============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 4 1.000 36.681 12.741 -56.450 -99.200 -91.000 TRP 8 1.040 38.312 20.776 -54.068 -99.200 -91.000 TRP6 8 1.020 38.010 20.827 -56.412 -99.200 -91.000 PHE 16 1.000 23.329 22.448 -45.719 -99.200 -91.000 TYR 19 0.840 21.022 16.243 -46.395 -99.200 -91.000 PHE 27 1.000 14.315 27.435 -36.210 -99.200 -91.000 HIS 57 0.900 30.535 27.680 -37.140 -99.200 -91.000 PHE 64 1.000 37.776 8.244 -46.831 -99.200 -91.000 PHE 70 1.000 35.006 6.389 -42.038 -99.200 -91.000 TRP 97 1.040 21.701 8.655 -37.653 -99.200 -91.000 TRP6 97 1.020 21.601 9.165 -39.957 -99.200 -91.000 TYR 127 0.840 32.211 22.406 -51.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1acdA1 GLY 1 HA2 0.07 0.03 0.15 -0.51 4.01 3.74 1acdA1 GLY 1 HA3 0.11 -0.04 0.15 -0.51 4.01 3.71 1acdA1 ASP 2 H 0.05 0.15 0.08 -0.55 8.40 8.13 1acdA1 ASP 2 HA 0.07 0.10 0.43 -0.75 4.63 4.48 1acdA1 ASP 2 HB2 0.03 -0.00 0.08 -0.04 2.71 2.77 1acdA1 ASP 2 HB3 0.03 0.06 0.15 -0.04 2.70 2.90 1acdA1 ALA 3 H 0.06 0.03 -0.61 -0.55 8.40 7.34 1acdA1 ALA 3 HA -0.04 0.13 0.44 -0.75 4.34 4.11 1acdA1 ALA 3 HB3 -0.23 0.00 -0.02 -0.04 1.41 1.12 1acdA1 PHE 4 H 0.27 0.23 -0.17 -0.55 8.34 8.11 1acdA1 PHE 4 HA 0.13 0.18 0.69 -0.75 4.62 4.86 1acdA1 PHE 4 HB2 0.04 0.06 -0.07 -0.04 3.15 3.14 1acdA1 PHE 4 HB3 -0.02 -0.03 -0.05 -0.04 3.06 2.92 1acdA1 PHE 4 HD2 -0.09 0.05 -0.11 -0.04 7.28 7.09 1acdA1 PHE 4 HE2 -0.05 -0.04 -0.29 -0.04 7.38 6.96 1acdA1 PHE 4 HZ -0.03 0.15 -0.01 -0.04 7.32 7.39 1acdA1 VAL 5 H 0.21 0.02 -0.27 -0.55 8.24 7.65 1acdA1 VAL 5 HA 0.18 0.12 0.28 -0.75 4.13 3.96 1acdA1 VAL 5 HB 0.08 0.07 0.11 -0.04 2.12 2.35 1acdA1 VAL 5 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.92 1acdA1 VAL 5 HG23 0.08 -0.00 -0.05 -0.04 0.95 0.94 1acdA1 GLY 6 H 0.15 0.58 0.46 -0.55 8.43 9.07 1acdA1 GLY 6 HA2 -0.08 -0.04 0.33 -0.51 4.01 3.70 1acdA1 GLY 6 HA3 -0.21 0.16 0.74 -0.51 4.01 4.19 1acdA1 THR 7 H -0.41 0.19 0.24 -0.55 8.28 7.75 1acdA1 THR 7 HA -0.01 0.22 1.09 -0.75 4.39 4.94 1acdA1 THR 7 HB -0.16 -0.01 0.17 -0.04 4.32 4.28 1acdA1 THR 7 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 1acdA1 TRP 8 H 0.24 0.57 0.31 -0.55 7.97 8.54 1acdA1 TRP 8 HA 0.05 0.25 1.05 -0.75 4.62 5.22 1acdA1 TRP 8 HB2 -0.09 -0.08 0.06 -0.04 3.23 3.08 1acdA1 TRP 8 HB3 0.12 -0.03 -0.05 -0.04 3.23 3.23 1acdA1 TRP 8 HD1 -0.04 0.24 -0.12 -0.04 7.22 7.25 1acdA1 TRP 8 HE1 0.02 0.33 -0.24 -0.04 10.20 10.28 1acdA1 TRP 8 HE3 0.07 -0.09 -0.40 -0.04 7.59 7.13 1acdA1 TRP 8 HZ2 -0.02 0.16 -0.23 -0.04 7.44 7.31 1acdA1 TRP 8 HZ3 0.02 0.10 -0.19 -0.04 7.13 7.02 1acdA1 TRP 8 HH2 -0.04 0.03 -0.17 -0.04 7.19 6.98 1acdA1 LYS 9 H 0.28 0.91 0.38 -0.55 8.42 9.44 1acdA1 LYS 9 HA 0.19 0.14 1.00 -0.75 4.32 4.90 1acdA1 LYS 9 HB2 0.07 0.02 0.14 -0.04 1.87 2.05 1acdA1 LYS 9 HB3 0.07 -0.08 0.00 -0.04 1.79 1.74 1acdA1 LYS 9 HG2 0.09 0.10 0.05 -0.04 1.46 1.65 1acdA1 LYS 9 HG3 0.05 0.14 -0.26 -0.04 1.46 1.36 1acdA1 LYS 9 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 1acdA1 LYS 9 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1acdA1 LYS 9 HE2 0.01 -0.07 0.01 -0.04 2.99 2.91 1acdA1 LYS 9 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1acdA1 LEU 10 H 0.07 0.32 0.20 -0.55 8.37 8.41 1acdA1 LEU 10 HA -0.57 0.06 0.68 -0.75 4.35 3.76 1acdA1 LEU 10 HB2 -0.29 0.05 0.07 -0.04 1.64 1.42 1acdA1 LEU 10 HB3 -0.13 -0.00 0.09 -0.04 1.64 1.56 1acdA1 LEU 10 HG -0.29 -0.04 -0.05 -0.04 1.64 1.22 1acdA1 LEU 10 HD13 -0.77 0.01 0.00 -0.04 0.93 0.14 1acdA1 LEU 10 HD23 -0.18 -0.02 -0.00 -0.04 0.89 0.65 1acdA1 VAL 11 H -0.23 0.41 0.45 -0.55 8.24 8.32 1acdA1 VAL 11 HA -0.06 0.19 0.90 -0.75 4.13 4.41 1acdA1 VAL 11 HB -0.02 -0.06 0.07 -0.04 2.12 2.06 1acdA1 VAL 11 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 1acdA1 VAL 11 HG23 -0.03 0.04 -0.07 -0.04 0.95 0.84 1acdA1 SER 12 H -0.17 0.22 0.42 -0.55 8.46 8.38 1acdA1 SER 12 HA -0.07 0.23 0.88 -0.75 4.49 4.77 1acdA1 SER 12 HB2 -0.05 0.01 0.14 -0.04 3.95 4.02 1acdA1 SER 12 HB3 -0.05 0.04 -0.15 -0.04 3.93 3.73 1acdA1 SER 13 H -0.06 0.32 0.25 -0.55 8.46 8.43 1acdA1 SER 13 HA -0.12 0.22 0.85 -0.75 4.49 4.68 1acdA1 SER 13 HB2 -0.17 0.12 -0.14 -0.04 3.95 3.71 1acdA1 SER 13 HB3 -0.06 -0.00 0.05 -0.04 3.93 3.88 1acdA1 GLU 14 H -0.03 0.44 0.28 -0.55 8.60 8.75 1acdA1 GLU 14 HA 0.02 0.11 0.95 -0.75 4.29 4.62 1acdA1 GLU 14 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 1acdA1 GLU 14 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1acdA1 GLU 14 HG2 -0.00 0.02 0.07 -0.04 2.34 2.39 1acdA1 GLU 14 HG3 -0.02 -0.01 -0.50 -0.04 2.34 1.77 1acdA1 ASN 15 H 0.05 0.20 0.20 -0.55 8.53 8.44 1acdA1 ASN 15 HA 0.07 -0.01 0.37 -0.75 4.76 4.43 1acdA1 ASN 15 HB2 0.04 -0.01 -0.03 -0.04 2.88 2.84 1acdA1 ASN 15 HB3 0.06 0.31 0.27 -0.04 2.79 3.39 1acdA1 ASN 15 HD21 0.06 -0.02 0.03 -0.04 7.03 7.06 1acdA1 ASN 15 HD22 0.08 0.25 0.07 -0.04 7.74 8.11 1acdA1 PHE 16 H 0.21 0.10 -0.26 -0.55 8.34 7.83 1acdA1 PHE 16 HA 0.07 0.16 0.41 -0.75 4.62 4.51 1acdA1 PHE 16 HB2 0.00 0.02 -0.04 -0.04 3.15 3.09 1acdA1 PHE 16 HB3 0.02 0.00 0.01 -0.04 3.06 3.05 1acdA1 PHE 16 HD2 0.04 0.01 -0.06 -0.04 7.28 7.22 1acdA1 PHE 16 HE2 0.08 0.07 -0.20 -0.04 7.38 7.28 1acdA1 PHE 16 HZ 0.07 -0.00 -0.11 -0.04 7.32 7.24 1acdA1 ASP 17 H 0.08 0.11 -0.06 -0.55 8.40 7.98 1acdA1 ASP 17 HA -0.23 0.12 0.35 -0.75 4.63 4.12 1acdA1 ASP 17 HB2 -0.02 0.04 0.06 -0.04 2.71 2.75 1acdA1 ASP 17 HB3 -0.03 0.01 -0.04 -0.04 2.70 2.60 1acdA1 ASP 18 H 0.02 0.08 -0.34 -0.55 8.40 7.61 1acdA1 ASP 18 HA -0.02 0.09 0.50 -0.75 4.63 4.44 1acdA1 ASP 18 HB2 0.05 0.09 0.03 -0.04 2.71 2.83 1acdA1 ASP 18 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 1acdA1 TYR 19 H 0.12 0.24 -0.39 -0.55 8.29 7.71 1acdA1 TYR 19 HA 0.00 0.08 0.38 -0.75 4.56 4.27 1acdA1 TYR 19 HB2 0.06 0.02 -0.04 -0.04 3.06 3.05 1acdA1 TYR 19 HB3 0.01 0.13 0.14 -0.04 2.98 3.22 1acdA1 TYR 19 HD2 0.03 0.01 -0.11 -0.04 7.15 7.03 1acdA1 TYR 19 HE2 0.08 0.01 -0.22 -0.04 6.85 6.68 1acdA1 MET 20 H -0.17 0.41 -0.18 -0.55 8.47 7.98 1acdA1 MET 20 HA -0.33 0.03 0.36 -0.75 4.52 3.83 1acdA1 MET 20 HB2 -0.28 0.11 0.12 -0.04 2.15 2.06 1acdA1 MET 20 HB3 -0.24 -0.07 -0.06 -0.04 2.03 1.62 1acdA1 MET 20 HG2 -0.81 0.23 0.01 -0.04 2.63 2.02 1acdA1 MET 20 HG3 -0.77 -0.04 -0.09 -0.04 2.56 1.62 1acdA1 MET 20 HE3 -0.16 -0.01 -0.10 -0.04 2.10 1.80 1acdA1 LYS 21 H -0.13 0.53 -0.13 -0.55 8.42 8.14 1acdA1 LYS 21 HA -0.07 0.05 0.35 -0.75 4.32 3.89 1acdA1 LYS 21 HB2 -0.05 0.08 0.15 -0.04 1.87 2.01 1acdA1 LYS 21 HB3 -0.03 -0.00 -0.01 -0.04 1.79 1.70 1acdA1 LYS 21 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.34 1acdA1 LYS 21 HG3 -0.08 0.20 0.04 -0.04 1.46 1.58 1acdA1 LYS 21 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.61 1acdA1 LYS 21 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.62 1acdA1 LYS 21 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.91 1acdA1 LYS 21 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 1acdA1 GLU 22 H -0.10 0.39 -0.37 -0.55 8.60 7.97 1acdA1 GLU 22 HA -0.04 0.01 0.35 -0.75 4.29 3.85 1acdA1 GLU 22 HB2 -0.04 0.02 0.15 -0.04 2.09 2.19 1acdA1 GLU 22 HB3 -0.13 0.14 0.14 -0.04 1.99 2.09 1acdA1 GLU 22 HG2 -0.00 0.14 0.08 -0.04 2.34 2.52 1acdA1 GLU 22 HG3 -0.04 -0.04 -0.10 -0.04 2.34 2.13 1acdA1 VAL 23 H -0.21 0.31 -0.25 -0.55 8.24 7.53 1acdA1 VAL 23 HA 0.06 0.10 0.58 -0.75 4.13 4.12 1acdA1 VAL 23 HB 0.05 -0.07 0.05 -0.04 2.12 2.10 1acdA1 VAL 23 HG13 -0.29 0.03 -0.04 -0.04 0.97 0.63 1acdA1 VAL 23 HG23 -0.21 -0.02 -0.04 -0.04 0.95 0.63 1acdA1 GLY 24 H -0.05 0.38 -0.41 -0.55 8.43 7.80 1acdA1 GLY 24 HA2 -0.00 0.07 0.24 -0.51 4.01 3.80 1acdA1 GLY 24 HA3 0.04 0.08 0.54 -0.51 4.01 4.16 1acdA1 VAL 25 H -0.07 0.34 -0.05 -0.55 8.24 7.91 1acdA1 VAL 25 HA -0.03 0.06 0.42 -0.75 4.13 3.82 1acdA1 VAL 25 HB -0.11 -0.04 -0.07 -0.04 2.12 1.87 1acdA1 VAL 25 HG13 -0.05 0.02 -0.14 -0.04 0.97 0.76 1acdA1 VAL 25 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.75 1acdA1 GLY 26 H -0.00 0.12 0.14 -0.55 8.43 8.14 1acdA1 GLY 26 HA2 0.04 0.14 0.43 -0.51 4.01 4.12 1acdA1 GLY 26 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 1acdA1 PHE 27 H 0.19 0.20 0.16 -0.55 8.34 8.33 1acdA1 PHE 27 HA -0.02 0.11 0.35 -0.75 4.62 4.31 1acdA1 PHE 27 HB2 -0.01 0.08 0.16 -0.04 3.15 3.33 1acdA1 PHE 27 HB3 -0.01 -0.05 0.14 -0.04 3.06 3.10 1acdA1 PHE 27 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.10 1acdA1 PHE 27 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.32 1acdA1 PHE 27 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 1acdA1 ALA 28 H 0.19 0.13 -0.07 -0.55 8.40 8.11 1acdA1 ALA 28 HA 0.14 0.10 0.36 -0.75 4.34 4.19 1acdA1 ALA 28 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 1acdA1 THR 29 H 0.02 0.11 -0.46 -0.55 8.28 7.40 1acdA1 THR 29 HA 0.00 0.12 0.56 -0.75 4.39 4.32 1acdA1 THR 29 HB -0.01 0.05 0.03 -0.04 4.32 4.35 1acdA1 THR 29 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 1acdA1 ARG 30 H -0.08 0.59 -0.10 -0.55 8.46 8.32 1acdA1 ARG 30 HA -0.11 0.03 0.38 -0.75 4.34 3.89 1acdA1 ARG 30 HB2 -0.25 0.05 0.03 -0.04 1.90 1.68 1acdA1 ARG 30 HB3 -0.21 -0.06 -0.08 -0.04 1.80 1.41 1acdA1 ARG 30 HG2 -0.14 -0.11 -0.19 -0.04 1.67 1.20 1acdA1 ARG 30 HG3 -0.11 0.32 -0.41 -0.04 1.67 1.43 1acdA1 ARG 30 HD2 -0.17 -0.11 -0.18 -0.04 3.22 2.72 1acdA1 ARG 30 HD3 -0.11 0.22 -0.27 -0.04 3.22 3.03 1acdA1 LYS 31 H -0.18 0.55 -0.07 -0.55 8.42 8.17 1acdA1 LYS 31 HA -0.12 0.01 0.35 -0.75 4.32 3.81 1acdA1 LYS 31 HB2 -0.26 0.01 0.08 -0.04 1.87 1.65 1acdA1 LYS 31 HB3 -0.05 0.09 0.07 -0.04 1.79 1.86 1acdA1 LYS 31 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.25 1acdA1 LYS 31 HG3 -0.03 -0.03 -0.00 -0.04 1.46 1.36 1acdA1 LYS 31 HD2 0.14 -0.04 -0.05 -0.04 1.69 1.70 1acdA1 LYS 31 HD3 0.05 0.04 -0.05 -0.04 1.68 1.68 1acdA1 LYS 31 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 1acdA1 LYS 31 HE3 0.04 0.02 -0.05 -0.04 2.99 2.95 1acdA1 ASP 32 H -0.03 0.18 -0.61 -0.55 8.40 7.39 1acdA1 ASP 32 HA -0.02 0.07 0.47 -0.75 4.63 4.40 1acdA1 ASP 32 HB2 -0.03 0.20 0.14 -0.04 2.71 2.98 1acdA1 ASP 32 HB3 -0.01 0.05 0.11 -0.04 2.70 2.81 1acdA1 ALA 33 H 0.04 0.65 0.01 -0.55 8.40 8.55 1acdA1 ALA 33 HA 0.18 -0.01 0.35 -0.75 4.34 4.11 1acdA1 ALA 33 HB3 0.14 -0.01 0.08 -0.04 1.41 1.58 1acdA1 GLY 34 H 0.09 0.42 -0.46 -0.55 8.43 7.93 1acdA1 GLY 34 HA2 0.30 0.07 0.51 -0.51 4.01 4.38 1acdA1 GLY 34 HA3 0.15 -0.04 0.22 -0.51 4.01 3.83 1acdA1 MET 35 H 0.07 0.39 -0.28 -0.55 8.47 8.11 1acdA1 MET 35 HA 0.04 0.08 0.63 -0.75 4.52 4.53 1acdA1 MET 35 HB2 0.04 0.09 0.11 -0.04 2.15 2.35 1acdA1 MET 35 HB3 0.03 -0.08 0.14 -0.04 2.03 2.08 1acdA1 MET 35 HG2 0.02 0.41 0.15 -0.04 2.63 3.17 1acdA1 MET 35 HG3 0.01 -0.09 0.05 -0.04 2.56 2.49 1acdA1 MET 35 HE3 0.02 -0.03 -0.19 -0.04 2.10 1.85 1acdA1 ALA 36 H 0.10 0.22 -0.38 -0.55 8.40 7.79 1acdA1 ALA 36 HA 0.06 0.15 0.90 -0.75 4.34 4.70 1acdA1 ALA 36 HB3 0.15 -0.01 -0.02 -0.04 1.41 1.48 1acdA1 LYS 37 H 0.03 0.12 0.07 -0.55 8.42 8.08 1acdA1 LYS 37 HA -0.03 0.21 0.87 -0.75 4.32 4.62 1acdA1 LYS 37 HB2 0.01 -0.06 0.20 -0.04 1.87 1.98 1acdA1 LYS 37 HB3 -0.02 0.05 0.10 -0.04 1.79 1.88 1acdA1 LYS 37 HG2 -0.04 0.04 -0.14 -0.04 1.46 1.28 1acdA1 LYS 37 HG3 -0.00 -0.01 -0.26 -0.04 1.46 1.14 1acdA1 LYS 37 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1acdA1 LYS 37 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.59 1acdA1 LYS 37 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.95 1acdA1 LYS 37 HE3 -0.05 -0.04 -0.20 -0.04 2.99 2.65 1acdA1 PRO 38 HA 0.03 0.22 0.56 -0.51 4.44 4.74 1acdA1 PRO 38 HB2 0.12 -0.04 -0.08 -0.04 2.28 2.23 1acdA1 PRO 38 HB3 0.04 0.06 0.05 -0.04 2.02 2.13 1acdA1 PRO 38 HG2 0.02 0.01 -0.02 -0.04 2.03 2.00 1acdA1 PRO 38 HG3 0.01 -0.01 -0.05 -0.04 2.03 1.94 1acdA1 PRO 38 HD2 -0.02 0.06 0.13 -0.04 3.68 3.81 1acdA1 PRO 38 HD3 -0.00 0.43 -0.21 -0.04 3.65 3.82 1acdA1 ASN 39 H 0.06 0.39 0.38 -0.55 8.53 8.81 1acdA1 ASN 39 HA 0.18 0.28 1.00 -0.75 4.76 5.48 1acdA1 ASN 39 HB2 0.05 -0.11 0.20 -0.04 2.88 2.98 1acdA1 ASN 39 HB3 0.07 -0.01 0.04 -0.04 2.79 2.85 1acdA1 ASN 39 HD21 0.04 -0.01 -0.02 -0.04 7.03 6.99 1acdA1 ASN 39 HD22 0.04 -0.06 -0.02 -0.04 7.74 7.65 1acdA1 MET 40 H 0.17 0.52 0.24 -0.55 8.47 8.85 1acdA1 MET 40 HA 0.02 0.19 1.01 -0.75 4.52 4.98 1acdA1 MET 40 HB2 -0.35 -0.01 -0.11 -0.04 2.15 1.64 1acdA1 MET 40 HB3 -0.20 -0.02 0.07 -0.04 2.03 1.84 1acdA1 MET 40 HG2 -0.08 0.03 -0.22 -0.04 2.63 2.32 1acdA1 MET 40 HG3 -0.12 -0.02 -0.12 -0.04 2.56 2.26 1acdA1 MET 40 HE3 -0.22 -0.01 -0.15 -0.04 2.10 1.68 1acdA1 ILE 41 H 0.05 0.74 0.36 -0.55 8.25 8.86 1acdA1 ILE 41 HA 0.14 0.26 1.22 -0.75 4.18 5.04 1acdA1 ILE 41 HB 0.04 -0.03 0.22 -0.04 1.89 2.08 1acdA1 ILE 41 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.41 1acdA1 ILE 41 HG13 0.05 -0.01 -0.14 -0.04 1.21 1.07 1acdA1 ILE 41 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.80 1acdA1 ILE 41 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.80 1acdA1 ILE 42 H 0.20 0.68 0.36 -0.55 8.25 8.94 1acdA1 ILE 42 HA 0.06 0.35 1.21 -0.75 4.18 5.05 1acdA1 ILE 42 HB 0.25 0.18 0.01 -0.04 1.89 2.28 1acdA1 ILE 42 HG12 0.04 -0.03 -0.19 -0.04 1.49 1.27 1acdA1 ILE 42 HG13 0.12 -0.04 -0.34 -0.04 1.21 0.91 1acdA1 ILE 42 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.76 1acdA1 ILE 42 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.66 1acdA1 SER 43 H 0.00 0.61 0.39 -0.55 8.46 8.93 1acdA1 SER 43 HA 0.03 0.09 0.72 -0.75 4.49 4.58 1acdA1 SER 43 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 1acdA1 SER 43 HB3 0.01 0.06 -0.07 -0.04 3.93 3.89 1acdA1 VAL 44 H -0.01 0.24 0.19 -0.55 8.24 8.10 1acdA1 VAL 44 HA -0.08 0.26 0.95 -0.75 4.13 4.50 1acdA1 VAL 44 HB -0.05 0.10 -0.09 -0.04 2.12 2.03 1acdA1 VAL 44 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.63 1acdA1 VAL 44 HG23 -0.00 -0.03 -0.09 -0.04 0.95 0.79 1acdA1 ASN 45 H -0.07 0.71 0.09 -0.55 8.53 8.71 1acdA1 ASN 45 HA -0.03 0.11 0.83 -0.75 4.76 4.91 1acdA1 ASN 45 HB2 -0.05 0.01 0.14 -0.04 2.88 2.94 1acdA1 ASN 45 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.76 1acdA1 ASN 45 HD21 -0.02 -0.00 -0.08 -0.04 7.03 6.88 1acdA1 ASN 45 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 1acdA1 GLY 46 H -0.03 0.17 0.05 -0.55 8.43 8.08 1acdA1 GLY 46 HA2 -0.02 0.05 0.34 -0.51 4.01 3.88 1acdA1 GLY 46 HA3 -0.03 0.04 0.52 -0.51 4.01 4.04 1acdA1 ASP 47 H -0.04 0.15 0.22 -0.55 8.40 8.19 1acdA1 ASP 47 HA -0.04 0.17 0.67 -0.75 4.63 4.68 1acdA1 ASP 47 HB2 -0.03 0.00 0.21 -0.04 2.71 2.85 1acdA1 ASP 47 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.70 1acdA1 LEU 48 H -0.08 0.36 -0.33 -0.55 8.37 7.77 1acdA1 LEU 48 HA -0.17 0.24 0.93 -0.75 4.35 4.61 1acdA1 LEU 48 HB2 -0.08 -0.08 0.03 -0.04 1.64 1.47 1acdA1 LEU 48 HB3 -0.10 0.02 0.12 -0.04 1.64 1.64 1acdA1 LEU 48 HG -0.16 0.06 -0.15 -0.04 1.64 1.34 1acdA1 LEU 48 HD13 -0.11 0.03 -0.13 -0.04 0.93 0.67 1acdA1 LEU 48 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 1acdA1 VAL 49 H -0.48 0.84 0.41 -0.55 8.24 8.46 1acdA1 VAL 49 HA -0.27 0.20 1.00 -0.75 4.13 4.31 1acdA1 VAL 49 HB -1.61 -0.06 -0.03 -0.04 2.12 0.38 1acdA1 VAL 49 HG13 -0.25 0.01 -0.11 -0.04 0.97 0.57 1acdA1 VAL 49 HG23 -0.26 0.01 -0.14 -0.04 0.95 0.52 1acdA1 THR 50 H -0.17 0.63 0.36 -0.55 8.28 8.55 1acdA1 THR 50 HA -0.12 0.35 1.18 -0.75 4.39 5.04 1acdA1 THR 50 HB -0.07 -0.04 0.05 -0.04 4.32 4.22 1acdA1 THR 50 HG23 -0.02 -0.00 -0.22 -0.04 1.22 0.94 1acdA1 ILE 51 H 0.05 0.56 0.32 -0.55 8.25 8.63 1acdA1 ILE 51 HA 0.03 0.33 1.05 -0.75 4.18 4.84 1acdA1 ILE 51 HB 0.12 -0.07 0.07 -0.04 1.89 1.97 1acdA1 ILE 51 HG12 0.04 0.07 -0.11 -0.04 1.49 1.45 1acdA1 ILE 51 HG13 0.15 -0.07 -0.43 -0.04 1.21 0.81 1acdA1 ILE 51 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 1acdA1 ILE 51 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 1acdA1 ARG 52 H 0.03 0.66 0.32 -0.55 8.46 8.92 1acdA1 ARG 52 HA 0.02 0.07 0.87 -0.75 4.34 4.55 1acdA1 ARG 52 HB2 0.01 0.21 0.17 -0.04 1.90 2.25 1acdA1 ARG 52 HB3 0.01 -0.07 0.05 -0.04 1.80 1.75 1acdA1 ARG 52 HG2 0.02 0.08 0.06 -0.04 1.67 1.79 1acdA1 ARG 52 HG3 0.02 -0.05 0.02 -0.04 1.67 1.61 1acdA1 ARG 52 HD2 0.01 0.03 -0.06 -0.04 3.22 3.15 1acdA1 ARG 52 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.07 1acdA1 SER 53 H 0.01 0.21 0.14 -0.55 8.46 8.28 1acdA1 SER 53 HA 0.02 0.43 1.29 -0.75 4.49 5.48 1acdA1 SER 53 HB2 0.03 0.08 0.04 -0.04 3.95 4.05 1acdA1 SER 53 HB3 0.01 -0.07 -0.04 -0.04 3.93 3.79 1acdA1 GLU 54 H 0.02 0.35 0.34 -0.55 8.60 8.77 1acdA1 GLU 54 HA -0.01 0.13 0.80 -0.75 4.29 4.45 1acdA1 GLU 54 HB2 0.01 -0.02 0.07 -0.04 2.09 2.10 1acdA1 GLU 54 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 1acdA1 GLU 54 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1acdA1 GLU 54 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1acdA1 SER 55 H -0.05 0.34 0.20 -0.55 8.46 8.41 1acdA1 SER 55 HA -0.05 0.10 0.51 -0.75 4.49 4.30 1acdA1 SER 55 HB2 -0.11 0.10 -0.12 -0.04 3.95 3.79 1acdA1 SER 55 HB3 -0.27 0.39 0.10 -0.04 3.93 4.11 1acdA1 THR 56 H -0.02 0.18 0.08 -0.55 8.28 7.97 1acdA1 THR 56 HA 0.02 0.11 0.34 -0.75 4.39 4.11 1acdA1 THR 56 HB 0.08 0.03 0.19 -0.04 4.32 4.59 1acdA1 THR 56 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1acdA1 HIS 57 H -0.24 0.06 -0.99 -0.55 8.41 6.70 1acdA1 HIS 57 HA 0.02 0.11 0.52 -0.75 4.63 4.53 1acdA1 HIS 57 HB2 0.02 -0.00 -0.03 -0.04 3.26 3.20 1acdA1 HIS 57 HB3 0.02 0.14 -0.10 -0.04 3.20 3.22 1acdA1 HIS 57 HD2 0.02 -0.01 -0.26 -0.04 6.97 6.68 1acdA1 HIS 57 HE1 0.03 0.02 -0.11 -0.04 7.75 7.65 1acdA1 LYS 58 H -0.91 0.06 -0.00 -0.55 8.42 7.01 1acdA1 LYS 58 HA 0.00 0.18 0.80 -0.75 4.32 4.55 1acdA1 LYS 58 HB2 0.11 -0.02 0.02 -0.04 1.87 1.93 1acdA1 LYS 58 HB3 -0.12 -0.02 0.05 -0.04 1.79 1.66 1acdA1 LYS 58 HG2 0.05 -0.01 -0.03 -0.04 1.46 1.43 1acdA1 LYS 58 HG3 0.01 -0.00 -0.13 -0.04 1.46 1.29 1acdA1 LYS 58 HD2 0.05 0.04 0.06 -0.04 1.69 1.80 1acdA1 LYS 58 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.68 1acdA1 LYS 58 HE2 0.03 0.26 0.10 -0.04 2.99 3.34 1acdA1 LYS 58 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1acdA1 ASN 59 H -0.01 0.27 0.19 -0.55 8.53 8.43 1acdA1 ASN 59 HA -0.03 0.30 1.03 -0.75 4.76 5.31 1acdA1 ASN 59 HB2 -0.00 -0.01 0.12 -0.04 2.88 2.94 1acdA1 ASN 59 HB3 -0.01 0.04 0.04 -0.04 2.79 2.82 1acdA1 ASN 59 HD21 -0.02 0.12 -0.23 -0.04 7.03 6.85 1acdA1 ASN 59 HD22 -0.01 0.06 -0.24 -0.04 7.74 7.51 1acdA1 THR 60 H -0.00 0.38 0.27 -0.55 8.28 8.38 1acdA1 THR 60 HA 0.01 0.25 0.94 -0.75 4.39 4.84 1acdA1 THR 60 HB 0.02 -0.02 0.16 -0.04 4.32 4.43 1acdA1 THR 60 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.98 1acdA1 GLU 61 H 0.02 0.28 0.21 -0.55 8.60 8.57 1acdA1 GLU 61 HA 0.03 0.17 0.71 -0.75 4.29 4.44 1acdA1 GLU 61 HB2 0.01 0.12 0.00 -0.04 2.09 2.18 1acdA1 GLU 61 HB3 0.01 -0.04 -0.10 -0.04 1.99 1.82 1acdA1 GLU 61 HG2 0.01 -0.01 -0.39 -0.04 2.34 1.91 1acdA1 GLU 61 HG3 0.01 0.01 -0.11 -0.04 2.34 2.21 1acdA1 ILE 62 H 0.05 0.67 0.35 -0.55 8.25 8.78 1acdA1 ILE 62 HA 0.06 0.19 0.92 -0.75 4.18 4.59 1acdA1 ILE 62 HB 0.11 0.04 -0.04 -0.04 1.89 1.96 1acdA1 ILE 62 HG12 0.10 0.07 0.05 -0.04 1.49 1.67 1acdA1 ILE 62 HG13 0.23 -0.08 0.02 -0.04 1.21 1.34 1acdA1 ILE 62 HG23 0.15 -0.01 -0.12 -0.04 0.93 0.90 1acdA1 ILE 62 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 1acdA1 SER 63 H -0.04 0.25 0.17 -0.55 8.46 8.29 1acdA1 SER 63 HA -0.14 0.37 1.03 -0.75 4.49 4.99 1acdA1 SER 63 HB2 -0.06 -0.03 0.13 -0.04 3.95 3.95 1acdA1 SER 63 HB3 -0.10 0.02 -0.00 -0.04 3.93 3.80 1acdA1 PHE 64 H -0.57 0.72 0.32 -0.55 8.34 8.26 1acdA1 PHE 64 HA -0.34 0.15 0.73 -0.75 4.62 4.41 1acdA1 PHE 64 HB2 -0.52 0.07 0.13 -0.04 3.15 2.79 1acdA1 PHE 64 HB3 -1.17 0.02 -0.27 -0.04 3.06 1.60 1acdA1 PHE 64 HD2 -0.17 0.05 -0.46 -0.04 7.28 6.65 1acdA1 PHE 64 HE2 -0.07 -0.02 -0.25 -0.04 7.38 6.99 1acdA1 PHE 64 HZ -0.10 0.01 -0.21 -0.04 7.32 6.98 1acdA1 LYS 65 H 0.09 0.30 0.24 -0.55 8.42 8.50 1acdA1 LYS 65 HA -0.08 0.22 0.96 -0.75 4.32 4.67 1acdA1 LYS 65 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 1acdA1 LYS 65 HB3 0.02 0.07 0.12 -0.04 1.79 1.95 1acdA1 LYS 65 HG2 -0.06 0.26 0.04 -0.04 1.46 1.65 1acdA1 LYS 65 HG3 -0.05 -0.09 -0.19 -0.04 1.46 1.08 1acdA1 LYS 65 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1acdA1 LYS 65 HD3 -0.01 0.01 0.01 -0.04 1.68 1.66 1acdA1 LYS 65 HE2 -0.04 -0.02 -0.10 -0.04 2.99 2.79 1acdA1 LYS 65 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1acdA1 LEU 66 H 0.05 0.16 0.16 -0.55 8.37 8.20 1acdA1 LEU 66 HA 0.19 0.14 0.56 -0.75 4.35 4.49 1acdA1 LEU 66 HB2 0.05 0.00 0.18 -0.04 1.64 1.83 1acdA1 LEU 66 HB3 0.06 -0.00 0.04 -0.04 1.64 1.69 1acdA1 LEU 66 HG 0.08 -0.06 -0.05 -0.04 1.64 1.57 1acdA1 LEU 66 HD13 0.19 0.02 -0.12 -0.04 0.93 0.97 1acdA1 LEU 66 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1acdA1 GLY 67 H 0.08 0.70 0.39 -0.55 8.43 9.06 1acdA1 GLY 67 HA2 0.05 -0.02 0.32 -0.51 4.01 3.85 1acdA1 GLY 67 HA3 0.05 0.02 0.37 -0.51 4.01 3.94 1acdA1 VAL 68 H 0.12 0.34 -0.32 -0.55 8.24 7.83 1acdA1 VAL 68 HA 0.07 0.12 0.97 -0.75 4.13 4.54 1acdA1 VAL 68 HB 0.10 -0.03 0.08 -0.04 2.12 2.23 1acdA1 VAL 68 HG13 0.08 0.03 -0.02 -0.04 0.97 1.01 1acdA1 VAL 68 HG23 0.05 0.06 -0.16 -0.04 0.95 0.86 1acdA1 GLU 69 H 0.07 0.11 0.13 -0.55 8.60 8.37 1acdA1 GLU 69 HA 0.09 0.26 0.74 -0.75 4.29 4.62 1acdA1 GLU 69 HB2 0.02 -0.03 0.10 -0.04 2.09 2.13 1acdA1 GLU 69 HB3 0.04 -0.04 0.11 -0.04 1.99 2.05 1acdA1 GLU 69 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.12 1acdA1 GLU 69 HG3 -0.07 0.15 -0.02 -0.04 2.34 2.36 1acdA1 PHE 70 H -0.16 0.61 0.44 -0.55 8.34 8.67 1acdA1 PHE 70 HA 0.02 0.11 0.77 -0.75 4.62 4.76 1acdA1 PHE 70 HB2 0.03 -0.01 0.18 -0.04 3.15 3.30 1acdA1 PHE 70 HB3 0.04 0.08 -0.11 -0.04 3.06 3.02 1acdA1 PHE 70 HD2 0.00 0.21 -0.06 -0.04 7.28 7.39 1acdA1 PHE 70 HE2 -0.17 -0.06 -0.18 -0.04 7.38 6.93 1acdA1 PHE 70 HZ -0.24 -0.04 -0.18 -0.04 7.32 6.82 1acdA1 ASP 71 H 0.17 0.16 0.22 -0.55 8.40 8.40 1acdA1 ASP 71 HA -0.09 0.20 0.94 -0.75 4.63 4.93 1acdA1 ASP 71 HB2 0.07 -0.02 0.18 -0.04 2.71 2.89 1acdA1 ASP 71 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 1acdA1 GLU 72 H -0.10 0.69 0.38 -0.55 8.60 9.02 1acdA1 GLU 72 HA 0.06 0.17 0.97 -0.75 4.29 4.74 1acdA1 GLU 72 HB2 0.01 0.04 -0.21 -0.04 2.09 1.89 1acdA1 GLU 72 HB3 -0.21 -0.01 -0.07 -0.04 1.99 1.66 1acdA1 GLU 72 HG2 -0.07 -0.08 -0.51 -0.04 2.34 1.63 1acdA1 GLU 72 HG3 0.03 0.06 -0.18 -0.04 2.34 2.22 1acdA1 ILE 73 H 0.01 0.25 0.13 -0.55 8.25 8.09 1acdA1 ILE 73 HA -0.05 0.25 0.88 -0.75 4.18 4.50 1acdA1 ILE 73 HB 0.00 -0.01 0.18 -0.04 1.89 2.02 1acdA1 ILE 73 HG12 0.00 -0.06 -0.14 -0.04 1.49 1.25 1acdA1 ILE 73 HG13 0.00 0.01 -0.02 -0.04 1.21 1.17 1acdA1 ILE 73 HG23 -0.02 0.04 -0.14 -0.04 0.93 0.77 1acdA1 ILE 73 HD13 -0.01 0.02 -0.07 -0.04 0.88 0.77 1acdA1 THR 74 H -0.11 0.50 0.12 -0.55 8.28 8.25 1acdA1 THR 74 HA -0.05 0.14 0.39 -0.75 4.39 4.12 1acdA1 THR 74 HB -0.09 -0.08 0.10 -0.04 4.32 4.21 1acdA1 THR 74 HG23 -0.19 0.07 -0.07 -0.04 1.22 0.99 1acdA1 ALA 75 H -0.02 0.16 0.10 -0.55 8.40 8.10 1acdA1 ALA 75 HA 0.00 0.17 0.37 -0.75 4.34 4.13 1acdA1 ALA 75 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 1acdA1 ASP 76 H -0.04 -0.00 -0.31 -0.55 8.40 7.50 1acdA1 ASP 76 HA -0.01 0.23 0.67 -0.75 4.63 4.77 1acdA1 ASP 76 HB2 -0.04 0.02 0.07 -0.04 2.71 2.72 1acdA1 ASP 76 HB3 -0.02 0.01 -0.05 -0.04 2.70 2.60 1acdA1 ASP 77 H -0.04 0.40 -0.65 -0.55 8.40 7.55 1acdA1 ASP 77 HA -0.04 0.13 0.15 -0.75 4.63 4.11 1acdA1 ASP 77 HB2 -0.02 0.22 -0.00 -0.04 2.71 2.86 1acdA1 ASP 77 HB3 -0.02 -0.04 0.18 -0.04 2.70 2.78 1acdA1 ARG 78 H -0.15 -0.06 -0.15 -0.55 8.46 7.55 1acdA1 ARG 78 HA -0.14 0.21 0.71 -0.75 4.34 4.37 1acdA1 ARG 78 HB2 -0.41 -0.15 -0.01 -0.04 1.90 1.29 1acdA1 ARG 78 HB3 -0.68 0.05 -0.20 -0.04 1.80 0.94 1acdA1 ARG 78 HG2 -0.26 0.07 -0.08 -0.04 1.67 1.35 1acdA1 ARG 78 HG3 -0.21 0.02 -0.23 -0.04 1.67 1.21 1acdA1 ARG 78 HD2 -1.66 -0.00 -0.13 -0.04 3.22 1.38 1acdA1 ARG 78 HD3 -0.23 0.18 -0.11 -0.04 3.22 3.02 1acdA1 LYS 79 H -0.06 0.20 0.11 -0.55 8.42 8.11 1acdA1 LYS 79 HA -0.06 0.22 0.88 -0.75 4.32 4.60 1acdA1 LYS 79 HB2 -0.01 0.01 0.10 -0.04 1.87 1.92 1acdA1 LYS 79 HB3 0.01 -0.04 0.23 -0.04 1.79 1.96 1acdA1 LYS 79 HG2 -0.00 0.05 -0.09 -0.04 1.46 1.37 1acdA1 LYS 79 HG3 -0.01 0.01 -0.00 -0.04 1.46 1.41 1acdA1 LYS 79 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1acdA1 LYS 79 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1acdA1 LYS 79 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1acdA1 LYS 79 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1acdA1 VAL 80 H -0.12 0.58 0.27 -0.55 8.24 8.43 1acdA1 VAL 80 HA 0.05 0.27 1.04 -0.75 4.13 4.74 1acdA1 VAL 80 HB -0.03 -0.05 -0.02 -0.04 2.12 1.97 1acdA1 VAL 80 HG13 -0.55 -0.01 -0.37 -0.04 0.97 -0.01 1acdA1 VAL 80 HG23 -0.20 0.00 -0.19 -0.04 0.95 0.52 1acdA1 LYS 81 H 0.02 0.50 0.36 -0.55 8.42 8.74 1acdA1 LYS 81 HA -0.16 0.22 1.07 -0.75 4.32 4.69 1acdA1 LYS 81 HB2 -0.00 0.05 0.26 -0.04 1.87 2.14 1acdA1 LYS 81 HB3 -0.06 0.01 0.06 -0.04 1.79 1.76 1acdA1 LYS 81 HG2 -0.05 0.03 0.00 -0.04 1.46 1.40 1acdA1 LYS 81 HG3 -0.02 -0.02 -0.09 -0.04 1.46 1.29 1acdA1 LYS 81 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1acdA1 LYS 81 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.61 1acdA1 LYS 81 HE2 0.00 0.00 -0.04 -0.04 2.99 2.92 1acdA1 LYS 81 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1acdA1 SER 82 H -0.58 0.63 0.35 -0.55 8.46 8.30 1acdA1 SER 82 HA -0.23 0.47 1.21 -0.75 4.49 5.18 1acdA1 SER 82 HB2 -1.34 0.02 -0.02 -0.04 3.95 2.56 1acdA1 SER 82 HB3 -0.57 -0.03 -0.17 -0.04 3.93 3.12 1acdA1 ILE 83 H -0.13 0.40 0.23 -0.55 8.25 8.20 1acdA1 ILE 83 HA 0.03 0.13 0.65 -0.75 4.18 4.24 1acdA1 ILE 83 HB -0.02 0.03 -0.12 -0.04 1.89 1.74 1acdA1 ILE 83 HG12 0.01 0.01 -0.08 -0.04 1.49 1.38 1acdA1 ILE 83 HG13 0.01 -0.01 -0.25 -0.04 1.21 0.91 1acdA1 ILE 83 HG23 -0.03 0.03 0.08 -0.04 0.93 0.97 1acdA1 ILE 83 HD13 0.04 0.00 -0.23 -0.04 0.88 0.65 1acdA1 ILE 84 H 0.03 0.24 0.13 -0.55 8.25 8.11 1acdA1 ILE 84 HA -0.08 0.39 1.15 -0.75 4.18 4.89 1acdA1 ILE 84 HB -0.34 -0.01 0.00 -0.04 1.89 1.50 1acdA1 ILE 84 HG12 -0.20 0.01 -0.15 -0.04 1.49 1.11 1acdA1 ILE 84 HG13 -0.17 -0.07 -0.29 -0.04 1.21 0.64 1acdA1 ILE 84 HG23 -0.14 0.01 -0.26 -0.04 0.93 0.49 1acdA1 ILE 84 HD13 -0.95 0.01 -0.17 -0.04 0.88 -0.28 1acdA1 THR 85 H -0.03 0.72 0.33 -0.55 8.28 8.75 1acdA1 THR 85 HA 0.03 0.10 0.96 -0.75 4.39 4.73 1acdA1 THR 85 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 1acdA1 THR 85 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 1acdA1 LEU 86 H 0.02 0.18 0.09 -0.55 8.37 8.12 1acdA1 LEU 86 HA 0.01 0.31 0.82 -0.75 4.35 4.74 1acdA1 LEU 86 HB2 0.03 0.01 0.03 -0.04 1.64 1.67 1acdA1 LEU 86 HB3 0.04 -0.01 0.22 -0.04 1.64 1.84 1acdA1 LEU 86 HG 0.07 -0.14 -0.12 -0.04 1.64 1.40 1acdA1 LEU 86 HD13 0.10 0.06 -0.24 -0.04 0.93 0.81 1acdA1 LEU 86 HD23 0.07 0.01 -0.02 -0.04 0.89 0.91 1acdA1 ASP 87 H 0.02 0.59 0.10 -0.55 8.40 8.56 1acdA1 ASP 87 HA 0.02 0.10 0.87 -0.75 4.63 4.86 1acdA1 ASP 87 HB2 0.01 0.06 0.13 -0.04 2.71 2.86 1acdA1 ASP 87 HB3 0.02 0.03 0.04 -0.04 2.70 2.74 1acdA1 GLY 88 H 0.03 0.20 0.04 -0.55 8.43 8.15 1acdA1 GLY 88 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 1acdA1 GLY 88 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 1acdA1 GLY 89 H 0.06 0.07 -0.09 -0.55 8.43 7.93 1acdA1 GLY 89 HA2 0.10 -0.03 0.25 -0.51 4.01 3.83 1acdA1 GLY 89 HA3 0.05 0.06 0.30 -0.51 4.01 3.91 1acdA1 ALA 90 H 0.08 0.19 -0.74 -0.55 8.40 7.38 1acdA1 ALA 90 HA 0.26 0.22 1.09 -0.75 4.34 5.15 1acdA1 ALA 90 HB3 0.05 0.03 -0.03 -0.04 1.41 1.42 1acdA1 LEU 91 H -0.06 0.55 0.28 -0.55 8.37 8.60 1acdA1 LEU 91 HA -0.13 0.15 0.73 -0.75 4.35 4.35 1acdA1 LEU 91 HB2 -0.42 0.00 0.24 -0.04 1.64 1.42 1acdA1 LEU 91 HB3 -0.25 -0.02 -0.02 -0.04 1.64 1.31 1acdA1 LEU 91 HG -1.46 0.00 -0.07 -0.04 1.64 0.07 1acdA1 LEU 91 HD13 -0.59 -0.00 -0.10 -0.04 0.93 0.20 1acdA1 LEU 91 HD23 -0.17 0.00 -0.14 -0.04 0.89 0.54 1acdA1 VAL 92 H -0.05 0.74 0.41 -0.55 8.24 8.80 1acdA1 VAL 92 HA -0.04 0.24 1.04 -0.75 4.13 4.61 1acdA1 VAL 92 HB -0.01 -0.10 0.17 -0.04 2.12 2.14 1acdA1 VAL 92 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.77 1acdA1 VAL 92 HG23 -0.00 0.04 -0.12 -0.04 0.95 0.82 1acdA1 GLN 93 H -0.05 0.78 0.38 -0.55 8.47 9.03 1acdA1 GLN 93 HA -0.08 0.24 1.16 -0.75 4.36 4.93 1acdA1 GLN 93 HB2 -0.13 -0.05 -0.05 -0.04 2.15 1.88 1acdA1 GLN 93 HB3 -0.07 0.06 0.15 -0.04 2.02 2.12 1acdA1 GLN 93 HG2 -0.07 -0.01 -0.47 -0.04 2.40 1.81 1acdA1 GLN 93 HG3 -0.12 -0.04 -0.16 -0.04 2.39 2.03 1acdA1 GLN 93 HE21 -0.04 -0.02 -0.17 -0.04 6.97 6.70 1acdA1 GLN 93 HE22 -0.12 -0.01 -0.20 -0.04 7.69 7.32 1acdA1 VAL 94 H -0.05 0.56 0.36 -0.55 8.24 8.55 1acdA1 VAL 94 HA 0.01 0.31 1.26 -0.75 4.13 4.96 1acdA1 VAL 94 HB -0.01 -0.05 0.18 -0.04 2.12 2.19 1acdA1 VAL 94 HG13 0.03 0.01 -0.13 -0.04 0.97 0.84 1acdA1 VAL 94 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 1acdA1 GLN 95 H 0.07 0.60 0.33 -0.55 8.47 8.92 1acdA1 GLN 95 HA -0.02 0.28 0.93 -0.75 4.36 4.79 1acdA1 GLN 95 HB2 0.06 -0.00 0.08 -0.04 2.15 2.25 1acdA1 GLN 95 HB3 -0.06 -0.03 -0.10 -0.04 2.02 1.79 1acdA1 GLN 95 HG2 -0.13 -0.00 -0.18 -0.04 2.40 2.05 1acdA1 GLN 95 HG3 -0.06 -0.03 -0.26 -0.04 2.39 2.00 1acdA1 GLN 95 HE21 -0.08 -0.05 -0.13 -0.04 6.97 6.67 1acdA1 GLN 95 HE22 -0.09 0.00 -0.17 -0.04 7.69 7.39 1acdA1 LYS 96 H 0.11 0.40 0.33 -0.55 8.42 8.70 1acdA1 LYS 96 HA 0.30 0.24 1.01 -0.75 4.32 5.11 1acdA1 LYS 96 HB2 0.03 -0.03 0.04 -0.04 1.87 1.88 1acdA1 LYS 96 HB3 0.05 0.05 0.02 -0.04 1.79 1.86 1acdA1 LYS 96 HG2 0.03 0.10 -0.04 -0.04 1.46 1.50 1acdA1 LYS 96 HG3 0.03 -0.08 0.17 -0.04 1.46 1.54 1acdA1 LYS 96 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1acdA1 LYS 96 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 1acdA1 LYS 96 HE2 0.00 0.02 -0.11 -0.04 2.99 2.86 1acdA1 LYS 96 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 1acdA1 TRP 97 H -0.06 0.54 0.11 -0.55 7.97 8.01 1acdA1 TRP 97 HA -0.03 0.04 0.61 -0.75 4.62 4.48 1acdA1 TRP 97 HB2 -0.03 0.10 0.08 -0.04 3.23 3.35 1acdA1 TRP 97 HB3 -0.04 -0.01 -0.19 -0.04 3.23 2.94 1acdA1 TRP 97 HD1 -0.02 0.01 -0.15 -0.04 7.22 7.02 1acdA1 TRP 97 HE1 -0.03 0.09 -0.06 -0.04 10.20 10.16 1acdA1 TRP 97 HE3 -0.04 -0.21 -0.47 -0.04 7.59 6.83 1acdA1 TRP 97 HZ2 -0.06 0.16 -0.02 -0.04 7.44 7.48 1acdA1 TRP 97 HZ3 -0.02 0.03 -0.18 -0.04 7.13 6.92 1acdA1 TRP 97 HH2 -0.04 0.04 -0.15 -0.04 7.19 7.00 1acdA1 ASP 98 H 0.03 0.16 0.16 -0.55 8.40 8.20 1acdA1 ASP 98 HA -0.07 0.03 0.38 -0.75 4.63 4.22 1acdA1 ASP 98 HB2 -0.28 0.15 0.05 -0.04 2.71 2.60 1acdA1 ASP 98 HB3 -0.10 0.02 0.22 -0.04 2.70 2.81 1acdA1 GLY 99 H -0.14 0.05 -0.13 -0.55 8.43 7.66 1acdA1 GLY 99 HA2 -0.13 -0.02 0.31 -0.51 4.01 3.66 1acdA1 GLY 99 HA3 -0.15 0.10 0.46 -0.51 4.01 3.91 1acdA1 LYS 100 H -0.58 0.34 -0.61 -0.55 8.42 7.01 1acdA1 LYS 100 HA -0.34 0.16 0.78 -0.75 4.32 4.17 1acdA1 LYS 100 HB2 -1.71 0.06 0.05 -0.04 1.87 0.23 1acdA1 LYS 100 HB3 -0.66 -0.04 0.13 -0.04 1.79 1.18 1acdA1 LYS 100 HG2 -0.32 -0.02 -0.02 -0.04 1.46 1.06 1acdA1 LYS 100 HG3 -0.46 0.11 -0.06 -0.04 1.46 1.02 1acdA1 LYS 100 HD2 -0.24 -0.03 0.02 -0.04 1.69 1.40 1acdA1 LYS 100 HD3 -0.63 0.01 0.03 -0.04 1.68 1.05 1acdA1 LYS 100 HE2 -0.34 -0.05 0.01 -0.04 2.99 2.57 1acdA1 LYS 100 HE3 -0.16 -0.01 0.02 -0.04 2.99 2.80 1acdA1 SER 101 H -0.27 0.27 0.22 -0.55 8.46 8.14 1acdA1 SER 101 HA 0.13 0.19 0.70 -0.75 4.49 4.76 1acdA1 SER 101 HB2 0.05 0.08 0.10 -0.04 3.95 4.13 1acdA1 SER 101 HB3 -0.04 0.04 -0.13 -0.04 3.93 3.75 1acdA1 THR 102 H 0.31 0.58 0.41 -0.55 8.28 9.03 1acdA1 THR 102 HA 0.17 0.26 1.04 -0.75 4.39 5.11 1acdA1 THR 102 HB 0.40 -0.06 -0.08 -0.04 4.32 4.54 1acdA1 THR 102 HG23 0.18 -0.03 -0.14 -0.04 1.22 1.19 1acdA1 THR 103 H 0.12 0.64 0.37 -0.55 8.28 8.87 1acdA1 THR 103 HA 0.04 0.24 1.16 -0.75 4.39 5.07 1acdA1 THR 103 HB 0.04 0.02 0.18 -0.04 4.32 4.51 1acdA1 THR 103 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1acdA1 ILE 104 H -0.00 0.65 0.35 -0.55 8.25 8.70 1acdA1 ILE 104 HA -0.03 0.32 0.90 -0.75 4.18 4.62 1acdA1 ILE 104 HB -0.03 -0.07 0.12 -0.04 1.89 1.86 1acdA1 ILE 104 HG12 0.00 -0.06 -0.12 -0.04 1.49 1.27 1acdA1 ILE 104 HG13 -0.00 0.15 -0.22 -0.04 1.21 1.10 1acdA1 ILE 104 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.61 1acdA1 ILE 104 HD13 0.04 -0.03 -0.25 -0.04 0.88 0.60 1acdA1 LYS 105 H -0.04 0.58 0.26 -0.55 8.42 8.67 1acdA1 LYS 105 HA -0.04 0.25 1.09 -0.75 4.32 4.87 1acdA1 LYS 105 HB2 -0.01 -0.00 -0.04 -0.04 1.87 1.77 1acdA1 LYS 105 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.83 1acdA1 LYS 105 HG2 0.00 0.02 -0.27 -0.04 1.46 1.17 1acdA1 LYS 105 HG3 -0.00 -0.00 -0.10 -0.04 1.46 1.31 1acdA1 LYS 105 HD2 -0.00 -0.02 -0.08 -0.04 1.69 1.54 1acdA1 LYS 105 HD3 0.01 0.01 -0.10 -0.04 1.68 1.56 1acdA1 LYS 105 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1acdA1 LYS 105 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1acdA1 ARG 106 H -0.05 0.69 0.33 -0.55 8.46 8.87 1acdA1 ARG 106 HA -0.03 0.30 1.02 -0.75 4.34 4.88 1acdA1 ARG 106 HB2 -0.19 -0.07 0.20 -0.04 1.90 1.81 1acdA1 ARG 106 HB3 -0.06 0.00 -0.01 -0.04 1.80 1.70 1acdA1 ARG 106 HG2 -0.11 0.02 -0.13 -0.04 1.67 1.41 1acdA1 ARG 106 HG3 -0.11 0.01 -0.19 -0.04 1.67 1.34 1acdA1 ARG 106 HD2 -0.19 -0.03 -0.09 -0.04 3.22 2.87 1acdA1 ARG 106 HD3 -0.19 0.02 -0.11 -0.04 3.22 2.90 1acdA1 LYS 107 H 0.02 0.66 0.31 -0.55 8.42 8.85 1acdA1 LYS 107 HA 0.20 0.11 0.77 -0.75 4.32 4.65 1acdA1 LYS 107 HB2 0.04 0.07 0.09 -0.04 1.87 2.02 1acdA1 LYS 107 HB3 0.06 -0.01 -0.18 -0.04 1.79 1.62 1acdA1 LYS 107 HG2 0.01 0.06 -0.05 -0.04 1.46 1.43 1acdA1 LYS 107 HG3 -0.00 0.01 -0.22 -0.04 1.46 1.21 1acdA1 LYS 107 HD2 0.01 0.04 -0.08 -0.04 1.69 1.63 1acdA1 LYS 107 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.49 1acdA1 LYS 107 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.84 1acdA1 LYS 107 HE3 -0.00 -0.04 -0.11 -0.04 2.99 2.79 1acdA1 ARG 108 H -0.10 0.19 0.19 -0.55 8.46 8.19 1acdA1 ARG 108 HA -0.13 0.24 0.73 -0.75 4.34 4.43 1acdA1 ARG 108 HB2 -0.14 -0.04 0.13 -0.04 1.90 1.80 1acdA1 ARG 108 HB3 -0.09 0.03 0.02 -0.04 1.80 1.72 1acdA1 ARG 108 HG2 -0.62 -0.08 -0.04 -0.04 1.67 0.89 1acdA1 ARG 108 HG3 -0.30 -0.00 -0.01 -0.04 1.67 1.31 1acdA1 ARG 108 HD2 -0.32 -0.07 -0.13 -0.04 3.22 2.66 1acdA1 ARG 108 HD3 -0.27 0.19 -0.09 -0.04 3.22 3.00 1acdA1 ASP 109 H -0.02 0.61 0.07 -0.55 8.40 8.50 1acdA1 ASP 109 HA -0.01 0.08 0.65 -0.75 4.63 4.60 1acdA1 ASP 109 HB2 -0.01 0.08 -0.26 -0.04 2.71 2.47 1acdA1 ASP 109 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.70 1acdA1 GLY 110 H -0.00 0.18 0.05 -0.55 8.43 8.12 1acdA1 GLY 110 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1acdA1 GLY 110 HA3 0.02 0.05 0.57 -0.51 4.01 4.14 1acdA1 ASP 111 H 0.05 0.16 0.25 -0.55 8.40 8.31 1acdA1 ASP 111 HA 0.11 0.21 0.79 -0.75 4.63 4.98 1acdA1 ASP 111 HB2 0.05 -0.01 0.15 -0.04 2.71 2.86 1acdA1 ASP 111 HB3 0.07 -0.01 0.24 -0.04 2.70 2.96 1acdA1 LYS 112 H 0.07 0.30 -0.36 -0.55 8.42 7.88 1acdA1 LYS 112 HA 0.23 0.27 1.05 -0.75 4.32 5.11 1acdA1 LYS 112 HB2 0.04 0.10 0.11 -0.04 1.87 2.08 1acdA1 LYS 112 HB3 0.05 -0.00 -0.00 -0.04 1.79 1.79 1acdA1 LYS 112 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.39 1acdA1 LYS 112 HG3 0.10 0.14 0.02 -0.04 1.46 1.67 1acdA1 LYS 112 HD2 0.07 -0.24 -0.18 -0.04 1.69 1.29 1acdA1 LYS 112 HD3 0.04 0.04 0.03 -0.04 1.68 1.75 1acdA1 LYS 112 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1acdA1 LYS 112 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1acdA1 LEU 113 H 0.01 0.39 0.11 -0.55 8.37 8.34 1acdA1 LEU 113 HA -0.25 0.19 0.79 -0.75 4.35 4.33 1acdA1 LEU 113 HB2 -1.45 0.05 -0.12 -0.04 1.64 0.08 1acdA1 LEU 113 HB3 -0.49 -0.10 0.08 -0.04 1.64 1.09 1acdA1 LEU 113 HG -0.27 0.05 -0.22 -0.04 1.64 1.16 1acdA1 LEU 113 HD13 -0.39 0.01 -0.17 -0.04 0.93 0.34 1acdA1 LEU 113 HD23 -0.81 -0.01 -0.14 -0.04 0.89 -0.11 1acdA1 VAL 114 H -0.06 0.83 0.29 -0.55 8.24 8.75 1acdA1 VAL 114 HA 0.00 0.13 0.98 -0.75 4.13 4.49 1acdA1 VAL 114 HB -0.02 0.08 0.08 -0.04 2.12 2.22 1acdA1 VAL 114 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 1acdA1 VAL 114 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 1acdA1 VAL 115 H 0.02 0.60 0.39 -0.55 8.24 8.69 1acdA1 VAL 115 HA -0.03 0.43 1.14 -0.75 4.13 4.92 1acdA1 VAL 115 HB 0.05 -0.06 0.18 -0.04 2.12 2.24 1acdA1 VAL 115 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 1acdA1 VAL 115 HG23 0.03 0.01 -0.16 -0.04 0.95 0.80 1acdA1 GLU 116 H -0.04 0.57 0.31 -0.55 8.60 8.89 1acdA1 GLU 116 HA -0.07 0.43 0.95 -0.75 4.29 4.85 1acdA1 GLU 116 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.11 1acdA1 GLU 116 HB3 -0.03 0.02 0.08 -0.04 1.99 2.01 1acdA1 GLU 116 HG2 -0.02 0.00 -0.08 -0.04 2.34 2.20 1acdA1 GLU 116 HG3 -0.02 -0.06 -0.56 -0.04 2.34 1.65 1acdA1 VAL 118 HA 0.13 0.14 0.49 -0.75 4.13 4.13 1acdA1 VAL 118 HB 0.06 -0.04 0.10 -0.04 2.12 2.19 1acdA1 VAL 118 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 1acdA1 VAL 118 HG23 0.01 -0.00 -0.31 -0.04 0.95 0.60 1acdA1 MET 119 H 0.21 0.54 0.12 -0.55 8.47 8.79 1acdA1 MET 119 HA 0.13 0.16 0.90 -0.75 4.52 4.95 1acdA1 MET 119 HB2 0.12 0.02 -0.07 -0.04 2.15 2.18 1acdA1 MET 119 HB3 0.06 -0.03 0.15 -0.04 2.03 2.17 1acdA1 MET 119 HG2 -0.05 -0.02 -0.21 -0.04 2.63 2.31 1acdA1 MET 119 HG3 0.01 0.02 -0.17 -0.04 2.56 2.38 1acdA1 MET 119 HE3 -0.06 -0.07 0.07 -0.04 2.10 2.00 1acdA1 LYS 120 H 0.05 0.20 0.08 -0.55 8.42 8.19 1acdA1 LYS 120 HA 0.02 -0.03 0.39 -0.75 4.32 3.95 1acdA1 LYS 120 HB2 -0.00 0.00 0.11 -0.04 1.87 1.94 1acdA1 LYS 120 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 1acdA1 LYS 120 HG2 -0.01 -0.03 -0.25 -0.04 1.46 1.13 1acdA1 LYS 120 HG3 -0.00 0.05 0.11 -0.04 1.46 1.58 1acdA1 LYS 120 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.64 1acdA1 LYS 120 HD3 -0.04 0.00 0.04 -0.04 1.68 1.63 1acdA1 LYS 120 HE2 -0.05 0.04 0.00 -0.04 2.99 2.94 1acdA1 LYS 120 HE3 -0.03 0.00 0.03 -0.04 2.99 2.95 1acdA1 GLY 121 H 0.03 0.09 -0.08 -0.55 8.43 7.92 1acdA1 GLY 121 HA2 0.02 -0.03 0.34 -0.51 4.01 3.84 1acdA1 GLY 121 HA3 0.02 0.20 0.73 -0.51 4.01 4.45 1acdA1 VAL 122 H 0.06 0.55 -0.34 -0.55 8.24 7.97 1acdA1 VAL 122 HA 0.06 0.13 0.83 -0.75 4.13 4.39 1acdA1 VAL 122 HB 0.12 0.06 0.08 -0.04 2.12 2.34 1acdA1 VAL 122 HG13 0.12 -0.02 -0.28 -0.04 0.97 0.75 1acdA1 VAL 122 HG23 0.04 0.03 -0.03 -0.04 0.95 0.95 1acdA1 THR 123 H 0.07 0.24 0.19 -0.55 8.28 8.23 1acdA1 THR 123 HA 0.04 0.19 0.95 -0.75 4.39 4.81 1acdA1 THR 123 HB 0.02 -0.03 0.03 -0.04 4.32 4.31 1acdA1 THR 123 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 1acdA1 SER 124 H -0.11 0.26 0.25 -0.55 8.46 8.31 1acdA1 SER 124 HA 0.03 0.29 0.90 -0.75 4.49 4.97 1acdA1 SER 124 HB2 0.13 0.04 -0.07 -0.04 3.95 4.01 1acdA1 SER 124 HB3 -0.21 -0.01 0.07 -0.04 3.93 3.74 1acdA1 THR 125 H -0.01 0.39 0.29 -0.55 8.28 8.40 1acdA1 THR 125 HA -0.05 0.42 1.20 -0.75 4.39 5.20 1acdA1 THR 125 HB -0.02 -0.08 0.09 -0.04 4.32 4.26 1acdA1 THR 125 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 1acdA1 ARG 126 H -0.06 0.69 0.34 -0.55 8.46 8.88 1acdA1 ARG 126 HA -0.15 0.21 0.98 -0.75 4.34 4.62 1acdA1 ARG 126 HB2 -0.03 -0.03 0.12 -0.04 1.90 1.92 1acdA1 ARG 126 HB3 -0.27 0.10 0.13 -0.04 1.80 1.71 1acdA1 ARG 126 HG2 -0.15 -0.18 -0.51 -0.04 1.67 0.79 1acdA1 ARG 126 HG3 -0.16 0.02 -0.10 -0.04 1.67 1.39 1acdA1 ARG 126 HD2 -0.36 0.03 0.05 -0.04 3.22 2.90 1acdA1 ARG 126 HD3 -0.66 -0.08 -0.10 -0.04 3.22 2.34 1acdA1 VAL 127 H -0.17 0.25 0.22 -0.55 8.24 7.99 1acdA1 VAL 127 HA -0.01 0.27 1.16 -0.75 4.13 4.79 1acdA1 VAL 127 HB -0.07 -0.10 0.15 -0.04 2.12 2.05 1acdA1 VAL 127 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 1acdA1 VAL 127 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 1acdA1 TYR 128 H 0.15 0.68 0.40 -0.55 8.29 8.97 1acdA1 TYR 128 HA 0.07 0.24 1.06 -0.75 4.56 5.17 1acdA1 TYR 128 HB2 -0.13 -0.01 0.10 -0.04 3.06 2.98 1acdA1 TYR 128 HB3 0.23 -0.01 0.02 -0.04 2.98 3.18 1acdA1 TYR 128 HD2 0.01 0.08 -0.38 -0.04 7.15 6.82 1acdA1 TYR 128 HE2 -0.04 0.03 -0.21 -0.04 6.85 6.59 1acdA1 GLU 129 H 0.41 0.64 0.42 -0.55 8.60 9.52 1acdA1 GLU 129 HA 0.44 0.15 0.76 -0.75 4.29 4.89 1acdA1 GLU 129 HB2 0.12 -0.01 0.18 -0.04 2.09 2.34 1acdA1 GLU 129 HB3 0.13 -0.01 -0.12 -0.04 1.99 1.95 1acdA1 GLU 129 HG2 0.09 0.03 -0.05 -0.04 2.34 2.37 1acdA1 GLU 129 HG3 0.09 0.16 -0.11 -0.04 2.34 2.44 1acdA1 ARG 130 H 0.04 0.18 0.23 -0.55 8.46 8.35 1acdA1 ARG 130 HA -0.53 0.22 0.60 -0.75 4.34 3.88 1acdA1 ARG 130 HB2 -0.23 -0.03 0.20 -0.04 1.90 1.80 1acdA1 ARG 130 HB3 -0.28 0.04 0.09 -0.04 1.80 1.61 1acdA1 ARG 130 HG2 -1.23 0.11 0.15 -0.04 1.67 0.67 1acdA1 ARG 130 HG3 -1.04 0.00 0.07 -0.04 1.67 0.66 1acdA1 ARG 130 HD2 -0.28 -0.04 0.07 -0.04 3.22 2.93 1acdA1 ARG 130 HD3 -0.34 0.03 0.11 -0.04 3.22 2.97 1acdA1 ALA 131 H -0.27 0.37 0.21 -0.55 8.40 8.16 1acdA1 ALA 131 HA -0.06 0.21 0.61 -0.75 4.34 4.34 1acdA1 ALA 131 HB3 -0.04 0.02 -0.08 -0.04 1.41 1.27