============================================================================= 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 16 1.000 0.658 0.296 -1.913 -99.200 -91.000 TYR 20 0.840 5.264 -8.915 0.398 -99.200 -91.000 TYR 28 0.840 15.374 -10.745 -1.233 -99.200 -91.000 TYR 34 0.840 0.466 -5.769 -6.074 -99.200 -91.000 PHE 55 1.000 -4.980 -4.086 2.140 -99.200 -91.000 PHE 61 1.000 -6.086 2.885 -4.155 -99.200 -91.000 PHE 78 1.000 2.078 -3.161 1.982 -99.200 -91.000 PHE 84 1.000 10.704 -14.457 5.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dzrA7 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.59 2dzrA7 GLY 1 HA3 0.00 -0.14 0.22 -0.51 4.01 3.58 2dzrA7 SER 2 H 0.00 0.01 0.06 -0.55 8.46 7.99 2dzrA7 SER 2 HA 0.00 0.08 0.43 -0.75 4.49 4.24 2dzrA7 SER 2 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.93 2dzrA7 SER 2 HB3 0.00 0.01 0.10 -0.04 3.93 3.99 2dzrA7 SER 3 H -0.00 0.07 0.14 -0.55 8.46 8.11 2dzrA7 SER 3 HA -0.00 0.16 0.35 -0.75 4.49 4.24 2dzrA7 SER 3 HB2 -0.00 0.02 0.12 -0.04 3.95 4.04 2dzrA7 SER 3 HB3 -0.00 -0.05 0.01 -0.04 3.93 3.84 2dzrA7 GLY 4 H -0.00 0.04 -0.08 -0.55 8.43 7.85 2dzrA7 GLY 4 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 2dzrA7 GLY 4 HA3 -0.00 0.19 0.69 -0.51 4.01 4.38 2dzrA7 SER 5 H -0.00 0.44 0.19 -0.55 8.46 8.54 2dzrA7 SER 5 HA -0.00 0.10 0.48 -0.75 4.49 4.32 2dzrA7 SER 5 HB2 -0.00 -0.02 -0.34 -0.04 3.95 3.56 2dzrA7 SER 5 HB3 -0.00 -0.02 -0.11 -0.04 3.93 3.76 2dzrA7 SER 6 H -0.00 0.31 0.18 -0.55 8.46 8.40 2dzrA7 SER 6 HA -0.00 0.08 0.41 -0.75 4.49 4.22 2dzrA7 SER 6 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.94 2dzrA7 SER 6 HB3 -0.00 0.24 -0.31 -0.04 3.93 3.82 2dzrA7 GLY 7 H -0.00 0.15 0.14 -0.55 8.43 8.17 2dzrA7 GLY 7 HA2 -0.00 0.20 0.67 -0.51 4.01 4.37 2dzrA7 GLY 7 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2dzrA7 LEU 8 H -0.00 0.21 0.17 -0.55 8.37 8.20 2dzrA7 LEU 8 HA -0.01 0.14 0.36 -0.75 4.35 4.09 2dzrA7 LEU 8 HB2 0.01 -0.08 0.22 -0.04 1.64 1.75 2dzrA7 LEU 8 HB3 0.01 0.06 0.06 -0.04 1.64 1.72 2dzrA7 LEU 8 HG 0.00 0.01 0.14 -0.04 1.64 1.75 2dzrA7 LEU 8 HD13 0.01 0.02 0.10 -0.04 0.93 1.02 2dzrA7 LEU 8 HD23 -0.00 0.03 0.03 -0.04 0.89 0.91 2dzrA7 ARG 9 H 0.01 0.12 -0.05 -0.55 8.46 7.99 2dzrA7 ARG 9 HA 0.01 0.08 0.28 -0.75 4.34 3.95 2dzrA7 ARG 9 HB2 0.00 -0.05 0.07 -0.04 1.90 1.88 2dzrA7 ARG 9 HB3 -0.01 0.07 -0.12 -0.04 1.80 1.70 2dzrA7 ARG 9 HG2 0.00 0.03 -0.03 -0.04 1.67 1.63 2dzrA7 ARG 9 HG3 -0.00 0.05 0.00 -0.04 1.67 1.68 2dzrA7 ARG 9 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.05 2dzrA7 ARG 9 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 2dzrA7 GLU 10 H -0.00 -0.01 -0.66 -0.55 8.60 7.37 2dzrA7 GLU 10 HA 0.00 0.05 0.40 -0.75 4.29 3.99 2dzrA7 GLU 10 HB2 -0.00 -0.20 0.17 -0.04 2.09 2.03 2dzrA7 GLU 10 HB3 -0.00 0.07 -0.04 -0.04 1.99 1.97 2dzrA7 GLU 10 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 2dzrA7 GLU 10 HG3 0.00 -0.06 0.05 -0.04 2.34 2.28 2dzrA7 GLN 11 H -0.01 0.65 0.05 -0.55 8.47 8.62 2dzrA7 GLN 11 HA -0.03 0.05 0.31 -0.75 4.36 3.94 2dzrA7 GLN 11 HB2 -0.02 0.05 0.19 -0.04 2.15 2.32 2dzrA7 GLN 11 HB3 -0.04 -0.01 -0.04 -0.04 2.02 1.88 2dzrA7 GLN 11 HG2 -0.02 0.01 -0.10 -0.04 2.40 2.25 2dzrA7 GLN 11 HG3 -0.01 -0.01 -0.29 -0.04 2.39 2.04 2dzrA7 GLN 11 HE21 -0.01 -0.10 -0.11 -0.04 6.97 6.72 2dzrA7 GLN 11 HE22 -0.01 0.03 -0.05 -0.04 7.69 7.62 2dzrA7 VAL 12 H -0.05 0.43 -0.06 -0.55 8.24 8.02 2dzrA7 VAL 12 HA -0.25 0.04 0.42 -0.75 4.13 3.59 2dzrA7 VAL 12 HB -0.02 0.03 0.07 -0.04 2.12 2.16 2dzrA7 VAL 12 HG13 -0.28 0.01 -0.06 -0.04 0.97 0.59 2dzrA7 VAL 12 HG23 -0.04 -0.02 -0.03 -0.04 0.95 0.82 2dzrA7 GLN 13 H -0.01 0.61 -0.10 -0.55 8.47 8.43 2dzrA7 GLN 13 HA 0.12 -0.07 0.31 -0.75 4.36 3.96 2dzrA7 GLN 13 HB2 0.01 0.11 0.24 -0.04 2.15 2.47 2dzrA7 GLN 13 HB3 0.05 -0.04 0.02 -0.04 2.02 2.01 2dzrA7 GLN 13 HG2 -0.07 -0.10 0.08 -0.04 2.40 2.28 2dzrA7 GLN 13 HG3 -0.02 0.10 0.07 -0.04 2.39 2.49 2dzrA7 GLN 13 HE21 0.02 0.03 0.04 -0.04 6.97 7.02 2dzrA7 GLN 13 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 2dzrA7 ASP 14 H -0.01 0.29 -0.97 -0.55 8.40 7.16 2dzrA7 ASP 14 HA 0.04 0.08 0.76 -0.75 4.63 4.76 2dzrA7 ASP 14 HB2 -0.00 0.19 0.12 -0.04 2.71 2.98 2dzrA7 ASP 14 HB3 -0.02 0.03 0.04 -0.04 2.70 2.70 2dzrA7 LEU 15 H -0.10 0.62 0.30 -0.55 8.37 8.65 2dzrA7 LEU 15 HA -0.09 0.02 0.39 -0.75 4.35 3.91 2dzrA7 LEU 15 HB2 -0.17 -0.00 0.09 -0.04 1.64 1.52 2dzrA7 LEU 15 HB3 -0.41 -0.05 0.28 -0.04 1.64 1.42 2dzrA7 LEU 15 HG -0.23 0.04 -0.23 -0.04 1.64 1.19 2dzrA7 LEU 15 HD13 -0.08 0.03 -0.03 -0.04 0.93 0.82 2dzrA7 LEU 15 HD23 -0.27 -0.02 -0.11 -0.04 0.89 0.45 2dzrA7 PHE 16 H -0.32 0.32 -0.04 -0.55 8.34 7.75 2dzrA7 PHE 16 HA -0.35 0.05 0.24 -0.75 4.62 3.81 2dzrA7 PHE 16 HB2 0.24 0.03 -0.08 -0.04 3.15 3.30 2dzrA7 PHE 16 HB3 0.40 -0.01 -0.11 -0.04 3.06 3.30 2dzrA7 PHE 16 HD2 0.30 -0.00 -0.11 -0.04 7.28 7.43 2dzrA7 PHE 16 HE2 0.26 -0.01 -0.09 -0.04 7.38 7.50 2dzrA7 PHE 16 HZ 0.28 0.02 -0.07 -0.04 7.32 7.51 2dzrA7 ASN 17 H 0.11 0.12 -0.81 -0.55 8.53 7.40 2dzrA7 ASN 17 HA -0.06 -0.06 0.36 -0.75 4.76 4.24 2dzrA7 ASN 17 HB2 0.08 0.12 0.31 -0.04 2.88 3.34 2dzrA7 ASN 17 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 2dzrA7 ASN 17 HD21 0.08 0.03 0.08 -0.04 7.03 7.18 2dzrA7 ASN 17 HD22 -0.05 -0.33 0.19 -0.04 7.74 7.50 2dzrA7 LYS 18 H -0.02 1.00 0.18 -0.55 8.42 9.03 2dzrA7 LYS 18 HA -0.02 -0.06 0.46 -0.75 4.32 3.95 2dzrA7 LYS 18 HB2 -0.03 0.03 0.09 -0.04 1.87 1.92 2dzrA7 LYS 18 HB3 -0.05 0.01 0.07 -0.04 1.79 1.78 2dzrA7 LYS 18 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 2dzrA7 LYS 18 HG3 -0.02 -0.04 -0.02 -0.04 1.46 1.34 2dzrA7 LYS 18 HD2 -0.04 -0.02 -0.09 -0.04 1.69 1.51 2dzrA7 LYS 18 HD3 -0.05 0.02 -0.19 -0.04 1.68 1.41 2dzrA7 LYS 18 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2dzrA7 LYS 18 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2dzrA7 LYS 19 H -0.12 0.81 0.05 -0.55 8.42 8.61 2dzrA7 LYS 19 HA -0.12 0.01 0.28 -0.75 4.32 3.74 2dzrA7 LYS 19 HB2 -0.42 0.01 -0.04 -0.04 1.87 1.38 2dzrA7 LYS 19 HB3 -0.43 -0.05 -0.07 -0.04 1.79 1.20 2dzrA7 LYS 19 HG2 -0.09 -0.07 -0.01 -0.04 1.46 1.24 2dzrA7 LYS 19 HG3 -0.06 -0.03 -0.12 -0.04 1.46 1.21 2dzrA7 LYS 19 HD2 -0.00 0.15 0.00 -0.04 1.69 1.79 2dzrA7 LYS 19 HD3 -0.06 -0.09 0.05 -0.04 1.68 1.53 2dzrA7 LYS 19 HE2 -0.03 -0.16 -0.05 -0.04 2.99 2.71 2dzrA7 LYS 19 HE3 0.00 0.42 0.03 -0.04 2.99 3.41 2dzrA7 TYR 20 H -0.09 0.33 -0.96 -0.55 8.29 7.03 2dzrA7 TYR 20 HA -0.16 -0.06 0.33 -0.75 4.56 3.92 2dzrA7 TYR 20 HB2 -0.15 0.19 0.14 -0.04 3.06 3.20 2dzrA7 TYR 20 HB3 -0.11 0.01 0.13 -0.04 2.98 2.97 2dzrA7 TYR 20 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.96 2dzrA7 TYR 20 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.75 2dzrA7 GLY 21 H -0.01 0.39 0.08 -0.55 8.43 8.34 2dzrA7 GLY 21 HA2 -0.27 -0.13 0.29 -0.51 4.01 3.39 2dzrA7 GLY 21 HA3 -0.17 0.15 0.19 -0.51 4.01 3.66 2dzrA7 GLU 22 H -0.13 0.30 -0.78 -0.55 8.60 7.45 2dzrA7 GLU 22 HA -0.12 0.12 0.55 -0.75 4.29 4.09 2dzrA7 GLU 22 HB2 -0.08 0.22 0.19 -0.04 2.09 2.37 2dzrA7 GLU 22 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.90 2dzrA7 GLU 22 HG2 -0.07 -0.00 -0.04 -0.04 2.34 2.18 2dzrA7 GLU 22 HG3 -0.09 0.01 -0.11 -0.04 2.34 2.11 2dzrA7 ALA 23 H -0.12 0.46 0.22 -0.55 8.40 8.42 2dzrA7 ALA 23 HA -0.05 0.03 0.40 -0.75 4.34 3.96 2dzrA7 ALA 23 HB3 -0.04 -0.04 0.00 -0.04 1.41 1.29 2dzrA7 LEU 24 H -0.30 0.29 -0.70 -0.55 8.37 7.11 2dzrA7 LEU 24 HA -0.26 0.25 0.87 -0.75 4.35 4.46 2dzrA7 LEU 24 HB2 -0.58 -0.05 -0.03 -0.04 1.64 0.93 2dzrA7 LEU 24 HB3 -1.05 -0.10 0.04 -0.04 1.64 0.49 2dzrA7 LEU 24 HG -0.81 0.08 -0.22 -0.04 1.64 0.65 2dzrA7 LEU 24 HD13 -0.83 -0.04 -0.12 -0.04 0.93 -0.10 2dzrA7 LEU 24 HD23 -0.32 0.02 -0.14 -0.04 0.89 0.41 2dzrA7 GLY 25 H -0.22 0.19 -0.10 -0.55 8.43 7.74 2dzrA7 GLY 25 HA2 -0.11 0.02 0.47 -0.51 4.01 3.88 2dzrA7 GLY 25 HA3 -0.08 -0.02 0.74 -0.51 4.01 4.13 2dzrA7 ILE 26 H -0.40 -0.05 -0.26 -0.55 8.25 7.00 2dzrA7 ILE 26 HA -0.36 -0.08 0.31 -0.75 4.18 3.30 2dzrA7 ILE 26 HB -0.52 0.04 0.12 -0.04 1.89 1.49 2dzrA7 ILE 26 HG12 -0.48 -0.09 0.04 -0.04 1.49 0.92 2dzrA7 ILE 26 HG13 -0.47 0.06 -0.01 -0.04 1.21 0.75 2dzrA7 ILE 26 HG23 -1.65 -0.02 -0.05 -0.04 0.93 -0.83 2dzrA7 ILE 26 HD13 -0.27 -0.00 -0.03 -0.04 0.88 0.54 2dzrA7 LYS 27 H -0.57 -0.10 0.21 -0.55 8.42 7.41 2dzrA7 LYS 27 HA -0.14 0.29 0.90 -0.75 4.32 4.61 2dzrA7 LYS 27 HB2 -0.03 -0.09 0.12 -0.04 1.87 1.82 2dzrA7 LYS 27 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 2dzrA7 LYS 27 HG2 -0.08 0.25 -0.08 -0.04 1.46 1.51 2dzrA7 LYS 27 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 2dzrA7 LYS 27 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.58 2dzrA7 LYS 27 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 2dzrA7 LYS 27 HE2 -0.04 0.10 0.00 -0.04 2.99 3.02 2dzrA7 LYS 27 HE3 -0.02 -0.07 0.00 -0.04 2.99 2.87 2dzrA7 TYR 28 H -0.73 -0.13 0.13 -0.55 8.29 7.01 2dzrA7 TYR 28 HA -0.01 0.19 0.63 -0.75 4.56 4.62 2dzrA7 TYR 28 HB2 -0.01 0.12 0.02 -0.04 3.06 3.16 2dzrA7 TYR 28 HB3 -0.01 -0.02 0.07 -0.04 2.98 2.98 2dzrA7 TYR 28 HD2 -0.01 0.07 -0.23 -0.04 7.15 6.94 2dzrA7 TYR 28 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 2dzrA7 PRO 29 HA 0.04 0.11 0.54 -0.51 4.44 4.62 2dzrA7 PRO 29 HB2 0.05 0.00 -0.03 -0.04 2.28 2.27 2dzrA7 PRO 29 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 2dzrA7 PRO 29 HG2 0.06 -0.01 0.10 -0.04 2.03 2.14 2dzrA7 PRO 29 HG3 0.04 0.07 0.08 -0.04 2.03 2.17 2dzrA7 PRO 29 HD2 0.15 0.04 0.18 -0.04 3.68 4.01 2dzrA7 PRO 29 HD3 0.09 0.17 0.22 -0.04 3.65 4.09 2dzrA7 VAL 30 H 0.08 0.25 0.20 -0.55 8.24 8.22 2dzrA7 VAL 30 HA 0.15 0.12 0.88 -0.75 4.13 4.53 2dzrA7 VAL 30 HB 0.26 0.06 -0.00 -0.04 2.12 2.40 2dzrA7 VAL 30 HG13 0.18 0.01 0.06 -0.04 0.97 1.18 2dzrA7 VAL 30 HG23 0.12 0.06 -0.14 -0.04 0.95 0.95 2dzrA7 GLN 31 H 0.06 0.07 0.13 -0.55 8.47 8.19 2dzrA7 GLN 31 HA -0.07 0.15 0.65 -0.75 4.36 4.35 2dzrA7 GLN 31 HB2 -0.00 -0.02 0.09 -0.04 2.15 2.17 2dzrA7 GLN 31 HB3 -0.08 -0.01 -0.03 -0.04 2.02 1.86 2dzrA7 GLN 31 HG2 0.01 0.06 0.01 -0.04 2.40 2.43 2dzrA7 GLN 31 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 2dzrA7 GLN 31 HE21 0.06 0.04 0.02 -0.04 6.97 7.05 2dzrA7 GLN 31 HE22 0.05 -0.04 0.01 -0.04 7.69 7.67 2dzrA7 VAL 32 H -0.40 0.14 0.17 -0.55 8.24 7.60 2dzrA7 VAL 32 HA -1.00 0.32 0.89 -0.75 4.13 3.58 2dzrA7 VAL 32 HB -0.97 -0.08 0.03 -0.04 2.12 1.06 2dzrA7 VAL 32 HG13 -0.43 -0.02 -0.28 -0.04 0.97 0.19 2dzrA7 VAL 32 HG23 -0.63 0.04 -0.29 -0.04 0.95 0.03 2dzrA7 PRO 33 HA -0.12 0.05 0.50 -0.51 4.44 4.36 2dzrA7 PRO 33 HB2 -0.01 -0.09 0.16 -0.04 2.28 2.29 2dzrA7 PRO 33 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2dzrA7 PRO 33 HG2 0.02 0.06 0.03 -0.04 2.03 2.10 2dzrA7 PRO 33 HG3 0.05 0.10 0.03 -0.04 2.03 2.17 2dzrA7 PRO 33 HD2 -0.36 0.16 0.06 -0.04 3.68 3.50 2dzrA7 PRO 33 HD3 -0.37 0.30 0.17 -0.04 3.65 3.70 2dzrA7 TYR 34 H -0.27 0.58 0.15 -0.55 8.29 8.21 2dzrA7 TYR 34 HA -0.02 0.15 0.26 -0.75 4.56 4.19 2dzrA7 TYR 34 HB2 -0.02 -0.09 0.18 -0.04 3.06 3.09 2dzrA7 TYR 34 HB3 -0.03 -0.00 -0.01 -0.04 2.98 2.89 2dzrA7 TYR 34 HD2 -0.01 -0.01 0.02 -0.04 7.15 7.11 2dzrA7 TYR 34 HE2 0.08 0.02 -0.00 -0.04 6.85 6.91 2dzrA7 LYS 35 H 0.11 0.12 -0.05 -0.55 8.42 8.05 2dzrA7 LYS 35 HA 0.03 0.10 0.37 -0.75 4.32 4.07 2dzrA7 LYS 35 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 2dzrA7 LYS 35 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 2dzrA7 LYS 35 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2dzrA7 LYS 35 HG3 0.02 0.03 0.02 -0.04 1.46 1.48 2dzrA7 LYS 35 HD2 0.01 0.01 -0.13 -0.04 1.69 1.53 2dzrA7 LYS 35 HD3 0.00 -0.03 -0.12 -0.04 1.68 1.50 2dzrA7 LYS 35 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2dzrA7 LYS 35 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2dzrA7 ARG 36 H 0.02 0.08 -0.13 -0.55 8.46 7.88 2dzrA7 ARG 36 HA 0.01 0.02 0.37 -0.75 4.34 3.98 2dzrA7 ARG 36 HB2 0.02 0.14 0.04 -0.04 1.90 2.05 2dzrA7 ARG 36 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 2dzrA7 ARG 36 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 2dzrA7 ARG 36 HG3 0.01 -0.04 0.05 -0.04 1.67 1.65 2dzrA7 ARG 36 HD2 0.03 0.06 0.02 -0.04 3.22 3.28 2dzrA7 ARG 36 HD3 0.02 0.00 0.02 -0.04 3.22 3.23 2dzrA7 ILE 37 H 0.02 0.37 -0.55 -0.55 8.25 7.55 2dzrA7 ILE 37 HA 0.05 0.21 0.55 -0.75 4.18 4.23 2dzrA7 ILE 37 HB 0.06 -0.03 0.15 -0.04 1.89 2.03 2dzrA7 ILE 37 HG12 0.10 -0.11 0.06 -0.04 1.49 1.49 2dzrA7 ILE 37 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 2dzrA7 ILE 37 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.91 2dzrA7 ILE 37 HD13 -0.01 -0.05 -0.27 -0.04 0.88 0.51 2dzrA7 LYS 38 H 0.00 0.48 -0.19 -0.55 8.42 8.16 2dzrA7 LYS 38 HA -0.10 0.05 0.56 -0.75 4.32 4.08 2dzrA7 LYS 38 HB2 -0.01 0.04 0.14 -0.04 1.87 1.99 2dzrA7 LYS 38 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 2dzrA7 LYS 38 HG2 -0.08 0.03 0.07 -0.04 1.46 1.44 2dzrA7 LYS 38 HG3 -0.09 -0.07 0.02 -0.04 1.46 1.27 2dzrA7 LYS 38 HD2 -0.06 -0.09 -0.02 -0.04 1.69 1.47 2dzrA7 LYS 38 HD3 -0.04 -0.00 -0.02 -0.04 1.68 1.58 2dzrA7 LYS 38 HE2 -0.06 0.05 -0.00 -0.04 2.99 2.93 2dzrA7 LYS 38 HE3 -0.08 -0.05 -0.01 -0.04 2.99 2.82 2dzrA7 SER 39 H -0.01 0.32 -0.03 -0.55 8.46 8.20 2dzrA7 SER 39 HA -0.02 0.07 0.57 -0.75 4.49 4.35 2dzrA7 SER 39 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 2dzrA7 SER 39 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 2dzrA7 ASN 40 H 0.00 0.84 0.06 -0.55 8.53 8.89 2dzrA7 ASN 40 HA 0.00 0.22 1.03 -0.75 4.76 5.26 2dzrA7 ASN 40 HB2 0.01 -0.04 0.03 -0.04 2.88 2.84 2dzrA7 ASN 40 HB3 0.02 -0.02 0.16 -0.04 2.79 2.92 2dzrA7 ASN 40 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 2dzrA7 ASN 40 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 2dzrA7 PRO 41 HA 0.05 0.30 0.57 -0.51 4.44 4.85 2dzrA7 PRO 41 HB2 0.07 -0.01 -0.00 -0.04 2.28 2.30 2dzrA7 PRO 41 HB3 -0.08 0.09 0.10 -0.04 2.02 2.09 2dzrA7 PRO 41 HG2 0.01 -0.02 0.06 -0.04 2.03 2.03 2dzrA7 PRO 41 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 2dzrA7 PRO 41 HD2 0.01 -0.02 0.24 -0.04 3.68 3.86 2dzrA7 PRO 41 HD3 -0.02 0.35 0.09 -0.04 3.65 4.03 2dzrA7 GLY 42 H 0.04 0.08 -0.16 -0.55 8.43 7.84 2dzrA7 GLY 42 HA2 0.05 0.08 0.30 -0.51 4.01 3.92 2dzrA7 GLY 42 HA3 0.03 -0.02 0.21 -0.51 4.01 3.73 2dzrA7 SER 43 H 0.05 0.14 -0.60 -0.55 8.46 7.50 2dzrA7 SER 43 HA 0.05 -0.06 0.28 -0.75 4.49 4.01 2dzrA7 SER 43 HB2 0.07 0.34 0.10 -0.04 3.95 4.42 2dzrA7 SER 43 HB3 0.07 -0.02 -0.03 -0.04 3.93 3.92 2dzrA7 VAL 44 H 0.10 0.20 -0.07 -0.55 8.24 7.92 2dzrA7 VAL 44 HA 0.00 0.51 1.10 -0.75 4.13 4.99 2dzrA7 VAL 44 HB 0.04 -0.09 0.03 -0.04 2.12 2.06 2dzrA7 VAL 44 HG13 -0.16 -0.03 -0.25 -0.04 0.97 0.48 2dzrA7 VAL 44 HG23 0.26 0.03 -0.18 -0.04 0.95 1.02 2dzrA7 ILE 45 H -0.12 0.34 0.26 -0.55 8.25 8.18 2dzrA7 ILE 45 HA -0.36 0.15 0.77 -0.75 4.18 3.98 2dzrA7 ILE 45 HB -0.12 -0.02 0.07 -0.04 1.89 1.78 2dzrA7 ILE 45 HG12 -0.02 0.11 -0.12 -0.04 1.49 1.42 2dzrA7 ILE 45 HG13 -0.04 0.05 0.09 -0.04 1.21 1.26 2dzrA7 ILE 45 HG23 -0.07 -0.02 -0.02 -0.04 0.93 0.79 2dzrA7 ILE 45 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 2dzrA7 ILE 46 H -1.25 0.19 0.22 -0.55 8.25 6.86 2dzrA7 ILE 46 HA -0.57 0.40 1.01 -0.75 4.18 4.26 2dzrA7 ILE 46 HB -1.83 -0.03 0.10 -0.04 1.89 0.09 2dzrA7 ILE 46 HG12 -2.27 0.05 -0.20 -0.04 1.49 -0.97 2dzrA7 ILE 46 HG13 -1.68 0.03 -0.40 -0.04 1.21 -0.88 2dzrA7 ILE 46 HG23 -0.17 -0.01 -0.18 -0.04 0.93 0.52 2dzrA7 ILE 46 HD13 -0.82 -0.02 -0.15 -0.04 0.88 -0.15 2dzrA7 GLU 47 H -0.11 0.64 0.34 -0.55 8.60 8.94 2dzrA7 GLU 47 HA -0.03 0.13 0.89 -0.75 4.29 4.52 2dzrA7 GLU 47 HB2 -0.04 0.12 -0.03 -0.04 2.09 2.09 2dzrA7 GLU 47 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.96 2dzrA7 GLU 47 HG2 -0.05 0.18 -0.14 -0.04 2.34 2.29 2dzrA7 GLU 47 HG3 -0.04 -0.00 -0.13 -0.04 2.34 2.13 2dzrA7 GLY 48 H 0.01 0.15 0.10 -0.55 8.43 8.14 2dzrA7 GLY 48 HA2 0.02 -0.00 0.27 -0.51 4.01 3.79 2dzrA7 GLY 48 HA3 0.04 0.37 0.31 -0.51 4.01 4.22 2dzrA7 LEU 49 H 0.05 -0.07 -0.51 -0.55 8.37 7.29 2dzrA7 LEU 49 HA 0.09 0.02 0.20 -0.75 4.35 3.91 2dzrA7 LEU 49 HB2 0.07 -0.12 -0.05 -0.04 1.64 1.49 2dzrA7 LEU 49 HB3 0.05 0.34 0.03 -0.04 1.64 2.02 2dzrA7 LEU 49 HG 0.16 -0.07 -0.18 -0.04 1.64 1.50 2dzrA7 LEU 49 HD13 0.17 0.05 -0.27 -0.04 0.93 0.84 2dzrA7 LEU 49 HD23 0.27 -0.01 -0.06 -0.04 0.89 1.05 2dzrA7 PRO 50 HA 0.01 0.16 0.51 -0.51 4.44 4.61 2dzrA7 PRO 50 HB2 -0.02 0.06 -0.03 -0.04 2.28 2.25 2dzrA7 PRO 50 HB3 0.00 0.03 0.07 -0.04 2.02 2.07 2dzrA7 PRO 50 HG2 -0.04 -0.01 -0.07 -0.04 2.03 1.87 2dzrA7 PRO 50 HG3 0.01 0.02 -0.26 -0.04 2.03 1.76 2dzrA7 PRO 50 HD2 0.02 0.15 0.13 -0.04 3.68 3.95 2dzrA7 PRO 50 HD3 0.06 0.10 0.12 -0.04 3.65 3.90 2dzrA7 PRO 51 HA -0.01 0.06 0.54 -0.51 4.44 4.52 2dzrA7 PRO 51 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 2dzrA7 PRO 51 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 2dzrA7 PRO 51 HG2 -0.01 0.01 0.11 -0.04 2.03 2.11 2dzrA7 PRO 51 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2dzrA7 PRO 51 HD2 -0.01 0.08 0.19 -0.04 3.68 3.90 2dzrA7 PRO 51 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00 2dzrA7 GLY 52 H -0.02 0.18 0.11 -0.55 8.43 8.15 2dzrA7 GLY 52 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.76 2dzrA7 GLY 52 HA3 -0.04 0.15 0.69 -0.51 4.01 4.30 2dzrA7 ILE 53 H -0.06 0.37 -0.38 -0.55 8.25 7.63 2dzrA7 ILE 53 HA -0.29 0.18 0.92 -0.75 4.18 4.24 2dzrA7 ILE 53 HB -0.13 0.05 0.03 -0.04 1.89 1.80 2dzrA7 ILE 53 HG12 -0.24 -0.00 -0.26 -0.04 1.49 0.95 2dzrA7 ILE 53 HG13 -0.12 0.01 -0.50 -0.04 1.21 0.56 2dzrA7 ILE 53 HG23 -0.66 -0.00 -0.07 -0.04 0.93 0.16 2dzrA7 ILE 53 HD13 -0.11 -0.06 0.01 -0.04 0.88 0.68 2dzrA7 PRO 54 HA 0.06 0.12 0.44 -0.51 4.44 4.56 2dzrA7 PRO 54 HB2 0.08 0.06 -0.05 -0.04 2.28 2.32 2dzrA7 PRO 54 HB3 0.04 0.01 0.03 -0.04 2.02 2.06 2dzrA7 PRO 54 HG2 0.14 0.02 -0.08 -0.04 2.03 2.07 2dzrA7 PRO 54 HG3 0.04 0.03 -0.03 -0.04 2.03 2.02 2dzrA7 PRO 54 HD2 -0.14 0.07 0.11 -0.04 3.68 3.69 2dzrA7 PRO 54 HD3 -0.06 0.27 -0.10 -0.04 3.65 3.72 2dzrA7 PHE 55 H 0.19 0.13 0.09 -0.55 8.34 8.20 2dzrA7 PHE 55 HA 0.02 0.12 0.59 -0.75 4.62 4.60 2dzrA7 PHE 55 HB2 -0.06 0.18 0.17 -0.04 3.15 3.40 2dzrA7 PHE 55 HB3 -0.03 -0.06 0.28 -0.04 3.06 3.21 2dzrA7 PHE 55 HD2 -0.14 0.00 -0.06 -0.04 7.28 7.04 2dzrA7 PHE 55 HE2 -0.17 0.01 0.01 -0.04 7.38 7.20 2dzrA7 PHE 55 HZ -0.14 0.05 0.14 -0.04 7.32 7.34 2dzrA7 ARG 56 H 0.38 0.41 0.14 -0.55 8.46 8.83 2dzrA7 ARG 56 HA -0.30 0.19 0.60 -0.75 4.34 4.07 2dzrA7 ARG 56 HB2 0.12 0.04 -0.19 -0.04 1.90 1.83 2dzrA7 ARG 56 HB3 -0.21 -0.15 0.08 -0.04 1.80 1.48 2dzrA7 ARG 56 HG2 -0.07 -0.02 -0.85 -0.04 1.67 0.69 2dzrA7 ARG 56 HG3 -0.02 -0.05 -0.16 -0.04 1.67 1.40 2dzrA7 ARG 56 HD2 -0.20 -0.12 0.07 -0.04 3.22 2.92 2dzrA7 ARG 56 HD3 -0.45 0.23 0.22 -0.04 3.22 3.18 2dzrA7 LYS 57 H -0.26 0.12 0.09 -0.55 8.42 7.81 2dzrA7 LYS 57 HA -0.18 0.17 0.42 -0.75 4.32 3.98 2dzrA7 LYS 57 HB2 -0.22 0.07 0.12 -0.04 1.87 1.80 2dzrA7 LYS 57 HB3 -0.28 -0.20 0.01 -0.04 1.79 1.29 2dzrA7 LYS 57 HG2 -0.47 0.06 0.08 -0.04 1.46 1.09 2dzrA7 LYS 57 HG3 -0.13 0.07 -0.00 -0.04 1.46 1.35 2dzrA7 LYS 57 HD2 -0.20 -0.02 -0.02 -0.04 1.69 1.40 2dzrA7 LYS 57 HD3 -0.20 -0.00 -0.00 -0.04 1.68 1.43 2dzrA7 LYS 57 HE2 -0.31 -0.11 0.04 -0.04 2.99 2.56 2dzrA7 LYS 57 HE3 -0.86 0.06 0.04 -0.04 2.99 2.19 2dzrA7 PRO 58 HA -0.18 0.18 0.48 -0.51 4.44 4.42 2dzrA7 PRO 58 HB2 0.07 -0.01 0.01 -0.04 2.28 2.30 2dzrA7 PRO 58 HB3 0.28 0.06 0.05 -0.04 2.02 2.37 2dzrA7 PRO 58 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 2dzrA7 PRO 58 HG3 0.28 0.08 -0.07 -0.04 2.03 2.29 2dzrA7 PRO 58 HD2 -0.24 0.04 0.20 -0.04 3.68 3.64 2dzrA7 PRO 58 HD3 0.05 0.24 0.19 -0.04 3.65 4.09 2dzrA7 CYS 59 H -0.23 0.11 -0.22 -0.55 8.50 7.62 2dzrA7 CYS 59 HA -0.08 0.08 0.37 -0.75 4.58 4.20 2dzrA7 CYS 59 HB2 -0.15 -0.01 0.07 -0.04 2.97 2.84 2dzrA7 CYS 59 HB3 -0.15 0.02 -0.05 -0.04 2.97 2.76 2dzrA7 THR 60 H -0.39 0.20 -0.61 -0.55 8.28 6.93 2dzrA7 THR 60 HA -0.06 0.12 0.59 -0.75 4.39 4.29 2dzrA7 THR 60 HB -0.07 -0.00 0.07 -0.04 4.32 4.28 2dzrA7 THR 60 HG23 -0.20 -0.04 -0.08 -0.04 1.22 0.86 2dzrA7 PHE 61 H -0.07 0.43 -0.63 -0.55 8.34 7.52 2dzrA7 PHE 61 HA 0.02 0.13 0.92 -0.75 4.62 4.94 2dzrA7 PHE 61 HB2 0.05 0.05 0.13 -0.04 3.15 3.33 2dzrA7 PHE 61 HB3 0.04 -0.10 -0.09 -0.04 3.06 2.87 2dzrA7 PHE 61 HD2 0.09 0.02 -0.33 -0.04 7.28 7.02 2dzrA7 PHE 61 HE2 0.09 0.03 -0.15 -0.04 7.38 7.31 2dzrA7 PHE 61 HZ 0.04 0.01 -0.20 -0.04 7.32 7.12 2dzrA7 GLY 62 H 0.13 0.13 0.14 -0.55 8.43 8.29 2dzrA7 GLY 62 HA2 0.06 0.19 0.49 -0.51 4.01 4.23 2dzrA7 GLY 62 HA3 0.05 0.03 0.36 -0.51 4.01 3.94 2dzrA7 SER 63 H 0.03 0.22 0.18 -0.55 8.46 8.34 2dzrA7 SER 63 HA 0.03 0.04 0.36 -0.75 4.49 4.17 2dzrA7 SER 63 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2dzrA7 SER 63 HB3 0.02 0.02 0.17 -0.04 3.93 4.10 2dzrA7 GLN 64 H 0.02 0.04 -0.36 -0.55 8.47 7.63 2dzrA7 GLN 64 HA 0.01 0.10 0.39 -0.75 4.36 4.10 2dzrA7 GLN 64 HB2 0.01 -0.01 0.07 -0.04 2.15 2.17 2dzrA7 GLN 64 HB3 0.01 -0.02 0.04 -0.04 2.02 2.01 2dzrA7 GLN 64 HG2 -0.01 0.07 -0.10 -0.04 2.40 2.32 2dzrA7 GLN 64 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 2dzrA7 GLN 64 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 2dzrA7 GLN 64 HE22 0.00 0.02 -0.00 -0.04 7.69 7.66 2dzrA7 ASN 65 H 0.02 0.01 -0.10 -0.55 8.53 7.91 2dzrA7 ASN 65 HA -0.05 0.10 0.29 -0.75 4.76 4.34 2dzrA7 ASN 65 HB2 0.07 -0.03 0.08 -0.04 2.88 2.96 2dzrA7 ASN 65 HB3 -0.22 0.08 -0.03 -0.04 2.79 2.57 2dzrA7 ASN 65 HD21 0.04 -0.22 0.16 -0.04 7.03 6.97 2dzrA7 ASN 65 HD22 0.01 0.10 0.07 -0.04 7.74 7.89 2dzrA7 LEU 66 H 0.06 0.63 -0.44 -0.55 8.37 8.07 2dzrA7 LEU 66 HA 0.09 0.04 0.39 -0.75 4.35 4.12 2dzrA7 LEU 66 HB2 0.04 0.04 0.10 -0.04 1.64 1.78 2dzrA7 LEU 66 HB3 0.04 -0.09 -0.08 -0.04 1.64 1.46 2dzrA7 LEU 66 HG 0.14 0.20 -0.37 -0.04 1.64 1.57 2dzrA7 LEU 66 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 2dzrA7 LEU 66 HD23 0.19 0.03 -0.03 -0.04 0.89 1.03 2dzrA7 GLU 67 H 0.01 0.77 0.11 -0.55 8.60 8.95 2dzrA7 GLU 67 HA -0.00 -0.06 0.29 -0.75 4.29 3.76 2dzrA7 GLU 67 HB2 0.00 0.13 0.22 -0.04 2.09 2.40 2dzrA7 GLU 67 HB3 -0.00 0.00 -0.04 -0.04 1.99 1.91 2dzrA7 GLU 67 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.33 2dzrA7 GLU 67 HG3 0.00 -0.05 0.06 -0.04 2.34 2.31 2dzrA7 ARG 68 H -0.00 0.29 -0.93 -0.55 8.46 7.27 2dzrA7 ARG 68 HA -0.01 0.00 0.49 -0.75 4.34 4.07 2dzrA7 ARG 68 HB2 -0.03 0.25 0.14 -0.04 1.90 2.22 2dzrA7 ARG 68 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 2dzrA7 ARG 68 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 2dzrA7 ARG 68 HG3 -0.01 0.13 -0.02 -0.04 1.67 1.73 2dzrA7 ARG 68 HD2 -0.03 -0.15 -0.43 -0.04 3.22 2.58 2dzrA7 ARG 68 HD3 -0.05 0.04 -0.05 -0.04 3.22 3.12 2dzrA7 ILE 69 H 0.00 0.50 0.19 -0.55 8.25 8.40 2dzrA7 ILE 69 HA 0.04 0.04 0.37 -0.75 4.18 3.88 2dzrA7 ILE 69 HB 0.05 0.00 0.27 -0.04 1.89 2.16 2dzrA7 ILE 69 HG12 0.23 0.02 -0.01 -0.04 1.49 1.70 2dzrA7 ILE 69 HG13 0.01 0.05 0.08 -0.04 1.21 1.30 2dzrA7 ILE 69 HG23 -0.03 -0.03 -0.15 -0.04 0.93 0.68 2dzrA7 ILE 69 HD13 0.28 -0.02 -0.11 -0.04 0.88 0.99 2dzrA7 LEU 70 H -0.03 0.33 -0.08 -0.55 8.37 8.04 2dzrA7 LEU 70 HA -0.06 0.01 0.26 -0.75 4.35 3.81 2dzrA7 LEU 70 HB2 -0.02 0.08 -0.08 -0.04 1.64 1.57 2dzrA7 LEU 70 HB3 -0.04 0.01 0.00 -0.04 1.64 1.57 2dzrA7 LEU 70 HG -0.05 0.01 -0.06 -0.04 1.64 1.50 2dzrA7 LEU 70 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2dzrA7 LEU 70 HD23 -0.12 -0.02 -0.20 -0.04 0.89 0.51 2dzrA7 ALA 71 H -0.01 0.18 -1.18 -0.55 8.40 6.84 2dzrA7 ALA 71 HA -0.01 -0.00 0.50 -0.75 4.34 4.08 2dzrA7 ALA 71 HB3 -0.00 0.01 0.25 -0.04 1.41 1.62 2dzrA7 VAL 72 H 0.01 0.55 0.19 -0.55 8.24 8.44 2dzrA7 VAL 72 HA 0.01 0.09 0.72 -0.75 4.13 4.20 2dzrA7 VAL 72 HB 0.03 0.01 0.18 -0.04 2.12 2.29 2dzrA7 VAL 72 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.91 2dzrA7 VAL 72 HG23 0.04 0.05 -0.01 -0.04 0.95 0.99 2dzrA7 ALA 73 H 0.00 0.26 -0.98 -0.55 8.40 7.14 2dzrA7 ALA 73 HA 0.03 -0.05 0.17 -0.75 4.34 3.73 2dzrA7 ALA 73 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.35 2dzrA7 ASP 74 H 0.01 0.05 -0.70 -0.55 8.40 7.21 2dzrA7 ASP 74 HA 0.01 0.09 0.38 -0.75 4.63 4.36 2dzrA7 ASP 74 HB2 0.01 0.00 0.02 -0.04 2.71 2.70 2dzrA7 ASP 74 HB3 0.01 -0.01 -0.14 -0.04 2.70 2.52 2dzrA7 LYS 75 H 0.03 0.04 -0.07 -0.55 8.42 7.86 2dzrA7 LYS 75 HA 0.03 -0.05 0.36 -0.75 4.32 3.90 2dzrA7 LYS 75 HB2 0.04 0.11 0.11 -0.04 1.87 2.09 2dzrA7 LYS 75 HB3 0.03 -0.05 0.12 -0.04 1.79 1.86 2dzrA7 LYS 75 HG2 0.02 -0.13 0.06 -0.04 1.46 1.37 2dzrA7 LYS 75 HG3 0.02 -0.06 0.11 -0.04 1.46 1.49 2dzrA7 LYS 75 HD2 0.02 0.05 0.04 -0.04 1.69 1.76 2dzrA7 LYS 75 HD3 0.02 -0.03 0.02 -0.04 1.68 1.64 2dzrA7 LYS 75 HE2 0.01 0.00 0.02 -0.04 2.99 2.99 2dzrA7 LYS 75 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2dzrA7 ILE 76 H 0.09 0.37 -0.28 -0.55 8.25 7.88 2dzrA7 ILE 76 HA 0.14 0.02 0.23 -0.75 4.18 3.81 2dzrA7 ILE 76 HB 0.19 0.17 -0.06 -0.04 1.89 2.15 2dzrA7 ILE 76 HG12 0.31 -0.08 -0.16 -0.04 1.49 1.52 2dzrA7 ILE 76 HG13 0.16 0.05 -0.25 -0.04 1.21 1.12 2dzrA7 ILE 76 HG23 0.57 -0.03 -0.24 -0.04 0.93 1.19 2dzrA7 ILE 76 HD13 0.26 -0.01 -0.19 -0.04 0.88 0.89 2dzrA7 LYS 77 H 0.10 0.44 0.40 -0.55 8.42 8.81 2dzrA7 LYS 77 HA 0.16 0.14 0.92 -0.75 4.32 4.79 2dzrA7 LYS 77 HB2 0.05 0.21 -0.05 -0.04 1.87 2.05 2dzrA7 LYS 77 HB3 0.04 -0.16 0.08 -0.04 1.79 1.71 2dzrA7 LYS 77 HG2 0.05 0.09 -0.24 -0.04 1.46 1.31 2dzrA7 LYS 77 HG3 0.05 0.03 0.06 -0.04 1.46 1.55 2dzrA7 LYS 77 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2dzrA7 LYS 77 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.50 2dzrA7 LYS 77 HE2 0.00 -0.08 -0.10 -0.04 2.99 2.78 2dzrA7 LYS 77 HE3 0.02 0.12 -0.05 -0.04 2.99 3.04 2dzrA7 PHE 78 H 0.32 0.17 0.13 -0.55 8.34 8.41 2dzrA7 PHE 78 HA -0.10 0.35 0.87 -0.75 4.62 4.98 2dzrA7 PHE 78 HB2 0.03 0.03 0.03 -0.04 3.15 3.19 2dzrA7 PHE 78 HB3 0.03 0.00 -0.12 -0.04 3.06 2.93 2dzrA7 PHE 78 HD2 0.11 -0.05 -0.27 -0.04 7.28 7.03 2dzrA7 PHE 78 HE2 0.12 -0.05 -0.16 -0.04 7.38 7.25 2dzrA7 PHE 78 HZ -0.27 -0.11 -0.11 -0.04 7.32 6.79 2dzrA7 THR 79 H -0.08 0.23 0.25 -0.55 8.28 8.13 2dzrA7 THR 79 HA 0.02 0.22 0.97 -0.75 4.39 4.84 2dzrA7 THR 79 HB -0.06 -0.17 0.21 -0.04 4.32 4.26 2dzrA7 THR 79 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.08 2dzrA7 VAL 80 H 0.01 0.34 0.10 -0.55 8.24 8.14 2dzrA7 VAL 80 HA 0.04 0.17 1.06 -0.75 4.13 4.64 2dzrA7 VAL 80 HB -0.04 0.28 0.13 -0.04 2.12 2.45 2dzrA7 VAL 80 HG13 0.01 -0.04 -0.13 -0.04 0.97 0.76 2dzrA7 VAL 80 HG23 -0.09 -0.03 -0.28 -0.04 0.95 0.50 2dzrA7 THR 81 H 0.03 0.32 0.15 -0.55 8.28 8.22 2dzrA7 THR 81 HA 0.02 0.00 0.36 -0.75 4.39 4.01 2dzrA7 THR 81 HB 0.02 -0.07 0.04 -0.04 4.32 4.27 2dzrA7 THR 81 HG23 0.02 0.04 0.10 -0.04 1.22 1.34 2dzrA7 ARG 82 H 0.04 -0.03 -0.13 -0.55 8.46 7.79 2dzrA7 ARG 82 HA 0.03 -0.04 0.32 -0.75 4.34 3.89 2dzrA7 ARG 82 HB2 0.10 0.02 -0.07 -0.04 1.90 1.91 2dzrA7 ARG 82 HB3 0.07 0.06 0.04 -0.04 1.80 1.92 2dzrA7 ARG 82 HG2 0.04 -0.05 0.06 -0.04 1.67 1.68 2dzrA7 ARG 82 HG3 0.07 -0.01 0.03 -0.04 1.67 1.71 2dzrA7 ARG 82 HD2 0.06 0.05 0.02 -0.04 3.22 3.31 2dzrA7 ARG 82 HD3 0.04 -0.04 0.02 -0.04 3.22 3.20 2dzrA7 PRO 83 HA 0.02 0.16 0.60 -0.51 4.44 4.72 2dzrA7 PRO 83 HB2 -0.08 -0.03 0.02 -0.04 2.28 2.15 2dzrA7 PRO 83 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2dzrA7 PRO 83 HG2 -0.08 -0.02 0.12 -0.04 2.03 2.02 2dzrA7 PRO 83 HG3 -0.03 -0.00 0.10 -0.04 2.03 2.06 2dzrA7 PRO 83 HD2 -0.02 0.04 0.22 -0.04 3.68 3.88 2dzrA7 PRO 83 HD3 -0.00 0.08 0.22 -0.04 3.65 3.90 2dzrA7 PHE 84 H 0.08 0.21 0.05 -0.55 8.34 8.13 2dzrA7 PHE 84 HA -0.03 -0.15 0.46 -0.75 4.62 4.14 2dzrA7 PHE 84 HB2 -0.05 -0.01 -0.63 -0.04 3.15 2.42 2dzrA7 PHE 84 HB3 -0.08 0.15 0.30 -0.04 3.06 3.40 2dzrA7 PHE 84 HD2 -0.04 0.03 -0.00 -0.04 7.28 7.22 2dzrA7 PHE 84 HE2 -0.01 -0.08 0.00 -0.04 7.38 7.25 2dzrA7 PHE 84 HZ 0.02 -0.09 0.01 -0.04 7.32 7.22 2dzrA7 GLN 85 H 0.09 -0.04 0.10 -0.55 8.47 8.07 2dzrA7 GLN 85 HA 0.05 -0.12 0.42 -0.75 4.36 3.95 2dzrA7 GLN 85 HB2 0.09 0.33 -0.34 -0.04 2.15 2.18 2dzrA7 GLN 85 HB3 0.01 0.06 0.00 -0.04 2.02 2.06 2dzrA7 GLN 85 HG2 0.01 0.08 0.06 -0.04 2.40 2.51 2dzrA7 GLN 85 HG3 0.02 -0.12 0.09 -0.04 2.39 2.34 2dzrA7 GLN 85 HE21 0.02 0.03 0.00 -0.04 6.97 6.99 2dzrA7 GLN 85 HE22 0.06 -0.07 -0.01 -0.04 7.69 7.63 2dzrA7 GLY 86 H 0.01 0.07 0.03 -0.55 8.43 8.00 2dzrA7 GLY 86 HA2 0.01 0.31 0.82 -0.51 4.01 4.64 2dzrA7 GLY 86 HA3 0.01 -0.05 0.36 -0.51 4.01 3.81 2dzrA7 LEU 87 H -0.00 0.37 -0.16 -0.55 8.37 8.03 2dzrA7 LEU 87 HA -0.00 0.10 0.82 -0.75 4.35 4.51 2dzrA7 LEU 87 HB2 -0.00 -0.13 -0.18 -0.04 1.64 1.29 2dzrA7 LEU 87 HB3 -0.01 0.05 0.07 -0.04 1.64 1.71 2dzrA7 LEU 87 HG -0.00 -0.06 -0.02 -0.04 1.64 1.51 2dzrA7 LEU 87 HD13 -0.01 0.02 -0.14 -0.04 0.93 0.76 2dzrA7 LEU 87 HD23 -0.00 0.02 0.10 -0.04 0.89 0.97 2dzrA7 ILE 88 H -0.00 0.14 0.11 -0.55 8.25 7.94 2dzrA7 ILE 88 HA -0.01 0.27 0.96 -0.75 4.18 4.64 2dzrA7 ILE 88 HB -0.00 -0.08 0.08 -0.04 1.89 1.85 2dzrA7 ILE 88 HG12 -0.00 -0.12 -0.18 -0.04 1.49 1.14 2dzrA7 ILE 88 HG13 0.00 0.01 -0.03 -0.04 1.21 1.16 2dzrA7 ILE 88 HG23 0.00 0.07 -0.01 -0.04 0.93 0.95 2dzrA7 ILE 88 HD13 -0.01 0.05 -0.15 -0.04 0.88 0.72 2dzrA7 PRO 89 HA -0.01 0.05 0.48 -0.51 4.44 4.46 2dzrA7 PRO 89 HB2 -0.01 0.06 -0.01 -0.04 2.28 2.28 2dzrA7 PRO 89 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2dzrA7 PRO 89 HG2 -0.01 0.07 -0.02 -0.04 2.03 2.04 2dzrA7 PRO 89 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2dzrA7 PRO 89 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 2dzrA7 PRO 89 HD3 -0.02 0.23 0.24 -0.04 3.65 4.06 2dzrA7 LYS 90 H -0.00 0.09 0.13 -0.55 8.42 8.08 2dzrA7 LYS 90 HA 0.00 0.24 0.86 -0.75 4.32 4.68 2dzrA7 LYS 90 HB2 -0.00 -0.07 0.10 -0.04 1.87 1.86 2dzrA7 LYS 90 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 2dzrA7 LYS 90 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 2dzrA7 LYS 90 HG3 0.00 0.10 0.08 -0.04 1.46 1.60 2dzrA7 LYS 90 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 2dzrA7 LYS 90 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.57 2dzrA7 LYS 90 HE2 0.00 -0.02 0.01 -0.04 2.99 2.93 2dzrA7 LYS 90 HE3 0.00 0.11 -0.03 -0.04 2.99 3.03 2dzrA7 PRO 91 HA 0.01 0.08 0.49 -0.51 4.44 4.50 2dzrA7 PRO 91 HB2 0.01 -0.05 -0.07 -0.04 2.28 2.14 2dzrA7 PRO 91 HB3 0.01 0.19 0.01 -0.04 2.02 2.18 2dzrA7 PRO 91 HG2 0.01 -0.05 0.07 -0.04 2.03 2.02 2dzrA7 PRO 91 HG3 0.01 0.11 0.05 -0.04 2.03 2.16 2dzrA7 PRO 91 HD2 0.00 0.01 0.23 -0.04 3.68 3.88 2dzrA7 PRO 91 HD3 0.00 0.38 0.27 -0.04 3.65 4.26 2dzrA7 ASP 92 H 0.00 0.17 0.00 -0.55 8.40 8.03 2dzrA7 ASP 92 HA 0.00 -0.00 0.36 -0.75 4.63 4.23 2dzrA7 ASP 92 HB2 0.00 0.08 -0.54 -0.04 2.71 2.21 2dzrA7 ASP 92 HB3 0.00 -0.06 -0.03 -0.04 2.70 2.57 2dzrA7 GLU 93 H 0.00 0.25 0.08 -0.55 8.60 8.39 2dzrA7 GLU 93 HA 0.00 0.08 0.59 -0.75 4.29 4.20 2dzrA7 GLU 93 HB2 0.00 0.01 -0.31 -0.04 2.09 1.75 2dzrA7 GLU 93 HB3 0.00 -0.00 -0.04 -0.04 1.99 1.91 2dzrA7 GLU 93 HG2 -0.00 -0.03 0.09 -0.04 2.34 2.36 2dzrA7 GLU 93 HG3 -0.00 0.03 0.09 -0.04 2.34 2.41 2dzrA7 SER 94 H 0.00 0.14 0.11 -0.55 8.46 8.16 2dzrA7 SER 94 HA 0.00 0.10 0.71 -0.75 4.49 4.54 2dzrA7 SER 94 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 2dzrA7 SER 94 HB3 -0.00 0.01 0.01 -0.04 3.93 3.92 2dzrA7 GLY 95 H 0.00 0.08 0.16 -0.55 8.43 8.12 2dzrA7 GLY 95 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 2dzrA7 GLY 95 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 2dzrA7 PRO 96 HA -0.00 0.07 0.48 -0.51 4.44 4.48 2dzrA7 PRO 96 HB2 -0.00 -0.07 0.08 -0.04 2.28 2.25 2dzrA7 PRO 96 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 2dzrA7 PRO 96 HG2 -0.00 0.18 0.07 -0.04 2.03 2.23 2dzrA7 PRO 96 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 2dzrA7 PRO 96 HD2 -0.00 0.02 0.12 -0.04 3.68 3.78 2dzrA7 PRO 96 HD3 -0.00 0.20 0.21 -0.04 3.65 4.02 2dzrA7 SER 97 H -0.00 0.06 0.13 -0.55 8.46 8.11 2dzrA7 SER 97 HA -0.00 0.08 0.35 -0.75 4.49 4.16 2dzrA7 SER 97 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.07 2dzrA7 SER 97 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 2dzrA7 SER 98 H -0.00 0.04 -0.03 -0.55 8.46 7.92 2dzrA7 SER 98 HA -0.00 0.20 0.83 -0.75 4.49 4.76 2dzrA7 SER 98 HB2 -0.00 -0.02 0.01 -0.04 3.95 3.90 2dzrA7 SER 98 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 2dzrA7 GLY 99 H -0.00 0.15 0.03 -0.55 8.43 8.06 2dzrA7 GLY 99 HA2 -0.00 0.01 0.13 -0.51 4.01 3.64 2dzrA7 GLY 99 HA3 -0.00 0.25 0.63 -0.51 4.01 4.38