04 1.99 1.82 2digA4 GLU 55 HG2 0.00 -0.00 -0.30 -0.04 2.34 2.00 2digA4 GLU 55 HG3 -0.02 0.00 -0.33 -0.04 2.34 1.95 2digA4 LEU 56 H 0.05 0.67 0.21 -0.55 8.37 8.76 2digA4 LEU 56 HA -0.01 0.17 1.00 -0.75 4.35 4.76 2digA4 LEU 56 HB2 -0.02 0.01 0.03 -0.04 1.64 1.61 2digA4 LEU 56 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.55 2digA4 LEU 56 HG -0.03 -0.06 -0.36 -0.04 1.64 1.15 2digA4 LEU 56 HD13 -0.00 -0.02 -0.28 -0.04 0.93 0.59 2digA4 LEU 56 HD23 -0.11 0.03 -0.24 -0.04 0.89 0.53 2digA4 LYS 57 H 0.03 0.18 0.19 -0.55 8.42 8.25 2digA4 LYS 57 HA 0.14 0.40 0.61 -0.75 4.32 4.72 2digA4 LYS 57 HB2 0.04 -0.02 0.22 -0.04 1.87 2.07 2digA4 LYS 57 HB3 0.06 -0.15 0.18 -0.04 1.79 1.84 2digA4 LYS 57 HG2 0.08 0.26 0.20 -0.04 1.46 1.96 2digA4 LYS 57 HG3 0.04 -0.01 0.12 -0.04 1.46 1.57 2digA4 LYS 57 HD2 0.04 -0.07 0.09 -0.04 1.69 1.71 2digA4 LYS 57 HD3 0.04 0.06 0.06 -0.04 1.68 1.80 2digA4 LYS 57 HE2 0.02 0.03 0.06 -0.04 2.99 3.06 2digA4 LYS 57 HE3 0.02 -0.04 0.08 -0.04 2.99 3.01 2digA4 GLU 58 H 0.14 0.29 0.24 -0.55 8.60 8.72 2digA4 GLU 58 HA -0.30 0.08 0.38 -0.75 4.29 3.70 2digA4 GLU 58 HB2 0.15 0.00 0.16 -0.04 2.09 2.37 2digA4 GLU 58 HB3 0.03 0.03 0.04 -0.04 1.99 2.04 2digA4 GLU 58 HG2 -0.15 0.07 0.08 -0.04 2.34 2.30 2digA4 GLU 58 HG3 -0.32 -0.05 0.06 -0.04 2.34 1.99 2digA4 ASN 59 H 0.04 -0.04 -0.34 -0.55 8.53 7.64 2digA4 ASN 59 HA 0.06 0.19 0.56 -0.75 4.76 4.82 2digA4 ASN 59 HB2 0.04 -0.03 0.06 -0.04 2.88 2.91 2digA4 ASN 59 HB3 0.04 -0.05 0.04 -0.04 2.79 2.77 2digA4 ASN 59 HD21 0.03 -0.00 0.04 -0.04 7.03 7.06 2digA4 ASN 59 HD22 0.04 -0.00 0.00 -0.04 7.74 7.73 2digA4 ASP 60 H 0.03 -0.07 -0.17 -0.55 8.40 7.64 2digA4 ASP 60 HA 0.04 0.04 0.32 -0.75 4.63 4.28 2digA4 ASP 60 HB2 -0.01 0.06 0.01 -0.04 2.71 2.74 2digA4 ASP 60 HB3 -0.04 0.02 0.05 -0.04 2.70 2.69 2digA4 ILE 61 H -0.02 0.20 -0.67 -0.55 8.25 7.21 2digA4 ILE 61 HA -0.06 0.12 0.81 -0.75 4.18 4.30 2digA4 ILE 61 HB -0.56 0.04 -0.06 -0.04 1.89 1.26 2digA4 ILE 61 HG12 -0.19 -0.09 -0.16 -0.04 1.49 1.01 2digA4 ILE 61 HG13 -0.15 0.17 -0.16 -0.04 1.21 1.03 2digA4 ILE 61 HG23 -1.07 -0.02 -0.15 -0.04 0.93 -0.35 2digA4 ILE 61 HD13 -0.30 -0.03 -0.12 -0.04 0.88 0.40 2digA4 LYS 62 H -0.05 0.57 0.30 -0.55 8.42 8.69 2digA4 LYS 62 HA 0.24 0.08 0.65 -0.75 4.32 4.53 2digA4 LYS 62 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 2digA4 LYS 62 HB3 0.08 0.17 -0.28 -0.04 1.79 1.72 2digA4 LYS 62 HG2 -0.07 0.02 -0.06 -0.04 1.46 1.31 2digA4 LYS 62 HG3 -0.10 -0.06 -0.18 -0.04 1.46 1.07 2digA4 LYS 62 HD2 -0.17 0.03 -0.07 -0.04 1.69 1.43 2digA4 LYS 62 HD3 -0.51 0.01 -0.09 -0.04 1.68 1.05 2digA4 LYS 62 HE2 -0.25 -0.02 -0.14 -0.04 2.99 2.53 2digA4 LYS 62 HE3 -0.30 -0.01 -0.07 -0.04 2.99 2.56 2digA4 SER 63 H 0.18 0.21 0.15 -0.55 8.46 8.45 2digA4 SER 63 HA 0.03 0.13 0.96 -0.75 4.49 4.86 2digA4 SER 63 HB2 0.08 -0.03 0.08 -0.04 3.95 4.04 2digA4 SER 63 HB3 0.20 -0.03 -0.08 -0.04 3.93 3.97 2digA4 GLY 64 H 0.02 0.10 0.10 -0.55 8.43 8.10 2digA4 GLY 64 HA2 -0.01 0.11 0.53 -0.51 4.01 4.13 2digA4 GLY 64 HA3 -0.00 0.02 0.40 -0.51 4.01 3.91 2digA4 PRO 65 HA -0.00 0.04 0.45 -0.51 4.44 4.42 2digA4 PRO 65 HB2 0.00 0.09 -0.09 -0.04 2.28 2.24 2digA4 PRO 65 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2digA4 PRO 65 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2digA4 PRO 65 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2digA4 PRO 65 HD2 0.01 0.00 0.23 -0.04 3.68 3.88 2digA4 PRO 65 HD3 0.00 0.13 0.18 -0.04 3.65 3.91 2digA4 SER 66 H -0.01 0.13 0.15 -0.55 8.46 8.19 2digA4 SER 66 HA -0.01 0.06 0.47 -0.75 4.49 4.26 2digA4 SER 66 HB2 -0.02 -0.00 0.14 -0.04 3.95 4.04 2digA4 SER 66 HB3 -0.03 -0.05 -0.05 -0.04 3.93 3.76 2digA4 SER 67 H -0.01 0.18 0.17 -0.55 8.46 8.25 2digA4 SER 67 HA 0.00 0.09 0.33 -0.75 4.49 4.16 2digA4 SER 67 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 2digA4 SER 67 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 2digA4 GLY 68 H -0.03 0.07 -0.21 -0.55 8.43 7.72 2digA4 GLY 68 HA2 -0.02 0.03 0.07 -0.51 4.01 3.57 2digA4 GLY 68 HA3 -0.01 0.26 0.52 -0.51 4.01 4.26