============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 32 1.000 2.395 -1.219 -1.828 -99.200 -91.000 HIS 48 0.900 -2.278 12.216 1.232 -99.200 -91.000 TYR 58 0.840 2.753 3.392 -13.905 -99.200 -91.000 HIS 67 0.900 -6.805 -2.718 -8.823 -99.200 -91.000 PHE 71 1.000 4.171 3.676 -2.974 -99.200 -91.000 HIS 74 0.900 9.821 11.890 -5.741 -99.200 -91.000 HIS 79 0.900 7.093 8.991 2.168 -99.200 -91.000 PHE 85 1.000 -13.845 -2.572 -2.831 -99.200 -91.000 HIS 89 0.900 -10.168 6.235 3.440 -99.200 -91.000 PHE 95 1.000 -2.424 -0.922 4.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7pA18 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.66 2d7pA18 GLY 1 HA3 0.00 -0.10 0.19 -0.51 4.01 3.59 2d7pA18 SER 2 H 0.00 0.04 0.09 -0.55 8.46 8.04 2d7pA18 SER 2 HA 0.00 0.02 0.41 -0.75 4.49 4.17 2d7pA18 SER 2 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 2d7pA18 SER 2 HB3 0.00 -0.03 0.13 -0.04 3.93 3.99 2d7pA18 SER 3 H 0.00 0.17 0.23 -0.55 8.46 8.32 2d7pA18 SER 3 HA 0.00 0.14 0.68 -0.75 4.49 4.56 2d7pA18 SER 3 HB2 0.00 -0.06 0.01 -0.04 3.95 3.86 2d7pA18 SER 3 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2d7pA18 GLY 4 H 0.00 0.28 0.17 -0.55 8.43 8.33 2d7pA18 GLY 4 HA2 0.00 0.07 0.44 -0.51 4.01 4.01 2d7pA18 GLY 4 HA3 0.00 0.01 0.39 -0.51 4.01 3.91 2d7pA18 SER 5 H 0.00 0.07 0.13 -0.55 8.46 8.12 2d7pA18 SER 5 HA 0.00 0.10 0.46 -0.75 4.49 4.30 2d7pA18 SER 5 HB2 0.00 -0.02 0.06 -0.04 3.95 3.95 2d7pA18 SER 5 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2d7pA18 SER 6 H 0.00 0.25 0.21 -0.55 8.46 8.38 2d7pA18 SER 6 HA 0.01 0.08 0.58 -0.75 4.49 4.40 2d7pA18 SER 6 HB2 0.01 0.15 -0.22 -0.04 3.95 3.84 2d7pA18 SER 6 HB3 0.01 -0.00 -0.02 -0.04 3.93 3.87 2d7pA18 GLY 7 H 0.01 0.11 0.07 -0.55 8.43 8.07 2d7pA18 GLY 7 HA2 0.01 -0.00 0.37 -0.51 4.01 3.88 2d7pA18 GLY 7 HA3 0.01 0.22 0.81 -0.51 4.01 4.53 2d7pA18 SER 8 H 0.02 0.14 0.09 -0.55 8.46 8.17 2d7pA18 SER 8 HA 0.01 0.19 0.77 -0.75 4.49 4.71 2d7pA18 SER 8 HB2 0.03 0.02 0.02 -0.04 3.95 3.98 2d7pA18 SER 8 HB3 0.02 0.02 0.02 -0.04 3.93 3.94 2d7pA18 ASP 9 H 0.01 0.34 0.04 -0.55 8.40 8.24 2d7pA18 ASP 9 HA 0.03 0.18 0.97 -0.75 4.63 5.06 2d7pA18 ASP 9 HB2 -0.00 0.06 0.16 -0.04 2.71 2.88 2d7pA18 ASP 9 HB3 0.01 -0.01 0.03 -0.04 2.70 2.69 2d7pA18 ASP 10 H 0.02 0.29 0.06 -0.55 8.40 8.22 2d7pA18 ASP 10 HA -0.09 0.19 0.55 -0.75 4.63 4.53 2d7pA18 ASP 10 HB2 -0.11 0.02 -0.01 -0.04 2.71 2.57 2d7pA18 ASP 10 HB3 -0.09 -0.00 0.06 -0.04 2.70 2.62 2d7pA18 ALA 11 H -0.16 0.09 -0.19 -0.55 8.40 7.59 2d7pA18 ALA 11 HA -0.66 0.06 0.34 -0.75 4.34 3.32 2d7pA18 ALA 11 HB3 -0.02 0.04 -0.08 -0.04 1.41 1.31 2d7pA18 ARG 12 H -0.10 0.11 -0.64 -0.55 8.46 7.27 2d7pA18 ARG 12 HA -0.03 0.13 0.49 -0.75 4.34 4.18 2d7pA18 ARG 12 HB2 -0.04 0.08 0.05 -0.04 1.90 1.95 2d7pA18 ARG 12 HB3 -0.02 0.02 0.07 -0.04 1.80 1.83 2d7pA18 ARG 12 HG2 -0.03 -0.13 -0.01 -0.04 1.67 1.46 2d7pA18 ARG 12 HG3 -0.01 0.01 0.05 -0.04 1.67 1.68 2d7pA18 ARG 12 HD2 -0.01 0.05 0.05 -0.04 3.22 3.27 2d7pA18 ARG 12 HD3 -0.01 -0.01 -0.08 -0.04 3.22 3.08 2d7pA18 ARG 13 H -0.11 0.18 -0.29 -0.55 8.46 7.69 2d7pA18 ARG 13 HA -0.03 0.04 0.44 -0.75 4.34 4.04 2d7pA18 ARG 13 HB2 -0.10 0.03 0.06 -0.04 1.90 1.86 2d7pA18 ARG 13 HB3 -0.04 0.07 0.14 -0.04 1.80 1.93 2d7pA18 ARG 13 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.62 2d7pA18 ARG 13 HG3 -0.06 -0.08 0.08 -0.04 1.67 1.57 2d7pA18 ARG 13 HD2 -0.05 -0.11 -0.02 -0.04 3.22 3.00 2d7pA18 ARG 13 HD3 -0.03 0.18 0.01 -0.04 3.22 3.35 2d7pA18 LEU 14 H -0.10 0.05 -0.68 -0.55 8.37 7.09 2d7pA18 LEU 14 HA -0.00 0.20 0.56 -0.75 4.35 4.35 2d7pA18 LEU 14 HB2 -0.00 0.12 0.03 -0.04 1.64 1.75 2d7pA18 LEU 14 HB3 0.05 -0.08 -0.04 -0.04 1.64 1.53 2d7pA18 LEU 14 HG -0.30 0.01 0.04 -0.04 1.64 1.35 2d7pA18 LEU 14 HD13 -0.19 -0.02 -0.06 -0.04 0.93 0.62 2d7pA18 LEU 14 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 2d7pA18 THR 15 H 0.05 0.53 0.27 -0.55 8.28 8.58 2d7pA18 THR 15 HA 0.10 0.13 0.53 -0.75 4.39 4.40 2d7pA18 THR 15 HB 0.01 -0.09 0.05 -0.04 4.32 4.26 2d7pA18 THR 15 HG23 0.03 0.05 -0.23 -0.04 1.22 1.03 2d7pA18 VAL 16 H -0.05 0.31 0.15 -0.55 8.24 8.09 2d7pA18 VAL 16 HA 0.00 0.14 1.00 -0.75 4.13 4.51 2d7pA18 VAL 16 HB -0.45 0.06 0.00 -0.04 2.12 1.69 2d7pA18 VAL 16 HG13 -0.12 -0.02 -0.18 -0.04 0.97 0.61 2d7pA18 VAL 16 HG23 0.04 -0.03 -0.38 -0.04 0.95 0.54 2d7pA18 THR 17 H -0.01 0.13 0.24 -0.55 8.28 8.08 2d7pA18 THR 17 HA -0.07 0.30 1.00 -0.75 4.39 4.86 2d7pA18 THR 17 HB -0.01 -0.12 0.19 -0.04 4.32 4.34 2d7pA18 THR 17 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.14 2d7pA18 SER 18 H 0.01 0.05 0.24 -0.55 8.46 8.22 2d7pA18 SER 18 HA 0.01 0.09 0.38 -0.75 4.49 4.21 2d7pA18 SER 18 HB2 0.05 0.02 0.25 -0.04 3.95 4.22 2d7pA18 SER 18 HB3 0.13 -0.33 0.26 -0.04 3.93 3.95 2d7pA18 LEU 19 H -0.06 -0.17 -0.57 -0.55 8.37 7.02 2d7pA18 LEU 19 HA -0.18 -0.01 0.23 -0.75 4.35 3.64 2d7pA18 LEU 19 HB2 -1.02 -0.09 -0.11 -0.04 1.64 0.38 2d7pA18 LEU 19 HB3 -0.42 0.05 -0.20 -0.04 1.64 1.03 2d7pA18 LEU 19 HG -0.34 0.02 -0.52 -0.04 1.64 0.76 2d7pA18 LEU 19 HD13 -0.69 -0.02 -0.16 -0.04 0.93 0.03 2d7pA18 LEU 19 HD23 -0.61 -0.00 -0.19 -0.04 0.89 0.05 2d7pA18 GLN 20 H -0.11 0.08 0.04 -0.55 8.47 7.93 2d7pA18 GLN 20 HA -0.07 0.23 0.90 -0.75 4.36 4.67 2d7pA18 GLN 20 HB2 -0.02 0.09 0.03 -0.04 2.15 2.20 2d7pA18 GLN 20 HB3 -0.02 -0.11 0.06 -0.04 2.02 1.91 2d7pA18 GLN 20 HG2 -0.02 0.03 -0.39 -0.04 2.40 1.98 2d7pA18 GLN 20 HG3 -0.03 0.04 0.01 -0.04 2.39 2.37 2d7pA18 GLN 20 HE21 -0.00 -0.17 -0.27 -0.04 6.97 6.49 2d7pA18 GLN 20 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.59 2d7pA18 GLU 21 H -0.08 0.30 0.02 -0.55 8.60 8.30 2d7pA18 GLU 21 HA -0.06 0.04 0.31 -0.75 4.29 3.83 2d7pA18 GLU 21 HB2 -0.04 -0.03 0.13 -0.04 2.09 2.12 2d7pA18 GLU 21 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 2d7pA18 GLU 21 HG2 -0.06 0.02 0.02 -0.04 2.34 2.29 2d7pA18 GLU 21 HG3 -0.11 0.03 0.03 -0.04 2.34 2.25 2d7pA18 THR 22 H -0.03 0.12 -0.27 -0.55 8.28 7.56 2d7pA18 THR 22 HA -0.00 0.15 0.93 -0.75 4.39 4.71 2d7pA18 THR 22 HB -0.00 0.01 0.01 -0.04 4.32 4.30 2d7pA18 THR 22 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 2d7pA18 GLY 23 H -0.00 0.27 0.16 -0.55 8.43 8.32 2d7pA18 GLY 23 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 2d7pA18 GLY 23 HA3 -0.00 0.15 0.70 -0.51 4.01 4.35 2d7pA18 LEU 24 H 0.00 0.13 0.09 -0.55 8.37 8.05 2d7pA18 LEU 24 HA 0.01 0.03 0.42 -0.75 4.35 4.06 2d7pA18 LEU 24 HB2 0.01 0.16 0.08 -0.04 1.64 1.86 2d7pA18 LEU 24 HB3 0.03 0.04 0.03 -0.04 1.64 1.71 2d7pA18 LEU 24 HG 0.00 0.21 0.07 -0.04 1.64 1.88 2d7pA18 LEU 24 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 2d7pA18 LEU 24 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.85 2d7pA18 LYS 25 H 0.01 0.13 0.14 -0.55 8.42 8.14 2d7pA18 LYS 25 HA 0.01 0.06 0.63 -0.75 4.32 4.26 2d7pA18 LYS 25 HB2 0.01 -0.03 -0.11 -0.04 1.87 1.70 2d7pA18 LYS 25 HB3 0.01 -0.04 -0.49 -0.04 1.79 1.22 2d7pA18 LYS 25 HG2 0.01 0.16 -0.13 -0.04 1.46 1.46 2d7pA18 LYS 25 HG3 0.01 0.09 -0.24 -0.04 1.46 1.27 2d7pA18 LYS 25 HD2 0.00 -0.18 0.06 -0.04 1.69 1.54 2d7pA18 LYS 25 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2d7pA18 LYS 25 HE2 0.00 0.05 0.00 -0.04 2.99 3.01 2d7pA18 LYS 25 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 2d7pA18 VAL 26 H 0.01 0.22 -0.18 -0.55 8.24 7.75 2d7pA18 VAL 26 HA 0.02 0.09 0.48 -0.75 4.13 3.96 2d7pA18 VAL 26 HB 0.03 0.26 0.13 -0.04 2.12 2.49 2d7pA18 VAL 26 HG13 0.02 -0.05 -0.00 -0.04 0.97 0.89 2d7pA18 VAL 26 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 2d7pA18 ASN 27 H 0.04 0.35 0.06 -0.55 8.53 8.43 2d7pA18 ASN 27 HA -0.01 -0.03 0.17 -0.75 4.76 4.15 2d7pA18 ASN 27 HB2 0.00 0.12 -0.33 -0.04 2.88 2.63 2d7pA18 ASN 27 HB3 -0.02 -0.04 0.23 -0.04 2.79 2.92 2d7pA18 ASN 27 HD21 0.01 -0.10 -0.18 -0.04 7.03 6.73 2d7pA18 ASN 27 HD22 -0.00 0.09 0.05 -0.04 7.74 7.83 2d7pA18 GLN 28 H 0.03 0.14 -0.08 -0.55 8.47 8.01 2d7pA18 GLN 28 HA 0.00 0.21 0.79 -0.75 4.36 4.62 2d7pA18 GLN 28 HB2 0.02 0.17 -0.11 -0.04 2.15 2.18 2d7pA18 GLN 28 HB3 0.01 -0.01 -0.14 -0.04 2.02 1.84 2d7pA18 GLN 28 HG2 0.00 0.20 -0.58 -0.04 2.40 1.98 2d7pA18 GLN 28 HG3 0.01 -0.10 -0.21 -0.04 2.39 2.04 2d7pA18 GLN 28 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 2d7pA18 GLN 28 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2d7pA18 PRO 29 HA -0.01 0.07 0.32 -0.51 4.44 4.31 2d7pA18 PRO 29 HB2 -0.06 0.02 0.10 -0.04 2.28 2.30 2d7pA18 PRO 29 HB3 -0.04 0.00 0.03 -0.04 2.02 1.97 2d7pA18 PRO 29 HG2 -0.03 0.03 0.11 -0.04 2.03 2.10 2d7pA18 PRO 29 HG3 -0.03 0.04 0.06 -0.04 2.03 2.06 2d7pA18 PRO 29 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 2d7pA18 PRO 29 HD3 -0.01 0.15 0.09 -0.04 3.65 3.83 2d7pA18 ALA 30 H 0.01 0.56 0.49 -0.55 8.40 8.91 2d7pA18 ALA 30 HA -0.02 0.07 0.66 -0.75 4.34 4.30 2d7pA18 ALA 30 HB3 0.09 0.01 0.08 -0.04 1.41 1.54 2d7pA18 SER 31 H -0.03 0.25 0.23 -0.55 8.46 8.35 2d7pA18 SER 31 HA -0.56 0.23 0.87 -0.75 4.49 4.29 2d7pA18 SER 31 HB2 -0.24 0.19 0.14 -0.04 3.95 4.01 2d7pA18 SER 31 HB3 -0.18 -0.04 -0.21 -0.04 3.93 3.46 2d7pA18 PHE 32 H -0.79 0.35 0.27 -0.55 8.34 7.62 2d7pA18 PHE 32 HA -0.05 0.19 0.69 -0.75 4.62 4.70 2d7pA18 PHE 32 HB2 -0.04 -0.11 0.02 -0.04 3.15 2.98 2d7pA18 PHE 32 HB3 -0.05 0.13 -0.24 -0.04 3.06 2.85 2d7pA18 PHE 32 HD2 -0.05 0.02 -0.42 -0.04 7.28 6.79 2d7pA18 PHE 32 HE2 0.05 0.04 -0.22 -0.04 7.38 7.20 2d7pA18 PHE 32 HZ 0.55 -0.01 -0.19 -0.04 7.32 7.63 2d7pA18 ALA 33 H 0.17 0.07 0.21 -0.55 8.40 8.30 2d7pA18 ALA 33 HA 0.05 0.35 1.10 -0.75 4.34 5.08 2d7pA18 ALA 33 HB3 0.04 0.01 0.02 -0.04 1.41 1.43 2d7pA18 VAL 34 H 0.12 0.46 0.23 -0.55 8.24 8.51 2d7pA18 VAL 34 HA 0.12 0.25 1.01 -0.75 4.13 4.76 2d7pA18 VAL 34 HB 0.19 -0.06 0.15 -0.04 2.12 2.37 2d7pA18 VAL 34 HG13 0.17 0.07 -0.15 -0.04 0.97 1.02 2d7pA18 VAL 34 HG23 0.26 -0.03 -0.19 -0.04 0.95 0.95 2d7pA18 GLN 35 H 0.06 0.30 0.25 -0.55 8.47 8.54 2d7pA18 GLN 35 HA 0.04 0.03 0.56 -0.75 4.36 4.23 2d7pA18 GLN 35 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 2d7pA18 GLN 35 HB3 0.02 0.08 0.05 -0.04 2.02 2.13 2d7pA18 GLN 35 HG2 0.01 -0.01 -0.07 -0.04 2.40 2.29 2d7pA18 GLN 35 HG3 0.01 -0.03 0.13 -0.04 2.39 2.47 2d7pA18 GLN 35 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 2d7pA18 GLN 35 HE22 0.00 0.02 0.00 -0.04 7.69 7.68 2d7pA18 LEU 36 H 0.03 0.14 0.23 -0.55 8.37 8.23 2d7pA18 LEU 36 HA 0.02 0.14 0.56 -0.75 4.35 4.31 2d7pA18 LEU 36 HB2 0.04 -0.07 0.07 -0.04 1.64 1.64 2d7pA18 LEU 36 HB3 0.05 -0.02 -0.07 -0.04 1.64 1.56 2d7pA18 LEU 36 HG 0.05 0.06 0.06 -0.04 1.64 1.77 2d7pA18 LEU 36 HD13 0.09 0.07 -0.11 -0.04 0.93 0.94 2d7pA18 LEU 36 HD23 0.22 -0.02 -0.24 -0.04 0.89 0.81 2d7pA18 ASN 37 H 0.01 0.02 0.09 -0.55 8.53 8.10 2d7pA18 ASN 37 HA 0.00 -0.00 0.31 -0.75 4.76 4.31 2d7pA18 ASN 37 HB2 -0.01 0.52 0.04 -0.04 2.88 3.38 2d7pA18 ASN 37 HB3 -0.01 -0.06 0.22 -0.04 2.79 2.91 2d7pA18 ASN 37 HD21 0.00 0.62 -0.30 -0.04 7.03 7.32 2d7pA18 ASN 37 HD22 0.01 -0.16 -0.18 -0.04 7.74 7.37 2d7pA18 GLY 38 H 0.01 0.03 -0.25 -0.55 8.43 7.68 2d7pA18 GLY 38 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 2d7pA18 GLY 38 HA3 -0.00 0.23 0.84 -0.51 4.01 4.57 2d7pA18 ALA 39 H -0.04 0.34 -0.42 -0.55 8.40 7.74 2d7pA18 ALA 39 HA 0.00 -0.01 0.28 -0.75 4.34 3.85 2d7pA18 ALA 39 HB3 -0.34 0.03 -0.10 -0.04 1.41 0.96 2d7pA18 ARG 40 H 0.40 0.14 0.03 -0.55 8.46 8.47 2d7pA18 ARG 40 HA 0.18 0.12 0.78 -0.75 4.34 4.66 2d7pA18 ARG 40 HB2 0.09 0.15 -0.13 -0.04 1.90 1.97 2d7pA18 ARG 40 HB3 0.11 -0.03 0.13 -0.04 1.80 1.97 2d7pA18 ARG 40 HG2 0.05 -0.01 -0.02 -0.04 1.67 1.65 2d7pA18 ARG 40 HG3 0.06 -0.01 -0.17 -0.04 1.67 1.50 2d7pA18 ARG 40 HD2 0.04 -0.03 0.00 -0.04 3.22 3.19 2d7pA18 ARG 40 HD3 0.07 0.05 0.11 -0.04 3.22 3.41 2d7pA18 GLY 41 H 0.18 0.24 0.01 -0.55 8.43 8.32 2d7pA18 GLY 41 HA2 -0.11 0.13 0.34 -0.51 4.01 3.85 2d7pA18 GLY 41 HA3 -0.54 0.00 0.34 -0.51 4.01 3.31 2d7pA18 VAL 42 H -0.33 0.12 0.09 -0.55 8.24 7.58 2d7pA18 VAL 42 HA 0.04 0.19 0.94 -0.75 4.13 4.54 2d7pA18 VAL 42 HB -0.12 -0.06 0.14 -0.04 2.12 2.04 2d7pA18 VAL 42 HG13 -0.11 0.03 -0.12 -0.04 0.97 0.73 2d7pA18 VAL 42 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.70 2d7pA18 ILE 43 H -0.39 0.18 0.04 -0.55 8.25 7.53 2d7pA18 ILE 43 HA -0.01 0.32 0.76 -0.75 4.18 4.49 2d7pA18 ILE 43 HB -0.31 -0.03 0.06 -0.04 1.89 1.57 2d7pA18 ILE 43 HG12 0.29 -0.14 -0.19 -0.04 1.49 1.41 2d7pA18 ILE 43 HG13 0.36 0.06 -0.13 -0.04 1.21 1.46 2d7pA18 ILE 43 HG23 0.08 0.00 -0.25 -0.04 0.93 0.72 2d7pA18 ILE 43 HD13 0.27 0.03 -0.20 -0.04 0.88 0.94 2d7pA18 ASP 44 H -0.05 0.55 0.33 -0.55 8.40 8.68 2d7pA18 ASP 44 HA -0.08 0.16 0.94 -0.75 4.63 4.90 2d7pA18 ASP 44 HB2 -0.06 -0.06 0.15 -0.04 2.71 2.70 2d7pA18 ASP 44 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.65 2d7pA18 ALA 45 H -0.00 0.18 0.12 -0.55 8.40 8.16 2d7pA18 ALA 45 HA 0.10 0.32 0.84 -0.75 4.34 4.84 2d7pA18 ALA 45 HB3 0.16 -0.01 -0.10 -0.04 1.41 1.42 2d7pA18 ARG 46 H 0.10 0.26 0.11 -0.55 8.46 8.37 2d7pA18 ARG 46 HA 0.02 0.02 0.66 -0.75 4.34 4.29 2d7pA18 ARG 46 HB2 0.08 -0.02 0.07 -0.04 1.90 1.98 2d7pA18 ARG 46 HB3 -0.04 0.11 0.02 -0.04 1.80 1.84 2d7pA18 ARG 46 HG2 0.00 0.14 0.11 -0.04 1.67 1.88 2d7pA18 ARG 46 HG3 0.02 -0.05 -0.50 -0.04 1.67 1.09 2d7pA18 ARG 46 HD2 -0.04 0.09 0.00 -0.04 3.22 3.23 2d7pA18 ARG 46 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2d7pA18 VAL 47 H -0.06 0.15 -0.03 -0.55 8.24 7.76 2d7pA18 VAL 47 HA 0.00 0.27 0.75 -0.75 4.13 4.40 2d7pA18 VAL 47 HB -0.12 0.03 -0.15 -0.04 2.12 1.84 2d7pA18 VAL 47 HG13 -0.79 -0.01 -0.23 -0.04 0.97 -0.10 2d7pA18 VAL 47 HG23 -0.12 -0.00 -0.08 -0.04 0.95 0.72 2d7pA18 HIS 48 H 0.13 0.31 0.20 -0.55 8.41 8.50 2d7pA18 HIS 48 HA -0.06 0.14 1.03 -0.75 4.63 4.99 2d7pA18 HIS 48 HB2 -0.03 -0.03 0.23 -0.04 3.26 3.39 2d7pA18 HIS 48 HB3 -0.05 0.08 -0.00 -0.04 3.20 3.19 2d7pA18 HIS 48 HD2 -0.01 0.18 -0.12 -0.04 6.97 6.98 2d7pA18 HIS 48 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.63 2d7pA18 THR 49 H -0.11 0.42 0.25 -0.55 8.28 8.29 2d7pA18 THR 49 HA -0.36 0.12 0.39 -0.75 4.39 3.79 2d7pA18 THR 49 HB -0.12 0.00 0.14 -0.04 4.32 4.30 2d7pA18 THR 49 HG23 -0.11 0.01 0.08 -0.04 1.22 1.16 2d7pA18 PRO 50 HA -0.07 0.15 0.35 -0.51 4.44 4.36 2d7pA18 PRO 50 HB2 -0.04 0.02 0.04 -0.04 2.28 2.26 2d7pA18 PRO 50 HB3 -0.08 0.04 0.04 -0.04 2.02 1.98 2d7pA18 PRO 50 HG2 -0.07 -0.04 -0.03 -0.04 2.03 1.86 2d7pA18 PRO 50 HG3 -0.09 0.35 -0.04 -0.04 2.03 2.21 2d7pA18 PRO 50 HD2 -0.24 -0.03 0.17 -0.04 3.68 3.54 2d7pA18 PRO 50 HD3 -0.75 0.19 0.06 -0.04 3.65 3.11 2d7pA18 SER 51 H -0.07 -0.12 -0.63 -0.55 8.46 7.09 2d7pA18 SER 51 HA -0.02 0.21 0.70 -0.75 4.49 4.62 2d7pA18 SER 51 HB2 -0.02 0.00 -0.00 -0.04 3.95 3.88 2d7pA18 SER 51 HB3 -0.03 -0.12 0.02 -0.04 3.93 3.75 2d7pA18 GLY 52 H -0.04 -0.17 -0.01 -0.55 8.43 7.66 2d7pA18 GLY 52 HA2 -0.00 0.09 0.18 -0.51 4.01 3.77 2d7pA18 GLY 52 HA3 -0.01 0.20 0.76 -0.51 4.01 4.45 2d7pA18 ALA 53 H -0.05 -0.01 0.17 -0.55 8.40 7.96 2d7pA18 ALA 53 HA -0.05 0.23 0.96 -0.75 4.34 4.73 2d7pA18 ALA 53 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.31 2d7pA18 VAL 54 H -0.08 0.20 0.12 -0.55 8.24 7.92 2d7pA18 VAL 54 HA -0.34 0.09 0.72 -0.75 4.13 3.85 2d7pA18 VAL 54 HB -0.10 -0.02 0.20 -0.04 2.12 2.15 2d7pA18 VAL 54 HG13 -0.23 0.06 -0.10 -0.04 0.97 0.66 2d7pA18 VAL 54 HG23 -0.11 0.00 -0.02 -0.04 0.95 0.78 2d7pA18 GLU 55 H -0.20 0.42 0.41 -0.55 8.60 8.68 2d7pA18 GLU 55 HA -0.08 0.11 0.65 -0.75 4.29 4.21 2d7pA18 GLU 55 HB2 -0.11 0.11 0.15 -0.04 2.09 2.20 2d7pA18 GLU 55 HB3 -0.05 0.00 0.08 -0.04 1.99 1.98 2d7pA18 GLU 55 HG2 -0.14 -0.01 -0.05 -0.04 2.34 2.10 2d7pA18 GLU 55 HG3 -0.15 -0.04 0.04 -0.04 2.34 2.15 2d7pA18 GLU 56 H -0.02 0.16 0.21 -0.55 8.60 8.41 2d7pA18 GLU 56 HA -0.01 0.18 1.05 -0.75 4.29 4.76 2d7pA18 GLU 56 HB2 -0.00 0.08 0.10 -0.04 2.09 2.23 2d7pA18 GLU 56 HB3 -0.02 0.02 0.01 -0.04 1.99 1.96 2d7pA18 GLU 56 HG2 0.02 -0.09 0.19 -0.04 2.34 2.41 2d7pA18 GLU 56 HG3 0.04 0.06 -0.04 -0.04 2.34 2.37 2d7pA18 CYS 57 H 0.04 0.27 0.22 -0.55 8.50 8.48 2d7pA18 CYS 57 HA 0.21 0.14 0.59 -0.75 4.58 4.77 2d7pA18 CYS 57 HB2 0.24 -0.09 -0.04 -0.04 2.97 3.05 2d7pA18 CYS 57 HB3 0.14 -0.02 -0.28 -0.04 2.97 2.78 2d7pA18 TYR 58 H 0.19 0.17 0.23 -0.55 8.29 8.33 2d7pA18 TYR 58 HA 0.01 0.19 0.98 -0.75 4.56 4.98 2d7pA18 TYR 58 HB2 0.02 0.06 0.09 -0.04 3.06 3.20 2d7pA18 TYR 58 HB3 -0.03 -0.04 0.31 -0.04 2.98 3.18 2d7pA18 TYR 58 HD2 -0.01 0.01 -0.14 -0.04 7.15 6.97 2d7pA18 TYR 58 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.73 2d7pA18 VAL 59 H -0.14 0.28 0.08 -0.55 8.24 7.92 2d7pA18 VAL 59 HA 0.05 0.41 1.06 -0.75 4.13 4.89 2d7pA18 VAL 59 HB 0.01 -0.06 -0.22 -0.04 2.12 1.80 2d7pA18 VAL 59 HG13 -0.05 -0.02 0.05 -0.04 0.97 0.91 2d7pA18 VAL 59 HG23 0.08 -0.04 -0.09 -0.04 0.95 0.86 2d7pA18 SER 60 H 0.05 0.12 0.15 -0.55 8.46 8.24 2d7pA18 SER 60 HA -0.05 0.08 0.39 -0.75 4.49 4.16 2d7pA18 SER 60 HB2 0.06 0.01 0.14 -0.04 3.95 4.12 2d7pA18 SER 60 HB3 0.04 0.05 0.05 -0.04 3.93 4.02 2d7pA18 GLU 61 H 0.01 0.08 0.16 -0.55 8.60 8.30 2d7pA18 GLU 61 HA 0.05 0.15 0.68 -0.75 4.29 4.42 2d7pA18 GLU 61 HB2 -0.00 -0.01 0.12 -0.04 2.09 2.16 2d7pA18 GLU 61 HB3 0.01 0.04 0.02 -0.04 1.99 2.02 2d7pA18 GLU 61 HG2 0.02 0.09 0.04 -0.04 2.34 2.45 2d7pA18 GLU 61 HG3 0.02 -0.02 0.12 -0.04 2.34 2.42 2d7pA18 LEU 62 H 0.10 0.11 0.17 -0.55 8.37 8.22 2d7pA18 LEU 62 HA -0.10 0.05 0.42 -0.75 4.35 3.97 2d7pA18 LEU 62 HB2 0.11 0.04 0.21 -0.04 1.64 1.96 2d7pA18 LEU 62 HB3 0.02 0.01 0.17 -0.04 1.64 1.81 2d7pA18 LEU 62 HG -0.05 -0.09 -0.12 -0.04 1.64 1.33 2d7pA18 LEU 62 HD13 -0.11 0.01 0.03 -0.04 0.93 0.83 2d7pA18 LEU 62 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 2d7pA18 ASP 63 H -0.08 0.00 0.21 -0.55 8.40 7.98 2d7pA18 ASP 63 HA -0.02 0.25 0.95 -0.75 4.63 5.06 2d7pA18 ASP 63 HB2 -0.02 -0.14 0.18 -0.04 2.71 2.69 2d7pA18 ASP 63 HB3 -0.01 0.02 0.05 -0.04 2.70 2.71 2d7pA18 SER 64 H -0.04 0.15 0.12 -0.55 8.46 8.14 2d7pA18 SER 64 HA -0.02 0.24 0.69 -0.75 4.49 4.64 2d7pA18 SER 64 HB2 -0.03 -0.04 0.09 -0.04 3.95 3.93 2d7pA18 SER 64 HB3 -0.02 0.06 0.16 -0.04 3.93 4.09 2d7pA18 ASP 65 H -0.06 0.20 -0.73 -0.55 8.40 7.27 2d7pA18 ASP 65 HA -0.07 0.04 0.26 -0.75 4.63 4.10 2d7pA18 ASP 65 HB2 -0.02 0.16 -0.11 -0.04 2.71 2.70 2d7pA18 ASP 65 HB3 -0.01 -0.03 0.21 -0.04 2.70 2.83 2d7pA18 LYS 66 H -0.19 -0.03 -0.17 -0.55 8.42 7.48 2d7pA18 LYS 66 HA -0.11 0.21 0.58 -0.75 4.32 4.24 2d7pA18 LYS 66 HB2 -0.06 -0.07 -0.19 -0.04 1.87 1.51 2d7pA18 LYS 66 HB3 -0.02 -0.13 0.03 -0.04 1.79 1.63 2d7pA18 LYS 66 HG2 -0.02 0.08 0.07 -0.04 1.46 1.55 2d7pA18 LYS 66 HG3 -0.03 0.33 -0.45 -0.04 1.46 1.27 2d7pA18 LYS 66 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 2d7pA18 LYS 66 HD3 0.00 -0.09 -0.08 -0.04 1.68 1.47 2d7pA18 LYS 66 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 2d7pA18 LYS 66 HE3 -0.00 0.07 0.01 -0.04 2.99 3.03 2d7pA18 HIS 67 H 0.02 0.22 0.09 -0.55 8.41 8.19 2d7pA18 HIS 67 HA 0.01 0.12 0.68 -0.75 4.63 4.69 2d7pA18 HIS 67 HB2 0.05 -0.01 0.05 -0.04 3.26 3.32 2d7pA18 HIS 67 HB3 0.02 0.07 -0.06 -0.04 3.20 3.19 2d7pA18 HIS 67 HD2 0.09 0.03 -0.15 -0.04 6.97 6.89 2d7pA18 HIS 67 HE1 0.00 -0.07 0.10 -0.04 7.75 7.73 2d7pA18 THR 68 H 0.07 0.16 0.11 -0.55 8.28 8.07 2d7pA18 THR 68 HA -0.05 0.30 1.07 -0.75 4.39 4.96 2d7pA18 THR 68 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 2d7pA18 THR 68 HG23 -0.07 0.04 -0.07 -0.04 1.22 1.08 2d7pA18 ILE 69 H -0.30 0.38 0.29 -0.55 8.25 8.08 2d7pA18 ILE 69 HA -0.10 0.26 0.76 -0.75 4.18 4.35 2d7pA18 ILE 69 HB -0.92 -0.04 -0.05 -0.04 1.89 0.85 2d7pA18 ILE 69 HG12 -0.22 0.06 -0.06 -0.04 1.49 1.23 2d7pA18 ILE 69 HG13 0.02 -0.02 -0.16 -0.04 1.21 1.01 2d7pA18 ILE 69 HG23 0.09 -0.01 -0.12 -0.04 0.93 0.85 2d7pA18 ILE 69 HD13 0.01 -0.01 -0.48 -0.04 0.88 0.37 2d7pA18 ARG 70 H -0.07 0.07 0.24 -0.55 8.46 8.14 2d7pA18 ARG 70 HA -0.46 0.35 0.92 -0.75 4.34 4.39 2d7pA18 ARG 70 HB2 -0.13 0.03 -0.20 -0.04 1.90 1.55 2d7pA18 ARG 70 HB3 -0.10 -0.05 0.09 -0.04 1.80 1.69 2d7pA18 ARG 70 HG2 -0.16 0.00 -0.15 -0.04 1.67 1.33 2d7pA18 ARG 70 HG3 -0.17 0.03 -0.12 -0.04 1.67 1.36 2d7pA18 ARG 70 HD2 -0.23 -0.02 -0.07 -0.04 3.22 2.87 2d7pA18 ARG 70 HD3 -0.18 -0.03 -0.10 -0.04 3.22 2.86 2d7pA18 PHE 71 H -0.50 0.72 0.29 -0.55 8.34 8.29 2d7pA18 PHE 71 HA 0.05 0.11 0.59 -0.75 4.62 4.62 2d7pA18 PHE 71 HB2 0.09 -0.01 -0.02 -0.04 3.15 3.17 2d7pA18 PHE 71 HB3 0.06 0.06 -0.07 -0.04 3.06 3.07 2d7pA18 PHE 71 HD2 0.07 -0.01 -0.36 -0.04 7.28 6.94 2d7pA18 PHE 71 HE2 0.22 -0.01 -0.18 -0.04 7.38 7.36 2d7pA18 PHE 71 HZ 0.60 0.00 -0.19 -0.04 7.32 7.70 2d7pA18 ILE 72 H 0.30 0.18 0.14 -0.55 8.25 8.32 2d7pA18 ILE 72 HA 0.20 0.41 1.00 -0.75 4.18 5.04 2d7pA18 ILE 72 HB 0.14 -0.04 0.02 -0.04 1.89 1.98 2d7pA18 ILE 72 HG12 0.04 0.01 -0.93 -0.04 1.49 0.58 2d7pA18 ILE 72 HG13 0.07 -0.10 -0.58 -0.04 1.21 0.56 2d7pA18 ILE 72 HG23 0.03 0.02 -0.30 -0.04 0.93 0.64 2d7pA18 ILE 72 HD13 0.01 0.01 -0.17 -0.04 0.88 0.68 2d7pA18 PRO 73 HA 0.21 0.02 0.43 -0.51 4.44 4.59 2d7pA18 PRO 73 HB2 -0.05 0.23 0.18 -0.04 2.28 2.60 2d7pA18 PRO 73 HB3 -0.50 0.02 0.09 -0.04 2.02 1.58 2d7pA18 PRO 73 HG2 0.02 -0.25 0.24 -0.04 2.03 2.01 2d7pA18 PRO 73 HG3 -0.03 0.13 0.05 -0.04 2.03 2.14 2d7pA18 PRO 73 HD2 0.09 0.07 0.31 -0.04 3.68 4.12 2d7pA18 PRO 73 HD3 0.16 0.18 0.18 -0.04 3.65 4.13 2d7pA18 HIS 74 H 0.47 0.35 0.35 -0.55 8.41 9.04 2d7pA18 HIS 74 HA 0.06 0.01 0.32 -0.75 4.63 4.27 2d7pA18 HIS 74 HB2 0.07 -0.08 0.18 -0.04 3.26 3.39 2d7pA18 HIS 74 HB3 0.04 0.01 0.02 -0.04 3.20 3.24 2d7pA18 HIS 74 HD2 0.03 -0.00 0.03 -0.04 6.97 6.98 2d7pA18 HIS 74 HE1 0.06 -0.03 0.07 -0.04 7.75 7.81 2d7pA18 GLU 75 H 0.24 -0.01 -0.20 -0.55 8.60 8.09 2d7pA18 GLU 75 HA 0.10 0.19 0.93 -0.75 4.29 4.75 2d7pA18 GLU 75 HB2 0.06 0.02 0.13 -0.04 2.09 2.26 2d7pA18 GLU 75 HB3 0.08 -0.03 -0.01 -0.04 1.99 1.98 2d7pA18 GLU 75 HG2 0.07 -0.13 0.03 -0.04 2.34 2.27 2d7pA18 GLU 75 HG3 0.01 0.25 -0.14 -0.04 2.34 2.43 2d7pA18 ASN 76 H 0.08 0.05 0.16 -0.55 8.53 8.27 2d7pA18 ASN 76 HA 0.11 0.20 0.61 -0.75 4.76 4.93 2d7pA18 ASN 76 HB2 0.05 -0.05 0.08 -0.04 2.88 2.93 2d7pA18 ASN 76 HB3 0.06 0.03 0.16 -0.04 2.79 3.00 2d7pA18 ASN 76 HD21 0.03 0.00 0.04 -0.04 7.03 7.06 2d7pA18 ASN 76 HD22 0.04 -0.02 0.06 -0.04 7.74 7.77 2d7pA18 GLY 77 H 0.10 0.23 0.22 -0.55 8.43 8.43 2d7pA18 GLY 77 HA2 0.08 -0.03 0.38 -0.51 4.01 3.93 2d7pA18 GLY 77 HA3 0.09 0.23 0.87 -0.51 4.01 4.69 2d7pA18 VAL 78 H 0.08 0.11 0.13 -0.55 8.24 8.01 2d7pA18 VAL 78 HA 0.13 0.29 0.75 -0.75 4.13 4.55 2d7pA18 VAL 78 HB 0.05 -0.04 0.17 -0.04 2.12 2.26 2d7pA18 VAL 78 HG13 0.06 0.04 -0.24 -0.04 0.97 0.79 2d7pA18 VAL 78 HG23 0.04 -0.03 -0.01 -0.04 0.95 0.92 2d7pA18 HIS 79 H 0.29 0.26 0.30 -0.55 8.41 8.71 2d7pA18 HIS 79 HA 0.01 0.19 0.49 -0.75 4.63 4.56 2d7pA18 HIS 79 HB2 -0.03 -0.02 0.01 -0.04 3.26 3.18 2d7pA18 HIS 79 HB3 -0.06 -0.12 -0.07 -0.04 3.20 2.91 2d7pA18 HIS 79 HD2 -0.06 -0.10 -0.14 -0.04 6.97 6.63 2d7pA18 HIS 79 HE1 0.03 0.17 -0.24 -0.04 7.75 7.67 2d7pA18 SER 80 H 0.08 0.27 0.17 -0.55 8.46 8.43 2d7pA18 SER 80 HA 0.06 0.22 0.76 -0.75 4.49 4.77 2d7pA18 SER 80 HB2 0.00 0.02 0.16 -0.04 3.95 4.10 2d7pA18 SER 80 HB3 -0.05 -0.02 -0.06 -0.04 3.93 3.76 2d7pA18 ILE 81 H 0.10 0.42 -0.02 -0.55 8.25 8.20 2d7pA18 ILE 81 HA 0.10 0.13 0.59 -0.75 4.18 4.25 2d7pA18 ILE 81 HB 0.29 -0.13 0.17 -0.04 1.89 2.18 2d7pA18 ILE 81 HG12 0.14 0.32 0.05 -0.04 1.49 1.95 2d7pA18 ILE 81 HG13 0.22 -0.01 -0.06 -0.04 1.21 1.33 2d7pA18 ILE 81 HG23 0.38 -0.01 -0.21 -0.04 0.93 1.05 2d7pA18 ILE 81 HD13 -0.07 -0.02 -0.26 -0.04 0.88 0.49 2d7pA18 ASP 82 H 0.14 0.87 0.33 -0.55 8.40 9.19 2d7pA18 ASP 82 HA 0.05 0.04 0.65 -0.75 4.63 4.62 2d7pA18 ASP 82 HB2 0.18 0.17 0.24 -0.04 2.71 3.25 2d7pA18 ASP 82 HB3 0.07 -0.03 -0.01 -0.04 2.70 2.70 2d7pA18 VAL 83 H -0.00 0.20 0.17 -0.55 8.24 8.06 2d7pA18 VAL 83 HA 0.06 0.30 0.90 -0.75 4.13 4.63 2d7pA18 VAL 83 HB 0.06 -0.01 0.09 -0.04 2.12 2.23 2d7pA18 VAL 83 HG13 0.15 0.01 -0.22 -0.04 0.97 0.87 2d7pA18 VAL 83 HG23 0.31 0.01 -0.23 -0.04 0.95 0.99 2d7pA18 LYS 84 H -0.03 0.57 0.25 -0.55 8.42 8.66 2d7pA18 LYS 84 HA -0.15 0.21 0.84 -0.75 4.32 4.46 2d7pA18 LYS 84 HB2 -0.10 0.09 0.08 -0.04 1.87 1.90 2d7pA18 LYS 84 HB3 -0.10 -0.16 -0.09 -0.04 1.79 1.40 2d7pA18 LYS 84 HG2 -0.70 0.01 -0.20 -0.04 1.46 0.53 2d7pA18 LYS 84 HG3 -0.34 0.04 -0.29 -0.04 1.46 0.82 2d7pA18 LYS 84 HD2 -0.07 0.05 -0.11 -0.04 1.69 1.52 2d7pA18 LYS 84 HD3 -0.07 0.00 -0.09 -0.04 1.68 1.48 2d7pA18 LYS 84 HE2 -0.03 -0.12 -0.12 -0.04 2.99 2.68 2d7pA18 LYS 84 HE3 -0.06 -0.02 -0.18 -0.04 2.99 2.68 2d7pA18 PHE 85 H 0.10 0.57 0.10 -0.55 8.34 8.55 2d7pA18 PHE 85 HA -0.01 0.18 0.87 -0.75 4.62 4.90 2d7pA18 PHE 85 HB2 0.02 0.04 -0.14 -0.04 3.15 3.02 2d7pA18 PHE 85 HB3 0.01 0.18 0.11 -0.04 3.06 3.32 2d7pA18 PHE 85 HD2 0.03 0.02 -0.18 -0.04 7.28 7.11 2d7pA18 PHE 85 HE2 0.04 -0.02 -0.31 -0.04 7.38 7.05 2d7pA18 PHE 85 HZ 0.03 -0.07 -0.25 -0.04 7.32 6.99 2d7pA18 ASN 86 H -0.30 0.49 0.10 -0.55 8.53 8.27 2d7pA18 ASN 86 HA -0.22 0.06 0.35 -0.75 4.76 4.19 2d7pA18 ASN 86 HB2 -0.88 -0.19 -0.03 -0.04 2.88 1.75 2d7pA18 ASN 86 HB3 -0.46 0.14 0.08 -0.04 2.79 2.51 2d7pA18 ASN 86 HD21 -0.29 -0.09 0.16 -0.04 7.03 6.77 2d7pA18 ASN 86 HD22 -0.13 0.04 0.06 -0.04 7.74 7.68 2d7pA18 GLY 87 H -0.08 -0.02 -0.42 -0.55 8.43 7.37 2d7pA18 GLY 87 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.67 2d7pA18 GLY 87 HA3 -0.02 0.14 0.55 -0.51 4.01 4.17 2d7pA18 ALA 88 H 0.04 -0.15 -0.22 -0.55 8.40 7.52 2d7pA18 ALA 88 HA 0.11 0.10 0.67 -0.75 4.34 4.46 2d7pA18 ALA 88 HB3 0.20 0.01 -0.06 -0.04 1.41 1.52 2d7pA18 HIS 89 H 0.21 0.15 0.08 -0.55 8.41 8.30 2d7pA18 HIS 89 HA 0.03 0.07 0.55 -0.75 4.63 4.52 2d7pA18 HIS 89 HB2 -0.00 -0.03 0.12 -0.04 3.26 3.30 2d7pA18 HIS 89 HB3 -0.03 0.15 -0.05 -0.04 3.20 3.24 2d7pA18 HIS 89 HD2 0.00 -0.03 -0.05 -0.04 6.97 6.85 2d7pA18 HIS 89 HE1 -0.03 -0.01 -0.10 -0.04 7.75 7.56 2d7pA18 ILE 90 H 0.01 0.28 0.27 -0.55 8.25 8.26 2d7pA18 ILE 90 HA 0.02 0.14 0.51 -0.75 4.18 4.10 2d7pA18 ILE 90 HB 0.04 0.21 -0.01 -0.04 1.89 2.08 2d7pA18 ILE 90 HG12 -0.03 0.09 0.08 -0.04 1.49 1.59 2d7pA18 ILE 90 HG13 -0.14 -0.19 -0.22 -0.04 1.21 0.61 2d7pA18 ILE 90 HG23 0.06 -0.00 -0.10 -0.04 0.93 0.85 2d7pA18 ILE 90 HD13 0.06 0.00 -0.22 -0.04 0.88 0.69 2d7pA18 PRO 91 HA -0.02 0.03 0.44 -0.51 4.44 4.38 2d7pA18 PRO 91 HB2 0.01 0.04 0.10 -0.04 2.28 2.39 2d7pA18 PRO 91 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2d7pA18 PRO 91 HG2 0.03 0.13 0.21 -0.04 2.03 2.36 2d7pA18 PRO 91 HG3 0.00 -0.02 0.15 -0.04 2.03 2.12 2d7pA18 PRO 91 HD2 0.01 0.26 0.16 -0.04 3.68 4.07 2d7pA18 PRO 91 HD3 -0.00 0.05 0.01 -0.04 3.65 3.67 2d7pA18 GLY 92 H -0.09 0.25 0.24 -0.55 8.43 8.29 2d7pA18 GLY 92 HA2 -0.06 -0.01 0.30 -0.51 4.01 3.73 2d7pA18 GLY 92 HA3 -0.07 0.19 0.81 -0.51 4.01 4.43 2d7pA18 SER 93 H -0.29 0.33 -0.05 -0.55 8.46 7.91 2d7pA18 SER 93 HA -0.60 -0.02 0.30 -0.75 4.49 3.42 2d7pA18 SER 93 HB2 -0.45 -0.05 0.10 -0.04 3.95 3.51 2d7pA18 SER 93 HB3 -0.18 0.14 0.15 -0.04 3.93 4.00 2d7pA18 PRO 94 HA -0.10 0.20 0.42 -0.51 4.44 4.45 2d7pA18 PRO 94 HB2 -0.00 -0.09 -0.25 -0.04 2.28 1.90 2d7pA18 PRO 94 HB3 -0.02 -0.00 -0.29 -0.04 2.02 1.67 2d7pA18 PRO 94 HG2 -0.04 0.04 0.01 -0.04 2.03 2.00 2d7pA18 PRO 94 HG3 -0.07 0.02 -0.01 -0.04 2.03 1.93 2d7pA18 PRO 94 HD2 -0.07 0.13 0.26 -0.04 3.68 3.96 2d7pA18 PRO 94 HD3 -0.05 0.05 0.15 -0.04 3.65 3.76 2d7pA18 PHE 95 H 0.02 0.33 0.21 -0.55 8.34 8.35 2d7pA18 PHE 95 HA 0.01 0.24 0.61 -0.75 4.62 4.72 2d7pA18 PHE 95 HB2 0.02 -0.10 0.14 -0.04 3.15 3.17 2d7pA18 PHE 95 HB3 -0.04 0.04 -0.09 -0.04 3.06 2.93 2d7pA18 PHE 95 HD2 0.02 0.00 -0.06 -0.04 7.28 7.20 2d7pA18 PHE 95 HE2 0.03 0.01 -0.12 -0.04 7.38 7.26 2d7pA18 PHE 95 HZ 0.02 0.08 -0.16 -0.04 7.32 7.22 2d7pA18 LYS 96 H 0.12 0.27 0.22 -0.55 8.42 8.48 2d7pA18 LYS 96 HA 0.07 0.18 0.48 -0.75 4.32 4.30 2d7pA18 LYS 96 HB2 0.05 -0.03 0.20 -0.04 1.87 2.06 2d7pA18 LYS 96 HB3 0.04 -0.01 -0.00 -0.04 1.79 1.78 2d7pA18 LYS 96 HG2 0.03 0.15 0.07 -0.04 1.46 1.66 2d7pA18 LYS 96 HG3 0.02 -0.03 0.03 -0.04 1.46 1.45 2d7pA18 LYS 96 HD2 0.04 0.09 -0.12 -0.04 1.69 1.65 2d7pA18 LYS 96 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 2d7pA18 LYS 96 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 2d7pA18 LYS 96 HE3 0.03 -0.04 -0.04 -0.04 2.99 2.90 2d7pA18 ILE 97 H 0.08 0.41 0.31 -0.55 8.25 8.50 2d7pA18 ILE 97 HA 0.02 0.24 0.93 -0.75 4.18 4.62 2d7pA18 ILE 97 HB 0.02 0.05 -0.06 -0.04 1.89 1.86 2d7pA18 ILE 97 HG12 0.07 0.14 0.10 -0.04 1.49 1.76 2d7pA18 ILE 97 HG13 0.02 -0.10 0.07 -0.04 1.21 1.16 2d7pA18 ILE 97 HG23 0.00 0.03 -0.20 -0.04 0.93 0.72 2d7pA18 ILE 97 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.77 2d7pA18 ARG 98 H 0.01 0.47 0.28 -0.55 8.46 8.67 2d7pA18 ARG 98 HA 0.03 0.05 0.74 -0.75 4.34 4.42 2d7pA18 ARG 98 HB2 0.02 0.04 0.08 -0.04 1.90 2.00 2d7pA18 ARG 98 HB3 0.01 -0.04 0.22 -0.04 1.80 1.96 2d7pA18 ARG 98 HG2 0.02 -0.01 -0.27 -0.04 1.67 1.37 2d7pA18 ARG 98 HG3 0.03 -0.02 -0.03 -0.04 1.67 1.60 2d7pA18 ARG 98 HD2 0.02 0.03 -0.01 -0.04 3.22 3.21 2d7pA18 ARG 98 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 2d7pA18 VAL 99 H 0.03 0.16 0.03 -0.55 8.24 7.91 2d7pA18 VAL 99 HA -0.00 0.29 0.75 -0.75 4.13 4.42 2d7pA18 VAL 99 HB -0.03 0.01 0.17 -0.04 2.12 2.23 2d7pA18 VAL 99 HG13 -0.01 0.05 -0.47 -0.04 0.97 0.51 2d7pA18 VAL 99 HG23 -0.15 -0.00 -0.19 -0.04 0.95 0.56 2d7pA18 GLY 100 H 0.01 0.81 0.20 -0.55 8.43 8.90 2d7pA18 GLY 100 HA2 0.02 0.07 0.52 -0.51 4.01 4.11 2d7pA18 GLY 100 HA3 0.01 0.03 0.40 -0.51 4.01 3.94 2d7pA18 GLU 101 H 0.01 0.16 0.17 -0.55 8.60 8.40 2d7pA18 GLU 101 HA 0.01 0.15 0.96 -0.75 4.29 4.66 2d7pA18 GLU 101 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 2d7pA18 GLU 101 HB3 0.01 -0.02 0.04 -0.04 1.99 1.99 2d7pA18 GLU 101 HG2 0.01 -0.08 0.08 -0.04 2.34 2.31 2d7pA18 GLU 101 HG3 0.01 0.10 -0.16 -0.04 2.34 2.25 2d7pA18 GLN 102 H 0.01 0.11 0.16 -0.55 8.47 8.21 2d7pA18 GLN 102 HA 0.00 0.08 0.47 -0.75 4.36 4.16 2d7pA18 GLN 102 HB2 0.00 0.23 0.10 -0.04 2.15 2.44 2d7pA18 GLN 102 HB3 0.00 -0.06 0.04 -0.04 2.02 1.97 2d7pA18 GLN 102 HG2 0.00 -0.06 -0.10 -0.04 2.40 2.20 2d7pA18 GLN 102 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2d7pA18 GLN 102 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2d7pA18 GLN 102 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 2d7pA18 SER 103 H 0.00 0.24 0.15 -0.55 8.46 8.30 2d7pA18 SER 103 HA 0.00 0.05 0.56 -0.75 4.49 4.35 2d7pA18 SER 103 HB2 0.00 0.00 -0.02 -0.04 3.95 3.89 2d7pA18 SER 103 HB3 0.00 0.13 -0.25 -0.04 3.93 3.77 2d7pA18 GLN 104 H 0.00 0.15 0.11 -0.55 8.47 8.18 2d7pA18 GLN 104 HA -0.00 0.14 0.77 -0.75 4.36 4.51 2d7pA18 GLN 104 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.22 2d7pA18 GLN 104 HB3 -0.00 0.04 -0.08 -0.04 2.02 1.94 2d7pA18 GLN 104 HG2 -0.00 0.05 -0.02 -0.04 2.40 2.38 2d7pA18 GLN 104 HG3 -0.00 -0.03 -0.08 -0.04 2.39 2.23 2d7pA18 GLN 104 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 2d7pA18 GLN 104 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 2d7pA18 ALA 105 H -0.00 0.23 0.10 -0.55 8.40 8.18 2d7pA18 ALA 105 HA -0.00 0.13 0.91 -0.75 4.34 4.63 2d7pA18 ALA 105 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 2d7pA18 GLY 106 H -0.00 0.17 -0.13 -0.55 8.43 7.92 2d7pA18 GLY 106 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 2d7pA18 GLY 106 HA3 -0.00 0.14 0.43 -0.51 4.01 4.06 2d7pA18 SER 107 H -0.00 0.13 0.08 -0.55 8.46 8.12 2d7pA18 SER 107 HA -0.00 0.02 0.49 -0.75 4.49 4.25 2d7pA18 SER 107 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 2d7pA18 SER 107 HB3 -0.00 0.01 0.19 -0.04 3.93 4.09 2d7pA18 GLY 108 H -0.00 0.13 0.16 -0.55 8.43 8.17 2d7pA18 GLY 108 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 2d7pA18 GLY 108 HA3 -0.00 0.19 0.80 -0.51 4.01 4.49 2d7pA18 PRO 109 HA -0.00 0.12 0.43 -0.51 4.44 4.47 2d7pA18 PRO 109 HB2 -0.00 0.04 0.03 -0.04 2.28 2.31 2d7pA18 PRO 109 HB3 -0.00 0.02 0.13 -0.04 2.02 2.12 2d7pA18 PRO 109 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 2d7pA18 PRO 109 HG3 -0.00 0.03 0.08 -0.04 2.03 2.11 2d7pA18 PRO 109 HD2 -0.00 0.14 0.22 -0.04 3.68 4.00 2d7pA18 PRO 109 HD3 -0.00 0.04 0.22 -0.04 3.65 3.87 2d7pA18 SER 110 H -0.00 0.10 -0.43 -0.55 8.46 7.57 2d7pA18 SER 110 HA -0.00 0.11 0.58 -0.75 4.49 4.42 2d7pA18 SER 110 HB2 -0.00 -0.03 -0.04 -0.04 3.95 3.84 2d7pA18 SER 110 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.85 2d7pA18 SER 111 H -0.00 0.19 0.03 -0.55 8.46 8.13 2d7pA18 SER 111 HA -0.00 0.11 0.78 -0.75 4.49 4.62 2d7pA18 SER 111 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 2d7pA18 SER 111 HB3 -0.00 0.00 0.16 -0.04 3.93 4.05 2d7pA18 GLY 112 H -0.00 0.20 0.06 -0.55 8.43 8.14 2d7pA18 GLY 112 HA2 -0.00 0.06 0.14 -0.51 4.01 3.69 2d7pA18 GLY 112 HA3 -0.00 0.18 0.43 -0.51 4.01 4.11