============================================================================= 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 0.676 0.193 -1.900 -99.200 -91.000 TYR 20 0.840 4.772 -8.597 0.665 -99.200 -91.000 TYR 28 0.840 14.693 -11.289 -1.031 -99.200 -91.000 TYR 34 0.840 -0.991 -5.369 -5.961 -99.200 -91.000 PHE 55 1.000 -5.048 -3.717 2.246 -99.200 -91.000 PHE 61 1.000 -7.078 3.507 -4.017 -99.200 -91.000 PHE 78 1.000 1.934 -3.135 1.937 -99.200 -91.000 PHE 84 1.000 7.129 -9.768 10.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dzrA20 GLY 1 HA2 -0.01 -0.13 0.12 -0.51 4.01 3.48 2dzrA20 GLY 1 HA3 -0.00 0.03 0.10 -0.51 4.01 3.63 2dzrA20 SER 2 H -0.00 0.04 0.06 -0.55 8.46 8.01 2dzrA20 SER 2 HA -0.00 0.13 0.48 -0.75 4.49 4.34 2dzrA20 SER 2 HB2 -0.01 -0.11 0.17 -0.04 3.95 3.97 2dzrA20 SER 2 HB3 -0.00 0.00 0.05 -0.04 3.93 3.94 2dzrA20 SER 3 H -0.01 0.03 -0.01 -0.55 8.46 7.93 2dzrA20 SER 3 HA -0.01 0.21 0.46 -0.75 4.49 4.39 2dzrA20 SER 3 HB2 -0.01 -0.12 -0.14 -0.04 3.95 3.65 2dzrA20 SER 3 HB3 -0.01 -0.02 -0.06 -0.04 3.93 3.81 2dzrA20 GLY 4 H -0.01 0.12 0.16 -0.55 8.43 8.15 2dzrA20 GLY 4 HA2 -0.02 0.25 0.82 -0.51 4.01 4.55 2dzrA20 GLY 4 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 2dzrA20 SER 5 H -0.02 0.27 0.18 -0.55 8.46 8.35 2dzrA20 SER 5 HA -0.01 0.15 0.66 -0.75 4.49 4.53 2dzrA20 SER 5 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2dzrA20 SER 5 HB3 -0.02 0.10 -0.18 -0.04 3.93 3.79 2dzrA20 SER 6 H -0.01 0.22 0.14 -0.55 8.46 8.27 2dzrA20 SER 6 HA -0.01 0.20 0.97 -0.75 4.49 4.90 2dzrA20 SER 6 HB2 -0.01 0.03 0.07 -0.04 3.95 4.01 2dzrA20 SER 6 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 2dzrA20 GLY 7 H -0.00 0.13 0.07 -0.55 8.43 8.08 2dzrA20 GLY 7 HA2 0.00 0.01 0.41 -0.51 4.01 3.92 2dzrA20 GLY 7 HA3 -0.00 0.21 0.69 -0.51 4.01 4.40 2dzrA20 LEU 8 H 0.00 0.19 0.15 -0.55 8.37 8.16 2dzrA20 LEU 8 HA -0.00 0.14 0.35 -0.75 4.35 4.09 2dzrA20 LEU 8 HB2 0.01 -0.05 0.21 -0.04 1.64 1.77 2dzrA20 LEU 8 HB3 0.02 0.06 0.04 -0.04 1.64 1.72 2dzrA20 LEU 8 HG 0.00 -0.02 0.12 -0.04 1.64 1.70 2dzrA20 LEU 8 HD13 0.01 0.01 0.05 -0.04 0.93 0.97 2dzrA20 LEU 8 HD23 -0.00 0.03 0.01 -0.04 0.89 0.88 2dzrA20 ARG 9 H 0.02 0.13 -0.06 -0.55 8.46 8.00 2dzrA20 ARG 9 HA 0.04 0.05 0.26 -0.75 4.34 3.94 2dzrA20 ARG 9 HB2 0.03 -0.04 0.08 -0.04 1.90 1.92 2dzrA20 ARG 9 HB3 0.02 0.09 -0.10 -0.04 1.80 1.77 2dzrA20 ARG 9 HG2 0.05 -0.04 0.06 -0.04 1.67 1.70 2dzrA20 ARG 9 HG3 0.06 0.02 -0.03 -0.04 1.67 1.68 2dzrA20 ARG 9 HD2 0.03 0.00 0.04 -0.04 3.22 3.25 2dzrA20 ARG 9 HD3 0.04 0.24 0.12 -0.04 3.22 3.58 2dzrA20 GLU 10 H 0.00 0.05 -0.76 -0.55 8.60 7.34 2dzrA20 GLU 10 HA -0.01 0.04 0.49 -0.75 4.29 4.05 2dzrA20 GLU 10 HB2 -0.01 -0.02 0.24 -0.04 2.09 2.26 2dzrA20 GLU 10 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 2dzrA20 GLU 10 HG2 -0.01 -0.10 -0.04 -0.04 2.34 2.15 2dzrA20 GLU 10 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 2dzrA20 GLN 11 H -0.02 0.57 0.03 -0.55 8.47 8.50 2dzrA20 GLN 11 HA -0.04 0.05 0.31 -0.75 4.36 3.93 2dzrA20 GLN 11 HB2 -0.03 0.03 0.18 -0.04 2.15 2.29 2dzrA20 GLN 11 HB3 -0.05 -0.00 -0.06 -0.04 2.02 1.87 2dzrA20 GLN 11 HG2 -0.03 -0.01 -0.16 -0.04 2.40 2.16 2dzrA20 GLN 11 HG3 -0.02 -0.11 -0.34 -0.04 2.39 1.88 2dzrA20 GLN 11 HE21 -0.01 -0.14 -0.08 -0.04 6.97 6.69 2dzrA20 GLN 11 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 2dzrA20 VAL 12 H -0.05 0.44 -0.05 -0.55 8.24 8.03 2dzrA20 VAL 12 HA -0.29 0.08 0.46 -0.75 4.13 3.63 2dzrA20 VAL 12 HB -0.03 -0.00 0.07 -0.04 2.12 2.12 2dzrA20 VAL 12 HG13 -0.41 0.01 -0.07 -0.04 0.97 0.47 2dzrA20 VAL 12 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.85 2dzrA20 GLN 13 H -0.01 0.48 -0.11 -0.55 8.47 8.29 2dzrA20 GLN 13 HA 0.13 -0.05 0.32 -0.75 4.36 4.01 2dzrA20 GLN 13 HB2 -0.00 0.13 0.25 -0.04 2.15 2.49 2dzrA20 GLN 13 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.95 2dzrA20 GLN 13 HG2 0.14 -0.09 0.12 -0.04 2.40 2.52 2dzrA20 GLN 13 HG3 0.08 0.08 0.15 -0.04 2.39 2.66 2dzrA20 GLN 13 HE21 0.03 -0.01 -0.12 -0.04 6.97 6.83 2dzrA20 GLN 13 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2dzrA20 ASP 14 H -0.07 0.17 -1.08 -0.55 8.40 6.87 2dzrA20 ASP 14 HA -0.05 0.09 0.73 -0.75 4.63 4.65 2dzrA20 ASP 14 HB2 -0.04 0.24 0.09 -0.04 2.71 2.96 2dzrA20 ASP 14 HB3 -0.05 0.07 0.02 -0.04 2.70 2.69 2dzrA20 LEU 15 H -0.14 0.53 0.21 -0.55 8.37 8.43 2dzrA20 LEU 15 HA -0.10 0.03 0.39 -0.75 4.35 3.91 2dzrA20 LEU 15 HB2 -0.16 0.03 0.12 -0.04 1.64 1.58 2dzrA20 LEU 15 HB3 -0.41 -0.07 0.31 -0.04 1.64 1.43 2dzrA20 LEU 15 HG -0.15 0.03 -0.23 -0.04 1.64 1.25 2dzrA20 LEU 15 HD13 -0.06 0.04 -0.01 -0.04 0.93 0.85 2dzrA20 LEU 15 HD23 -0.22 -0.03 -0.09 -0.04 0.89 0.51 2dzrA20 PHE 16 H -0.40 0.31 -0.04 -0.55 8.34 7.66 2dzrA20 PHE 16 HA -0.40 0.05 0.26 -0.75 4.62 3.78 2dzrA20 PHE 16 HB2 0.17 0.01 -0.04 -0.04 3.15 3.25 2dzrA20 PHE 16 HB3 0.36 -0.01 -0.10 -0.04 3.06 3.27 2dzrA20 PHE 16 HD2 0.33 0.00 -0.09 -0.04 7.28 7.49 2dzrA20 PHE 16 HE2 0.26 -0.01 -0.07 -0.04 7.38 7.51 2dzrA20 PHE 16 HZ 0.23 0.02 -0.06 -0.04 7.32 7.47 2dzrA20 ASN 17 H 0.07 0.16 -0.49 -0.55 8.53 7.72 2dzrA20 ASN 17 HA -0.08 -0.20 0.39 -0.75 4.76 4.11 2dzrA20 ASN 17 HB2 -0.03 0.13 0.29 -0.04 2.88 3.22 2dzrA20 ASN 17 HB3 -0.04 0.20 0.14 -0.04 2.79 3.06 2dzrA20 ASN 17 HD21 -0.08 -0.01 0.09 -0.04 7.03 6.99 2dzrA20 ASN 17 HD22 -0.17 -0.12 0.10 -0.04 7.74 7.51 2dzrA20 LYS 18 H -0.04 1.05 0.11 -0.55 8.42 8.99 2dzrA20 LYS 18 HA -0.01 -0.06 0.45 -0.75 4.32 3.94 2dzrA20 LYS 18 HB2 -0.04 0.07 0.07 -0.04 1.87 1.93 2dzrA20 LYS 18 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 2dzrA20 LYS 18 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 2dzrA20 LYS 18 HG3 -0.03 -0.04 -0.05 -0.04 1.46 1.31 2dzrA20 LYS 18 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.50 2dzrA20 LYS 18 HD3 -0.04 -0.00 -0.24 -0.04 1.68 1.35 2dzrA20 LYS 18 HE2 -0.04 0.05 -0.12 -0.04 2.99 2.84 2dzrA20 LYS 18 HE3 -0.02 -0.05 -0.12 -0.04 2.99 2.77 2dzrA20 LYS 19 H -0.10 0.83 0.10 -0.55 8.42 8.70 2dzrA20 LYS 19 HA -0.10 0.01 0.32 -0.75 4.32 3.79 2dzrA20 LYS 19 HB2 -0.29 0.00 0.00 -0.04 1.87 1.54 2dzrA20 LYS 19 HB3 -0.21 -0.04 -0.02 -0.04 1.79 1.48 2dzrA20 LYS 19 HG2 -0.07 -0.05 0.02 -0.04 1.46 1.32 2dzrA20 LYS 19 HG3 -0.04 -0.04 -0.09 -0.04 1.46 1.25 2dzrA20 LYS 19 HD2 -0.01 0.23 0.05 -0.04 1.69 1.91 2dzrA20 LYS 19 HD3 -0.06 -0.08 0.06 -0.04 1.68 1.56 2dzrA20 LYS 19 HE2 -0.04 -0.08 -0.04 -0.04 2.99 2.79 2dzrA20 LYS 19 HE3 -0.02 0.09 -0.09 -0.04 2.99 2.93 2dzrA20 TYR 20 H -0.10 0.63 -0.55 -0.55 8.29 7.72 2dzrA20 TYR 20 HA -0.21 -0.11 0.30 -0.75 4.56 3.78 2dzrA20 TYR 20 HB2 -0.13 0.19 0.18 -0.04 3.06 3.26 2dzrA20 TYR 20 HB3 -0.07 0.07 0.03 -0.04 2.98 2.96 2dzrA20 TYR 20 HD2 0.06 -0.00 -0.18 -0.04 7.15 6.98 2dzrA20 TYR 20 HE2 0.14 -0.01 -0.10 -0.04 6.85 6.84 2dzrA20 GLY 21 H -0.00 0.67 -0.10 -0.55 8.43 8.44 2dzrA20 GLY 21 HA2 -0.17 -0.15 0.28 -0.51 4.01 3.46 2dzrA20 GLY 21 HA3 -0.13 0.16 0.19 -0.51 4.01 3.73 2dzrA20 GLU 22 H -0.14 0.79 -0.46 -0.55 8.60 8.24 2dzrA20 GLU 22 HA -0.15 0.13 0.61 -0.75 4.29 4.13 2dzrA20 GLU 22 HB2 -0.12 0.04 0.21 -0.04 2.09 2.18 2dzrA20 GLU 22 HB3 -0.10 -0.05 0.05 -0.04 1.99 1.85 2dzrA20 GLU 22 HG2 -0.08 0.01 -0.05 -0.04 2.34 2.17 2dzrA20 GLU 22 HG3 -0.09 0.06 0.04 -0.04 2.34 2.31 2dzrA20 ALA 23 H -0.21 0.27 0.10 -0.55 8.40 8.01 2dzrA20 ALA 23 HA -0.37 0.04 0.33 -0.75 4.34 3.58 2dzrA20 ALA 23 HB3 -0.22 -0.03 -0.05 -0.04 1.41 1.06 2dzrA20 LEU 24 H -0.38 0.27 -0.83 -0.55 8.37 6.89 2dzrA20 LEU 24 HA -0.45 0.16 0.81 -0.75 4.35 4.11 2dzrA20 LEU 24 HB2 -0.26 -0.04 -0.02 -0.04 1.64 1.28 2dzrA20 LEU 24 HB3 -0.16 -0.08 0.04 -0.04 1.64 1.40 2dzrA20 LEU 24 HG -0.69 0.13 -0.19 -0.04 1.64 0.86 2dzrA20 LEU 24 HD13 -0.34 -0.04 -0.13 -0.04 0.93 0.37 2dzrA20 LEU 24 HD23 -0.30 0.01 -0.19 -0.04 0.89 0.38 2dzrA20 GLY 25 H -0.25 0.13 -0.10 -0.55 8.43 7.66 2dzrA20 GLY 25 HA2 -0.12 -0.03 0.48 -0.51 4.01 3.82 2dzrA20 GLY 25 HA3 -0.08 0.03 0.71 -0.51 4.01 4.16 2dzrA20 ILE 26 H -0.21 -0.09 -0.27 -0.55 8.25 7.13 2dzrA20 ILE 26 HA -0.27 -0.08 0.30 -0.75 4.18 3.38 2dzrA20 ILE 26 HB -0.38 0.03 0.11 -0.04 1.89 1.61 2dzrA20 ILE 26 HG12 -0.36 -0.08 0.04 -0.04 1.49 1.04 2dzrA20 ILE 26 HG13 -0.16 0.06 -0.01 -0.04 1.21 1.05 2dzrA20 ILE 26 HG23 -1.64 -0.02 -0.06 -0.04 0.93 -0.84 2dzrA20 ILE 26 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.82 2dzrA20 LYS 27 H -0.47 -0.12 0.21 -0.55 8.42 7.49 2dzrA20 LYS 27 HA -0.12 0.30 0.90 -0.75 4.32 4.65 2dzrA20 LYS 27 HB2 -0.02 -0.09 0.11 -0.04 1.87 1.82 2dzrA20 LYS 27 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 2dzrA20 LYS 27 HG2 -0.05 0.18 -0.05 -0.04 1.46 1.50 2dzrA20 LYS 27 HG3 -0.01 -0.08 -0.00 -0.04 1.46 1.33 2dzrA20 LYS 27 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.58 2dzrA20 LYS 27 HD3 -0.03 0.02 0.10 -0.04 1.68 1.73 2dzrA20 LYS 27 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.91 2dzrA20 LYS 27 HE3 -0.04 0.15 0.02 -0.04 2.99 3.07 2dzrA20 TYR 28 H -0.59 -0.15 0.12 -0.55 8.29 7.12 2dzrA20 TYR 28 HA -0.00 0.20 0.60 -0.75 4.56 4.60 2dzrA20 TYR 28 HB2 0.00 0.11 0.01 -0.04 3.06 3.15 2dzrA20 TYR 28 HB3 0.00 -0.03 0.06 -0.04 2.98 2.97 2dzrA20 TYR 28 HD2 0.01 0.07 -0.25 -0.04 7.15 6.94 2dzrA20 TYR 28 HE2 0.02 0.01 -0.03 -0.04 6.85 6.80 2dzrA20 PRO 29 HA 0.04 0.12 0.54 -0.51 4.44 4.63 2dzrA20 PRO 29 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.24 2dzrA20 PRO 29 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2dzrA20 PRO 29 HG2 0.05 -0.05 0.10 -0.04 2.03 2.09 2dzrA20 PRO 29 HG3 0.04 0.22 0.08 -0.04 2.03 2.32 2dzrA20 PRO 29 HD2 0.16 0.00 0.17 -0.04 3.68 3.97 2dzrA20 PRO 29 HD3 0.10 0.18 0.21 -0.04 3.65 4.10 2dzrA20 VAL 30 H 0.08 0.26 0.19 -0.55 8.24 8.22 2dzrA20 VAL 30 HA 0.18 0.12 0.79 -0.75 4.13 4.46 2dzrA20 VAL 30 HB 0.28 0.05 -0.07 -0.04 2.12 2.34 2dzrA20 VAL 30 HG13 0.25 0.00 -0.03 -0.04 0.97 1.15 2dzrA20 VAL 30 HG23 0.14 0.05 -0.14 -0.04 0.95 0.96 2dzrA20 GLN 31 H 0.07 0.14 0.10 -0.55 8.47 8.23 2dzrA20 GLN 31 HA -0.07 0.17 0.96 -0.75 4.36 4.66 2dzrA20 GLN 31 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 2dzrA20 GLN 31 HB3 -0.08 0.01 -0.00 -0.04 2.02 1.90 2dzrA20 GLN 31 HG2 -0.00 0.03 -0.27 -0.04 2.40 2.12 2dzrA20 GLN 31 HG3 -0.02 -0.03 -0.03 -0.04 2.39 2.27 2dzrA20 GLN 31 HE21 -0.07 -0.05 -0.01 -0.04 6.97 6.80 2dzrA20 GLN 31 HE22 -0.09 -0.01 -0.00 -0.04 7.69 7.54 2dzrA20 VAL 32 H -0.22 0.13 0.13 -0.55 8.24 7.73 2dzrA20 VAL 32 HA -1.08 0.18 0.38 -0.75 4.13 2.86 2dzrA20 VAL 32 HB 0.02 -0.08 0.02 -0.04 2.12 2.05 2dzrA20 VAL 32 HG13 0.14 -0.01 -0.27 -0.04 0.97 0.78 2dzrA20 VAL 32 HG23 -0.32 0.00 -0.28 -0.04 0.95 0.31 2dzrA20 PRO 33 HA 0.04 0.07 0.50 -0.51 4.44 4.55 2dzrA20 PRO 33 HB2 0.08 -0.11 0.17 -0.04 2.28 2.38 2dzrA20 PRO 33 HB3 0.07 0.07 0.10 -0.04 2.02 2.22 2dzrA20 PRO 33 HG2 0.15 0.04 0.05 -0.04 2.03 2.23 2dzrA20 PRO 33 HG3 0.18 0.10 0.06 -0.04 2.03 2.33 2dzrA20 PRO 33 HD2 -0.13 0.11 0.06 -0.04 3.68 3.68 2dzrA20 PRO 33 HD3 -0.29 0.25 0.19 -0.04 3.65 3.75 2dzrA20 TYR 34 H 0.21 0.56 0.15 -0.55 8.29 8.67 2dzrA20 TYR 34 HA 0.00 0.13 0.27 -0.75 4.56 4.20 2dzrA20 TYR 34 HB2 -0.01 0.03 0.19 -0.04 3.06 3.23 2dzrA20 TYR 34 HB3 -0.01 0.01 -0.03 -0.04 2.98 2.91 2dzrA20 TYR 34 HD2 0.01 -0.03 -0.11 -0.04 7.15 6.97 2dzrA20 TYR 34 HE2 0.11 -0.04 -0.02 -0.04 6.85 6.85 2dzrA20 LYS 35 H 0.13 0.14 -0.03 -0.55 8.42 8.11 2dzrA20 LYS 35 HA 0.04 0.09 0.36 -0.75 4.32 4.05 2dzrA20 LYS 35 HB2 0.05 -0.03 0.10 -0.04 1.87 1.96 2dzrA20 LYS 35 HB3 0.03 0.07 -0.01 -0.04 1.79 1.84 2dzrA20 LYS 35 HG2 0.05 0.00 0.05 -0.04 1.46 1.52 2dzrA20 LYS 35 HG3 0.04 0.02 0.06 -0.04 1.46 1.53 2dzrA20 LYS 35 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 2dzrA20 LYS 35 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2dzrA20 LYS 35 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2dzrA20 LYS 35 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2dzrA20 ARG 36 H 0.05 0.08 -0.23 -0.55 8.46 7.81 2dzrA20 ARG 36 HA 0.03 0.01 0.37 -0.75 4.34 4.00 2dzrA20 ARG 36 HB2 0.06 0.16 0.03 -0.04 1.90 2.10 2dzrA20 ARG 36 HB3 0.05 0.03 0.06 -0.04 1.80 1.89 2dzrA20 ARG 36 HG2 0.04 -0.07 0.03 -0.04 1.67 1.62 2dzrA20 ARG 36 HG3 0.05 -0.05 0.04 -0.04 1.67 1.67 2dzrA20 ARG 36 HD2 0.05 0.04 0.02 -0.04 3.22 3.28 2dzrA20 ARG 36 HD3 0.04 -0.01 0.01 -0.04 3.22 3.21 2dzrA20 ILE 37 H 0.05 0.38 -0.40 -0.55 8.25 7.73 2dzrA20 ILE 37 HA 0.02 0.19 0.54 -0.75 4.18 4.18 2dzrA20 ILE 37 HB 0.01 -0.04 0.17 -0.04 1.89 2.00 2dzrA20 ILE 37 HG12 0.10 -0.12 0.08 -0.04 1.49 1.50 2dzrA20 ILE 37 HG13 0.09 0.03 -0.02 -0.04 1.21 1.28 2dzrA20 ILE 37 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 2dzrA20 ILE 37 HD13 0.12 -0.03 -0.17 -0.04 0.88 0.76 2dzrA20 LYS 38 H -0.02 0.40 -0.27 -0.55 8.42 7.97 2dzrA20 LYS 38 HA -0.11 0.05 0.57 -0.75 4.32 4.08 2dzrA20 LYS 38 HB2 -0.04 0.01 0.05 -0.04 1.87 1.85 2dzrA20 LYS 38 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2dzrA20 LYS 38 HG2 -0.10 0.03 0.06 -0.04 1.46 1.41 2dzrA20 LYS 38 HG3 -0.10 -0.09 -0.03 -0.04 1.46 1.20 2dzrA20 LYS 38 HD2 -0.06 -0.05 -0.02 -0.04 1.69 1.52 2dzrA20 LYS 38 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 2dzrA20 LYS 38 HE2 -0.03 0.01 -0.11 -0.04 2.99 2.82 2dzrA20 LYS 38 HE3 -0.06 0.06 -0.06 -0.04 2.99 2.89 2dzrA20 SER 39 H -0.01 0.50 0.08 -0.55 8.46 8.48 2dzrA20 SER 39 HA -0.02 0.03 0.48 -0.75 4.49 4.22 2dzrA20 SER 39 HB2 0.00 0.00 0.12 -0.04 3.95 4.04 2dzrA20 SER 39 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 2dzrA20 ASN 40 H -0.00 0.73 -0.09 -0.55 8.53 8.62 2dzrA20 ASN 40 HA -0.01 0.19 0.98 -0.75 4.76 5.17 2dzrA20 ASN 40 HB2 0.02 0.13 0.11 -0.04 2.88 3.10 2dzrA20 ASN 40 HB3 0.02 -0.08 -0.12 -0.04 2.79 2.56 2dzrA20 ASN 40 HD21 0.02 0.00 -0.01 -0.04 7.03 7.01 2dzrA20 ASN 40 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 2dzrA20 PRO 41 HA -0.05 0.28 0.58 -0.51 4.44 4.75 2dzrA20 PRO 41 HB2 -0.04 -0.02 0.01 -0.04 2.28 2.19 2dzrA20 PRO 41 HB3 -0.09 0.07 0.10 -0.04 2.02 2.05 2dzrA20 PRO 41 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 2dzrA20 PRO 41 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 2dzrA20 PRO 41 HD2 -0.01 0.00 0.21 -0.04 3.68 3.84 2dzrA20 PRO 41 HD3 -0.03 0.35 0.07 -0.04 3.65 4.01 2dzrA20 GLY 42 H 0.01 0.12 -0.22 -0.55 8.43 7.79 2dzrA20 GLY 42 HA2 0.04 0.13 0.50 -0.51 4.01 4.17 2dzrA20 GLY 42 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 2dzrA20 SER 43 H 0.07 0.36 -0.67 -0.55 8.46 7.67 2dzrA20 SER 43 HA 0.06 0.16 0.93 -0.75 4.49 4.88 2dzrA20 SER 43 HB2 0.06 0.29 -0.08 -0.04 3.95 4.18 2dzrA20 SER 43 HB3 0.10 -0.06 0.08 -0.04 3.93 4.00 2dzrA20 VAL 44 H 0.11 0.22 0.12 -0.55 8.24 8.14 2dzrA20 VAL 44 HA 0.03 0.45 1.11 -0.75 4.13 4.97 2dzrA20 VAL 44 HB 0.13 -0.08 0.07 -0.04 2.12 2.20 2dzrA20 VAL 44 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 2dzrA20 VAL 44 HG23 0.30 0.03 -0.14 -0.04 0.95 1.09 2dzrA20 ILE 45 H -0.09 0.26 0.23 -0.55 8.25 8.10 2dzrA20 ILE 45 HA -0.30 0.15 0.77 -0.75 4.18 4.04 2dzrA20 ILE 45 HB -0.10 0.00 0.06 -0.04 1.89 1.81 2dzrA20 ILE 45 HG12 0.00 0.01 -0.05 -0.04 1.49 1.41 2dzrA20 ILE 45 HG13 -0.00 -0.04 -0.20 -0.04 1.21 0.94 2dzrA20 ILE 45 HG23 -0.07 -0.01 -0.03 -0.04 0.93 0.78 2dzrA20 ILE 45 HD13 0.00 0.02 -0.06 -0.04 0.88 0.81 2dzrA20 ILE 46 H -1.17 0.19 0.21 -0.55 8.25 6.93 2dzrA20 ILE 46 HA -0.63 0.34 0.96 -0.75 4.18 4.10 2dzrA20 ILE 46 HB -2.11 -0.02 0.10 -0.04 1.89 -0.19 2dzrA20 ILE 46 HG12 -2.39 0.04 -0.18 -0.04 1.49 -1.07 2dzrA20 ILE 46 HG13 -1.79 0.02 -0.44 -0.04 1.21 -1.04 2dzrA20 ILE 46 HG23 -0.28 -0.01 -0.18 -0.04 0.93 0.42 2dzrA20 ILE 46 HD13 -1.01 -0.02 -0.14 -0.04 0.88 -0.32 2dzrA20 GLU 47 H -0.14 0.64 0.28 -0.55 8.60 8.83 2dzrA20 GLU 47 HA -0.05 0.15 0.92 -0.75 4.29 4.55 2dzrA20 GLU 47 HB2 -0.05 0.12 -0.01 -0.04 2.09 2.10 2dzrA20 GLU 47 HB3 -0.02 0.01 0.03 -0.04 1.99 1.98 2dzrA20 GLU 47 HG2 -0.06 0.11 -0.18 -0.04 2.34 2.18 2dzrA20 GLU 47 HG3 -0.03 -0.00 -0.08 -0.04 2.34 2.19 2dzrA20 GLY 48 H 0.00 0.15 0.11 -0.55 8.43 8.15 2dzrA20 GLY 48 HA2 0.02 0.00 0.29 -0.51 4.01 3.81 2dzrA20 GLY 48 HA3 0.03 0.34 0.33 -0.51 4.01 4.20 2dzrA20 LEU 49 H 0.03 -0.07 -0.53 -0.55 8.37 7.25 2dzrA20 LEU 49 HA 0.08 0.02 0.22 -0.75 4.35 3.92 2dzrA20 LEU 49 HB2 0.05 -0.12 -0.05 -0.04 1.64 1.48 2dzrA20 LEU 49 HB3 0.05 0.34 0.04 -0.04 1.64 2.02 2dzrA20 LEU 49 HG 0.12 -0.08 -0.18 -0.04 1.64 1.47 2dzrA20 LEU 49 HD13 0.14 0.05 -0.26 -0.04 0.93 0.82 2dzrA20 LEU 49 HD23 0.24 -0.01 -0.04 -0.04 0.89 1.03 2dzrA20 PRO 50 HA 0.00 0.16 0.52 -0.51 4.44 4.61 2dzrA20 PRO 50 HB2 -0.02 0.07 -0.02 -0.04 2.28 2.27 2dzrA20 PRO 50 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2dzrA20 PRO 50 HG2 -0.03 0.01 -0.03 -0.04 2.03 1.94 2dzrA20 PRO 50 HG3 0.01 -0.02 -0.19 -0.04 2.03 1.79 2dzrA20 PRO 50 HD2 0.03 0.16 0.15 -0.04 3.68 3.97 2dzrA20 PRO 50 HD3 0.06 0.10 0.13 -0.04 3.65 3.90 2dzrA20 PRO 51 HA -0.01 0.07 0.54 -0.51 4.44 4.52 2dzrA20 PRO 51 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 2dzrA20 PRO 51 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2dzrA20 PRO 51 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 2dzrA20 PRO 51 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2dzrA20 PRO 51 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2dzrA20 PRO 51 HD3 -0.00 0.18 0.21 -0.04 3.65 4.00 2dzrA20 GLY 52 H -0.03 0.18 0.12 -0.55 8.43 8.15 2dzrA20 GLY 52 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.75 2dzrA20 GLY 52 HA3 -0.05 0.15 0.69 -0.51 4.01 4.29 2dzrA20 ILE 53 H -0.08 0.37 -0.37 -0.55 8.25 7.62 2dzrA20 ILE 53 HA -0.42 0.18 0.94 -0.75 4.18 4.12 2dzrA20 ILE 53 HB -0.11 0.05 0.04 -0.04 1.89 1.82 2dzrA20 ILE 53 HG12 -0.28 0.01 -0.26 -0.04 1.49 0.91 2dzrA20 ILE 53 HG13 -0.13 0.02 -0.48 -0.04 1.21 0.58 2dzrA20 ILE 53 HG23 -0.49 -0.00 -0.05 -0.04 0.93 0.34 2dzrA20 ILE 53 HD13 -0.09 -0.08 0.04 -0.04 0.88 0.70 2dzrA20 PRO 54 HA 0.06 0.13 0.45 -0.51 4.44 4.57 2dzrA20 PRO 54 HB2 0.10 0.04 -0.05 -0.04 2.28 2.34 2dzrA20 PRO 54 HB3 0.05 0.02 0.03 -0.04 2.02 2.08 2dzrA20 PRO 54 HG2 0.28 0.03 -0.08 -0.04 2.03 2.21 2dzrA20 PRO 54 HG3 0.08 0.03 -0.03 -0.04 2.03 2.07 2dzrA20 PRO 54 HD2 -0.30 0.07 0.13 -0.04 3.68 3.53 2dzrA20 PRO 54 HD3 -0.10 0.27 -0.09 -0.04 3.65 3.69 2dzrA20 PHE 55 H 0.18 0.13 0.09 -0.55 8.34 8.19 2dzrA20 PHE 55 HA -0.01 0.14 0.65 -0.75 4.62 4.64 2dzrA20 PHE 55 HB2 -0.10 0.17 0.17 -0.04 3.15 3.36 2dzrA20 PHE 55 HB3 -0.06 -0.05 0.28 -0.04 3.06 3.19 2dzrA20 PHE 55 HD2 -0.19 0.02 -0.05 -0.04 7.28 7.01 2dzrA20 PHE 55 HE2 -0.25 -0.00 0.02 -0.04 7.38 7.11 2dzrA20 PHE 55 HZ -0.20 0.09 0.15 -0.04 7.32 7.33 2dzrA20 ARG 56 H 0.29 0.42 0.06 -0.55 8.46 8.68 2dzrA20 ARG 56 HA -0.39 0.18 0.60 -0.75 4.34 3.98 2dzrA20 ARG 56 HB2 -0.11 0.04 -0.19 -0.04 1.90 1.60 2dzrA20 ARG 56 HB3 -0.29 -0.14 0.09 -0.04 1.80 1.41 2dzrA20 ARG 56 HG2 -0.16 -0.03 -0.07 -0.04 1.67 1.37 2dzrA20 ARG 56 HG3 -0.34 0.31 0.01 -0.04 1.67 1.61 2dzrA20 ARG 56 HD2 -0.05 0.02 -0.46 -0.04 3.22 2.69 2dzrA20 ARG 56 HD3 0.20 -0.02 -0.59 -0.04 3.22 2.78 2dzrA20 LYS 57 H -0.32 0.13 0.07 -0.55 8.42 7.75 2dzrA20 LYS 57 HA -0.19 0.11 0.36 -0.75 4.32 3.85 2dzrA20 LYS 57 HB2 -0.23 0.06 0.12 -0.04 1.87 1.77 2dzrA20 LYS 57 HB3 -0.14 -0.17 -0.05 -0.04 1.79 1.40 2dzrA20 LYS 57 HG2 -0.03 -0.00 0.06 -0.04 1.46 1.44 2dzrA20 LYS 57 HG3 -0.37 0.07 0.02 -0.04 1.46 1.13 2dzrA20 LYS 57 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 2dzrA20 LYS 57 HD3 0.13 -0.01 -0.01 -0.04 1.68 1.74 2dzrA20 LYS 57 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 2dzrA20 LYS 57 HE3 -0.14 0.05 -0.02 -0.04 2.99 2.84 2dzrA20 PRO 58 HA 0.38 0.22 0.53 -0.51 4.44 5.06 2dzrA20 PRO 58 HB2 0.21 -0.03 -0.01 -0.04 2.28 2.40 2dzrA20 PRO 58 HB3 0.45 0.10 0.04 -0.04 2.02 2.57 2dzrA20 PRO 58 HG2 0.31 0.01 0.10 -0.04 2.03 2.41 2dzrA20 PRO 58 HG3 0.68 0.12 -0.04 -0.04 2.03 2.75 2dzrA20 PRO 58 HD2 0.31 0.03 0.22 -0.04 3.68 4.20 2dzrA20 PRO 58 HD3 0.30 0.24 0.18 -0.04 3.65 4.33 2dzrA20 CYS 59 H 0.12 0.19 0.06 -0.55 8.50 8.32 2dzrA20 CYS 59 HA 0.07 0.03 0.36 -0.75 4.58 4.29 2dzrA20 CYS 59 HB2 0.07 0.00 0.11 -0.04 2.97 3.11 2dzrA20 CYS 59 HB3 0.06 0.00 0.04 -0.04 2.97 3.03 2dzrA20 THR 60 H -0.14 -0.04 -1.03 -0.55 8.28 6.52 2dzrA20 THR 60 HA -0.08 0.06 0.42 -0.75 4.39 4.04 2dzrA20 THR 60 HB -0.37 -0.00 -0.11 -0.04 4.32 3.80 2dzrA20 THR 60 HG23 -0.40 -0.00 -0.11 -0.04 1.22 0.66 2dzrA20 PHE 61 H 0.00 0.72 -0.40 -0.55 8.34 8.10 2dzrA20 PHE 61 HA 0.03 0.14 0.81 -0.75 4.62 4.85 2dzrA20 PHE 61 HB2 0.07 0.17 0.10 -0.04 3.15 3.44 2dzrA20 PHE 61 HB3 0.05 -0.15 0.07 -0.04 3.06 2.99 2dzrA20 PHE 61 HD2 0.08 -0.07 -0.02 -0.04 7.28 7.22 2dzrA20 PHE 61 HE2 0.06 0.02 -0.10 -0.04 7.38 7.32 2dzrA20 PHE 61 HZ 0.01 -0.06 -0.21 -0.04 7.32 7.02 2dzrA20 GLY 62 H 0.19 0.12 0.15 -0.55 8.43 8.34 2dzrA20 GLY 62 HA2 0.08 0.19 0.60 -0.51 4.01 4.37 2dzrA20 GLY 62 HA3 0.07 0.02 0.35 -0.51 4.01 3.94 2dzrA20 SER 63 H 0.05 0.22 0.18 -0.55 8.46 8.37 2dzrA20 SER 63 HA 0.05 0.05 0.35 -0.75 4.49 4.18 2dzrA20 SER 63 HB2 0.02 0.02 0.07 -0.04 3.95 4.01 2dzrA20 SER 63 HB3 0.03 0.05 0.18 -0.04 3.93 4.14 2dzrA20 GLN 64 H 0.03 0.10 -0.20 -0.55 8.47 7.84 2dzrA20 GLN 64 HA 0.01 0.07 0.33 -0.75 4.36 4.02 2dzrA20 GLN 64 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 2dzrA20 GLN 64 HB3 0.00 0.10 -0.08 -0.04 2.02 2.01 2dzrA20 GLN 64 HG2 0.01 -0.02 0.04 -0.04 2.40 2.38 2dzrA20 GLN 64 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 2dzrA20 GLN 64 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 2dzrA20 GLN 64 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 2dzrA20 ASN 65 H 0.02 0.07 -0.27 -0.55 8.53 7.81 2dzrA20 ASN 65 HA -0.05 0.09 0.31 -0.75 4.76 4.36 2dzrA20 ASN 65 HB2 0.04 0.07 0.15 -0.04 2.88 3.10 2dzrA20 ASN 65 HB3 -0.16 0.05 -0.06 -0.04 2.79 2.58 2dzrA20 ASN 65 HD21 -0.47 -0.00 0.06 -0.04 7.03 6.57 2dzrA20 ASN 65 HD22 -0.19 0.13 0.05 -0.04 7.74 7.69 2dzrA20 LEU 66 H 0.05 0.43 -0.28 -0.55 8.37 8.03 2dzrA20 LEU 66 HA 0.06 0.02 0.40 -0.75 4.35 4.08 2dzrA20 LEU 66 HB2 0.04 0.08 0.17 -0.04 1.64 1.89 2dzrA20 LEU 66 HB3 0.03 -0.09 -0.07 -0.04 1.64 1.47 2dzrA20 LEU 66 HG 0.12 0.23 -0.28 -0.04 1.64 1.67 2dzrA20 LEU 66 HD13 0.06 -0.03 -0.18 -0.04 0.93 0.75 2dzrA20 LEU 66 HD23 0.17 0.05 -0.15 -0.04 0.89 0.92 2dzrA20 GLU 67 H 0.02 0.69 0.07 -0.55 8.60 8.83 2dzrA20 GLU 67 HA 0.00 -0.06 0.27 -0.75 4.29 3.76 2dzrA20 GLU 67 HB2 0.01 0.07 0.14 -0.04 2.09 2.26 2dzrA20 GLU 67 HB3 0.00 0.04 -0.05 -0.04 1.99 1.94 2dzrA20 GLU 67 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 2dzrA20 GLU 67 HG3 0.01 -0.08 0.01 -0.04 2.34 2.24 2dzrA20 ARG 68 H -0.00 0.25 -0.94 -0.55 8.46 7.22 2dzrA20 ARG 68 HA -0.00 0.05 0.52 -0.75 4.34 4.15 2dzrA20 ARG 68 HB2 -0.02 0.24 0.19 -0.04 1.90 2.27 2dzrA20 ARG 68 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 2dzrA20 ARG 68 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 2dzrA20 ARG 68 HG3 -0.01 0.23 0.03 -0.04 1.67 1.89 2dzrA20 ARG 68 HD2 -0.02 -0.09 -0.12 -0.04 3.22 2.94 2dzrA20 ARG 68 HD3 -0.05 -0.00 -0.01 -0.04 3.22 3.12 2dzrA20 ILE 69 H 0.01 0.51 0.23 -0.55 8.25 8.45 2dzrA20 ILE 69 HA 0.05 0.03 0.36 -0.75 4.18 3.86 2dzrA20 ILE 69 HB 0.04 -0.00 0.26 -0.04 1.89 2.14 2dzrA20 ILE 69 HG12 0.19 0.02 0.01 -0.04 1.49 1.67 2dzrA20 ILE 69 HG13 0.04 0.04 0.09 -0.04 1.21 1.34 2dzrA20 ILE 69 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2dzrA20 ILE 69 HD13 0.22 -0.01 -0.08 -0.04 0.88 0.96 2dzrA20 LEU 70 H -0.02 0.39 -0.11 -0.55 8.37 8.08 2dzrA20 LEU 70 HA -0.05 0.01 0.28 -0.75 4.35 3.84 2dzrA20 LEU 70 HB2 -0.02 0.09 -0.09 -0.04 1.64 1.57 2dzrA20 LEU 70 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 2dzrA20 LEU 70 HG -0.04 0.01 -0.07 -0.04 1.64 1.50 2dzrA20 LEU 70 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.76 2dzrA20 LEU 70 HD23 -0.10 -0.02 -0.22 -0.04 0.89 0.50 2dzrA20 ALA 71 H -0.00 0.26 -1.09 -0.55 8.40 7.02 2dzrA20 ALA 71 HA -0.00 0.00 0.59 -0.75 4.34 4.18 2dzrA20 ALA 71 HB3 -0.00 0.03 0.24 -0.04 1.41 1.64 2dzrA20 VAL 72 H 0.01 0.57 0.22 -0.55 8.24 8.50 2dzrA20 VAL 72 HA 0.02 0.10 0.79 -0.75 4.13 4.29 2dzrA20 VAL 72 HB 0.03 0.01 0.19 -0.04 2.12 2.31 2dzrA20 VAL 72 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.89 2dzrA20 VAL 72 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 2dzrA20 ALA 73 H 0.01 0.23 -0.79 -0.55 8.40 7.30 2dzrA20 ALA 73 HA 0.05 -0.05 0.22 -0.75 4.34 3.80 2dzrA20 ALA 73 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.32 2dzrA20 ASP 74 H 0.02 0.03 -0.71 -0.55 8.40 7.19 2dzrA20 ASP 74 HA 0.01 0.11 0.42 -0.75 4.63 4.42 2dzrA20 ASP 74 HB2 0.01 0.01 -0.08 -0.04 2.71 2.61 2dzrA20 ASP 74 HB3 0.00 -0.02 0.03 -0.04 2.70 2.68 2dzrA20 LYS 75 H 0.03 0.11 -0.08 -0.55 8.42 7.93 2dzrA20 LYS 75 HA 0.03 -0.02 0.40 -0.75 4.32 3.97 2dzrA20 LYS 75 HB2 0.04 0.08 0.17 -0.04 1.87 2.11 2dzrA20 LYS 75 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 2dzrA20 LYS 75 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 2dzrA20 LYS 75 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 2dzrA20 LYS 75 HD2 0.02 -0.10 0.00 -0.04 1.69 1.57 2dzrA20 LYS 75 HD3 0.02 -0.04 0.20 -0.04 1.68 1.82 2dzrA20 LYS 75 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2dzrA20 LYS 75 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2dzrA20 ILE 76 H 0.09 0.35 -0.22 -0.55 8.25 7.93 2dzrA20 ILE 76 HA 0.12 0.04 0.24 -0.75 4.18 3.83 2dzrA20 ILE 76 HB 0.21 0.15 -0.01 -0.04 1.89 2.20 2dzrA20 ILE 76 HG12 0.29 -0.07 -0.14 -0.04 1.49 1.53 2dzrA20 ILE 76 HG13 0.15 0.05 -0.21 -0.04 1.21 1.16 2dzrA20 ILE 76 HG23 0.57 -0.03 -0.23 -0.04 0.93 1.20 2dzrA20 ILE 76 HD13 0.23 -0.01 -0.18 -0.04 0.88 0.88 2dzrA20 LYS 77 H 0.07 0.69 0.43 -0.55 8.42 9.05 2dzrA20 LYS 77 HA 0.14 0.15 0.99 -0.75 4.32 4.85 2dzrA20 LYS 77 HB2 0.05 0.21 -0.01 -0.04 1.87 2.07 2dzrA20 LYS 77 HB3 0.03 -0.16 0.11 -0.04 1.79 1.72 2dzrA20 LYS 77 HG2 0.03 -0.04 -0.19 -0.04 1.46 1.22 2dzrA20 LYS 77 HG3 0.04 0.04 0.05 -0.04 1.46 1.55 2dzrA20 LYS 77 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 2dzrA20 LYS 77 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2dzrA20 LYS 77 HE2 0.02 -0.08 -0.05 -0.04 2.99 2.83 2dzrA20 LYS 77 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 2dzrA20 PHE 78 H 0.31 0.16 0.11 -0.55 8.34 8.37 2dzrA20 PHE 78 HA -0.13 0.32 0.81 -0.75 4.62 4.87 2dzrA20 PHE 78 HB2 -0.02 -0.00 0.04 -0.04 3.15 3.13 2dzrA20 PHE 78 HB3 -0.02 0.01 -0.10 -0.04 3.06 2.92 2dzrA20 PHE 78 HD2 0.15 -0.03 -0.22 -0.04 7.28 7.13 2dzrA20 PHE 78 HE2 0.10 -0.05 -0.15 -0.04 7.38 7.24 2dzrA20 PHE 78 HZ -0.57 -0.09 -0.10 -0.04 7.32 6.51 2dzrA20 THR 79 H -0.09 0.30 0.30 -0.55 8.28 8.24 2dzrA20 THR 79 HA 0.03 0.23 0.96 -0.75 4.39 4.86 2dzrA20 THR 79 HB -0.04 -0.24 0.18 -0.04 4.32 4.18 2dzrA20 THR 79 HG23 0.05 0.00 -0.07 -0.04 1.22 1.16 2dzrA20 VAL 80 H 0.14 0.32 0.06 -0.55 8.24 8.22 2dzrA20 VAL 80 HA 0.07 0.15 1.02 -0.75 4.13 4.62 2dzrA20 VAL 80 HB -0.04 0.23 0.06 -0.04 2.12 2.34 2dzrA20 VAL 80 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.84 2dzrA20 VAL 80 HG23 -0.20 -0.01 -0.37 -0.04 0.95 0.32 2dzrA20 THR 81 H 0.08 0.25 0.09 -0.55 8.28 8.14 2dzrA20 THR 81 HA 0.05 -0.00 0.35 -0.75 4.39 4.04 2dzrA20 THR 81 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 2dzrA20 THR 81 HG23 0.04 0.02 0.04 -0.04 1.22 1.28 2dzrA20 ARG 82 H 0.08 -0.05 -0.20 -0.55 8.46 7.74 2dzrA20 ARG 82 HA 0.03 -0.04 0.32 -0.75 4.34 3.89 2dzrA20 ARG 82 HB2 0.10 -0.01 -0.04 -0.04 1.90 1.91 2dzrA20 ARG 82 HB3 0.07 0.11 0.07 -0.04 1.80 2.01 2dzrA20 ARG 82 HG2 0.05 -0.02 0.06 -0.04 1.67 1.72 2dzrA20 ARG 82 HG3 0.05 -0.08 0.07 -0.04 1.67 1.67 2dzrA20 ARG 82 HD2 0.07 -0.03 0.02 -0.04 3.22 3.23 2dzrA20 ARG 82 HD3 0.07 0.04 -0.00 -0.04 3.22 3.29 2dzrA20 PRO 83 HA -0.27 0.16 0.64 -0.51 4.44 4.46 2dzrA20 PRO 83 HB2 -0.06 -0.00 0.02 -0.04 2.28 2.19 2dzrA20 PRO 83 HB3 -0.09 0.00 0.14 -0.04 2.02 2.03 2dzrA20 PRO 83 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 2dzrA20 PRO 83 HG3 -0.02 -0.01 0.10 -0.04 2.03 2.06 2dzrA20 PRO 83 HD2 0.03 0.04 0.23 -0.04 3.68 3.94 2dzrA20 PRO 83 HD3 0.00 0.07 0.23 -0.04 3.65 3.91 2dzrA20 PHE 84 H -0.47 0.25 0.28 -0.55 8.34 7.85 2dzrA20 PHE 84 HA -0.02 -0.03 0.53 -0.75 4.62 4.35 2dzrA20 PHE 84 HB2 -0.05 0.29 0.21 -0.04 3.15 3.56 2dzrA20 PHE 84 HB3 -0.04 0.04 -0.13 -0.04 3.06 2.89 2dzrA20 PHE 84 HD2 -0.04 0.13 -0.40 -0.04 7.28 6.93 2dzrA20 PHE 84 HE2 -0.03 -0.06 0.01 -0.04 7.38 7.27 2dzrA20 PHE 84 HZ -0.02 -0.15 0.04 -0.04 7.32 7.14 2dzrA20 GLN 85 H 0.17 0.17 0.19 -0.55 8.47 8.45 2dzrA20 GLN 85 HA 0.08 0.10 0.77 -0.75 4.36 4.56 2dzrA20 GLN 85 HB2 0.06 -0.01 0.13 -0.04 2.15 2.29 2dzrA20 GLN 85 HB3 0.05 0.08 0.06 -0.04 2.02 2.17 2dzrA20 GLN 85 HG2 0.02 0.01 0.10 -0.04 2.40 2.49 2dzrA20 GLN 85 HG3 0.03 -0.05 -0.01 -0.04 2.39 2.32 2dzrA20 GLN 85 HE21 0.01 0.00 0.09 -0.04 6.97 7.03 2dzrA20 GLN 85 HE22 0.01 -0.03 0.05 -0.04 7.69 7.67 2dzrA20 GLY 86 H 0.06 0.13 0.23 -0.55 8.43 8.31 2dzrA20 GLY 86 HA2 0.06 0.29 0.84 -0.51 4.01 4.69 2dzrA20 GLY 86 HA3 0.09 -0.00 0.27 -0.51 4.01 3.85 2dzrA20 LEU 87 H 0.01 0.37 0.20 -0.55 8.37 8.40 2dzrA20 LEU 87 HA 0.01 0.04 0.67 -0.75 4.35 4.31 2dzrA20 LEU 87 HB2 -0.01 0.01 -0.24 -0.04 1.64 1.36 2dzrA20 LEU 87 HB3 -0.01 0.13 -0.06 -0.04 1.64 1.66 2dzrA20 LEU 87 HG 0.00 -0.01 0.21 -0.04 1.64 1.81 2dzrA20 LEU 87 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 2dzrA20 LEU 87 HD23 -0.00 0.02 0.06 -0.04 0.89 0.93 2dzrA20 ILE 88 H 0.00 0.06 0.16 -0.55 8.25 7.93 2dzrA20 ILE 88 HA -0.00 0.11 0.59 -0.75 4.18 4.12 2dzrA20 ILE 88 HB -0.00 -0.03 0.15 -0.04 1.89 1.97 2dzrA20 ILE 88 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 2dzrA20 ILE 88 HG13 0.00 -0.01 -0.03 -0.04 1.21 1.13 2dzrA20 ILE 88 HG23 -0.00 0.06 0.01 -0.04 0.93 0.95 2dzrA20 ILE 88 HD13 0.00 -0.02 0.07 -0.04 0.88 0.89 2dzrA20 PRO 89 HA -0.01 0.15 0.48 -0.51 4.44 4.55 2dzrA20 PRO 89 HB2 -0.01 0.03 0.10 -0.04 2.28 2.36 2dzrA20 PRO 89 HB3 -0.02 0.07 0.13 -0.04 2.02 2.16 2dzrA20 PRO 89 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.98 2dzrA20 PRO 89 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2dzrA20 PRO 89 HD2 -0.00 0.02 0.18 -0.04 3.68 3.84 2dzrA20 PRO 89 HD3 -0.00 0.18 0.28 -0.04 3.65 4.06 2dzrA20 LYS 90 H -0.01 0.23 0.19 -0.55 8.42 8.27 2dzrA20 LYS 90 HA -0.01 0.17 0.83 -0.75 4.32 4.56 2dzrA20 LYS 90 HB2 -0.01 -0.03 -0.04 -0.04 1.87 1.74 2dzrA20 LYS 90 HB3 -0.01 0.09 -0.02 -0.04 1.79 1.81 2dzrA20 LYS 90 HG2 -0.00 -0.02 0.13 -0.04 1.46 1.53 2dzrA20 LYS 90 HG3 -0.01 0.09 -0.08 -0.04 1.46 1.42 2dzrA20 LYS 90 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 2dzrA20 LYS 90 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 2dzrA20 LYS 90 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.90 2dzrA20 LYS 90 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.98 2dzrA20 PRO 91 HA -0.00 0.07 0.59 -0.51 4.44 4.58 2dzrA20 PRO 91 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 2dzrA20 PRO 91 HB3 -0.00 0.00 0.10 -0.04 2.02 2.08 2dzrA20 PRO 91 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2dzrA20 PRO 91 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 2dzrA20 PRO 91 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 2dzrA20 PRO 91 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 2dzrA20 ASP 92 H -0.01 0.13 0.24 -0.55 8.40 8.22 2dzrA20 ASP 92 HA -0.01 0.25 1.00 -0.75 4.63 5.13 2dzrA20 ASP 92 HB2 -0.01 0.03 0.12 -0.04 2.71 2.81 2dzrA20 ASP 92 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.72 2dzrA20 GLU 93 H -0.01 0.39 0.25 -0.55 8.60 8.68 2dzrA20 GLU 93 HA -0.00 0.02 0.44 -0.75 4.29 3.99 2dzrA20 GLU 93 HB2 -0.00 -0.10 0.11 -0.04 2.09 2.06 2dzrA20 GLU 93 HB3 -0.00 0.20 -0.02 -0.04 1.99 2.13 2dzrA20 GLU 93 HG2 -0.00 0.01 -0.27 -0.04 2.34 2.04 2dzrA20 GLU 93 HG3 -0.00 0.04 -0.19 -0.04 2.34 2.14 2dzrA20 SER 94 H -0.00 0.04 0.11 -0.55 8.46 8.07 2dzrA20 SER 94 HA -0.00 -0.02 0.41 -0.75 4.49 4.13 2dzrA20 SER 94 HB2 -0.00 -0.07 -0.08 -0.04 3.95 3.76 2dzrA20 SER 94 HB3 -0.00 0.25 0.08 -0.04 3.93 4.21 2dzrA20 GLY 95 H -0.00 0.23 0.07 -0.55 8.43 8.18 2dzrA20 GLY 95 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 2dzrA20 GLY 95 HA3 -0.01 0.10 0.55 -0.51 4.01 4.14 2dzrA20 PRO 96 HA -0.00 0.14 0.44 -0.51 4.44 4.50 2dzrA20 PRO 96 HB2 -0.00 -0.02 0.09 -0.04 2.28 2.30 2dzrA20 PRO 96 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2dzrA20 PRO 96 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.99 2dzrA20 PRO 96 HG3 -0.01 0.08 0.01 -0.04 2.03 2.07 2dzrA20 PRO 96 HD2 -0.00 0.02 -0.03 -0.04 3.68 3.62 2dzrA20 PRO 96 HD3 -0.01 0.20 0.01 -0.04 3.65 3.81 2dzrA20 SER 97 H -0.00 0.11 0.08 -0.55 8.46 8.10 2dzrA20 SER 97 HA -0.00 -0.01 0.41 -0.75 4.49 4.14 2dzrA20 SER 97 HB2 -0.00 -0.06 -0.24 -0.04 3.95 3.61 2dzrA20 SER 97 HB3 -0.00 0.14 0.32 -0.04 3.93 4.35 2dzrA20 SER 98 H -0.00 0.83 0.23 -0.55 8.46 8.96 2dzrA20 SER 98 HA -0.00 0.08 0.44 -0.75 4.49 4.25 2dzrA20 SER 98 HB2 -0.00 -0.05 -0.27 -0.04 3.95 3.59 2dzrA20 SER 98 HB3 -0.00 -0.01 -0.07 -0.04 3.93 3.81 2dzrA20 GLY 99 H -0.00 0.06 0.03 -0.55 8.43 7.97 2dzrA20 GLY 99 HA2 -0.00 0.03 0.16 -0.51 4.01 3.69 2dzrA20 GLY 99 HA3 -0.00 0.28 0.72 -0.51 4.01 4.50