============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 6 1.000 22.709 -6.639 -1.528 -99.200 -91.000 HIS 16 0.900 12.662 -4.934 -2.333 -99.200 -91.000 TYR 24 0.840 14.947 2.523 5.348 -99.200 -91.000 PHE 25 1.000 7.775 -2.456 5.233 -99.200 -91.000 HIS 34 0.900 2.913 -1.181 4.895 -99.200 -91.000 PHE 35 1.000 3.230 -1.310 -0.315 -99.200 -91.000 HIS 40 0.900 -0.424 2.546 3.370 -99.200 -91.000 TYR 52 0.840 4.464 7.238 -16.282 -99.200 -91.000 TYR 66 0.840 15.286 -10.975 -38.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zr9A13 ASP 28 H 0.00 -0.00 0.07 -0.55 8.40 7.92 1zr9A13 ASP 28 HA 0.02 -0.08 0.20 -0.75 4.63 4.01 1zr9A13 ASP 28 HB2 -0.01 -0.06 0.06 -0.04 2.71 2.66 1zr9A13 ASP 28 HB3 -0.02 0.03 0.02 -0.04 2.70 2.69 1zr9A13 PRO 29 HA 0.04 0.09 0.42 -0.51 4.44 4.49 1zr9A13 PRO 29 HB2 0.17 -0.08 0.06 -0.04 2.28 2.40 1zr9A13 PRO 29 HB3 0.12 0.01 0.18 -0.04 2.02 2.29 1zr9A13 PRO 29 HG2 0.17 0.04 0.08 -0.04 2.03 2.27 1zr9A13 PRO 29 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1zr9A13 PRO 29 HD2 0.05 0.11 0.14 -0.04 3.68 3.94 1zr9A13 PRO 29 HD3 0.05 0.11 0.14 -0.04 3.65 3.91 1zr9A13 ASN 30 H 0.07 0.08 0.15 -0.55 8.53 8.29 1zr9A13 ASN 30 HA -0.00 0.14 0.35 -0.75 4.76 4.49 1zr9A13 ASN 30 HB2 0.05 0.04 0.15 -0.04 2.88 3.08 1zr9A13 ASN 30 HB3 0.10 -0.14 0.15 -0.04 2.79 2.86 1zr9A13 ASN 30 HD21 0.02 0.01 0.05 -0.04 7.03 7.06 1zr9A13 ASN 30 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1zr9A13 ALA 31 H -0.14 -0.03 -0.22 -0.55 8.40 7.46 1zr9A13 ALA 31 HA -1.12 -0.01 0.26 -0.75 4.34 2.72 1zr9A13 ALA 31 HB3 -0.24 0.07 0.01 -0.04 1.41 1.21 1zr9A13 GLU 32 H -0.10 -0.04 -0.18 -0.55 8.60 7.73 1zr9A13 GLU 32 HA -0.04 0.15 0.38 -0.75 4.29 4.03 1zr9A13 GLU 32 HB2 0.06 -0.01 0.03 -0.04 2.09 2.13 1zr9A13 GLU 32 HB3 0.19 -0.08 0.02 -0.04 1.99 2.07 1zr9A13 GLU 32 HG2 0.06 -0.03 -0.02 -0.04 2.34 2.30 1zr9A13 GLU 32 HG3 0.06 0.03 -0.09 -0.04 2.34 2.29 1zr9A13 PHE 33 H -0.28 -0.12 -0.28 -0.55 8.34 7.10 1zr9A13 PHE 33 HA 0.02 0.25 0.68 -0.75 4.62 4.81 1zr9A13 PHE 33 HB2 0.05 0.02 -0.05 -0.04 3.15 3.13 1zr9A13 PHE 33 HB3 0.04 -0.00 -0.05 -0.04 3.06 3.01 1zr9A13 PHE 33 HD2 0.03 0.03 -0.24 -0.04 7.28 7.06 1zr9A13 PHE 33 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 1zr9A13 PHE 33 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 1zr9A13 ASP 34 H 0.14 0.58 0.25 -0.55 8.40 8.82 1zr9A13 ASP 34 HA -0.05 0.28 0.94 -0.75 4.63 5.05 1zr9A13 ASP 34 HB2 0.03 0.12 0.07 -0.04 2.71 2.89 1zr9A13 ASP 34 HB3 0.07 -0.07 0.05 -0.04 2.70 2.71 1zr9A13 PRO 35 HA 0.27 0.06 0.25 -0.51 4.44 4.51 1zr9A13 PRO 35 HB2 0.08 0.04 -0.02 -0.04 2.28 2.34 1zr9A13 PRO 35 HB3 0.16 0.02 0.07 -0.04 2.02 2.23 1zr9A13 PRO 35 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1zr9A13 PRO 35 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 1zr9A13 PRO 35 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1zr9A13 PRO 35 HD3 -0.10 0.28 0.20 -0.04 3.65 3.99 1zr9A13 ASP 36 H 0.04 0.07 -0.30 -0.55 8.40 7.65 1zr9A13 ASP 36 HA 0.02 0.18 0.62 -0.75 4.63 4.69 1zr9A13 ASP 36 HB2 -0.00 -0.01 0.01 -0.04 2.71 2.67 1zr9A13 ASP 36 HB3 -0.01 -0.01 -0.02 -0.04 2.70 2.62 1zr9A13 LEU 37 H 0.04 -0.01 -0.36 -0.55 8.37 7.51 1zr9A13 LEU 37 HA -0.08 0.18 0.51 -0.75 4.35 4.20 1zr9A13 LEU 37 HB2 0.10 0.02 -0.19 -0.04 1.64 1.53 1zr9A13 LEU 37 HB3 0.18 0.01 -0.23 -0.04 1.64 1.56 1zr9A13 LEU 37 HG -0.18 0.05 -0.06 -0.04 1.64 1.41 1zr9A13 LEU 37 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 1zr9A13 LEU 37 HD23 0.18 0.02 -0.04 -0.04 0.89 1.00 1zr9A13 PRO 38 HA 0.07 0.04 0.38 -0.51 4.44 4.41 1zr9A13 PRO 38 HB2 0.14 -0.05 -0.43 -0.04 2.28 1.90 1zr9A13 PRO 38 HB3 0.04 -0.02 -0.11 -0.04 2.02 1.89 1zr9A13 PRO 38 HG2 -0.02 0.07 0.07 -0.04 2.03 2.10 1zr9A13 PRO 38 HG3 -0.02 0.09 0.06 -0.04 2.03 2.11 1zr9A13 PRO 38 HD2 -0.11 0.05 0.16 -0.04 3.68 3.73 1zr9A13 PRO 38 HD3 -0.11 0.32 0.28 -0.04 3.65 4.10 1zr9A13 GLY 39 H 0.09 0.17 0.22 -0.55 8.43 8.37 1zr9A13 GLY 39 HA2 0.15 0.27 0.46 -0.51 4.01 4.38 1zr9A13 GLY 39 HA3 0.24 0.30 0.48 -0.51 4.01 4.53 1zr9A13 GLY 40 H 0.15 0.46 -0.23 -0.55 8.43 8.26 1zr9A13 GLY 40 HA2 0.25 0.41 0.32 -0.51 4.01 4.48 1zr9A13 GLY 40 HA3 0.26 0.01 0.45 -0.51 4.01 4.23 1zr9A13 GLY 41 H 0.21 0.35 -1.00 -0.55 8.43 7.44 1zr9A13 GLY 41 HA2 0.34 0.07 0.12 -0.51 4.01 4.03 1zr9A13 GLY 41 HA3 0.22 0.09 0.50 -0.51 4.01 4.32 1zr9A13 LEU 42 H 0.08 0.37 -0.45 -0.55 8.37 7.83 1zr9A13 LEU 42 HA -0.06 0.15 0.50 -0.75 4.35 4.19 1zr9A13 LEU 42 HB2 -0.30 0.10 0.05 -0.04 1.64 1.45 1zr9A13 LEU 42 HB3 -0.26 -0.06 0.05 -0.04 1.64 1.33 1zr9A13 LEU 42 HG 0.08 -0.03 -0.08 -0.04 1.64 1.57 1zr9A13 LEU 42 HD13 0.08 -0.03 -0.20 -0.04 0.93 0.73 1zr9A13 LEU 42 HD23 0.01 0.09 -0.06 -0.04 0.89 0.89 1zr9A13 HIS 43 H 0.10 0.16 -0.24 -0.55 8.41 7.89 1zr9A13 HIS 43 HA 0.06 0.20 0.95 -0.75 4.63 5.09 1zr9A13 HIS 43 HB2 0.09 0.11 -0.01 -0.04 3.26 3.41 1zr9A13 HIS 43 HB3 0.05 -0.08 -0.14 -0.04 3.20 2.99 1zr9A13 HIS 43 HD2 0.05 0.21 0.09 -0.04 6.97 7.29 1zr9A13 HIS 43 HE1 0.03 0.03 0.00 -0.04 7.75 7.76 1zr9A13 ARG 44 H 0.09 0.36 0.02 -0.55 8.46 8.39 1zr9A13 ARG 44 HA 0.22 0.20 0.84 -0.75 4.34 4.85 1zr9A13 ARG 44 HB2 -0.06 -0.03 -0.17 -0.04 1.90 1.60 1zr9A13 ARG 44 HB3 -0.15 0.10 -0.13 -0.04 1.80 1.57 1zr9A13 ARG 44 HG2 -0.52 0.00 -0.18 -0.04 1.67 0.94 1zr9A13 ARG 44 HG3 -0.09 -0.11 -0.72 -0.04 1.67 0.70 1zr9A13 ARG 44 HD2 -0.64 -0.02 -0.19 -0.04 3.22 2.34 1zr9A13 ARG 44 HD3 -0.47 -0.00 -0.11 -0.04 3.22 2.60 1zr9A13 CYS 45 H 0.28 0.40 0.13 -0.55 8.50 8.77 1zr9A13 CYS 45 HA 0.29 0.23 1.04 -0.75 4.58 5.39 1zr9A13 CYS 45 HB2 0.18 0.07 0.04 -0.04 2.97 3.22 1zr9A13 CYS 45 HB3 0.25 0.00 0.15 -0.04 2.97 3.33 1zr9A13 LEU 46 H 0.12 0.28 0.09 -0.55 8.37 8.31 1zr9A13 LEU 46 HA 0.03 0.13 0.28 -0.75 4.35 4.03 1zr9A13 LEU 46 HB2 0.03 -0.01 0.08 -0.04 1.64 1.71 1zr9A13 LEU 46 HB3 0.02 0.07 0.02 -0.04 1.64 1.72 1zr9A13 LEU 46 HG 0.04 0.00 0.04 -0.04 1.64 1.68 1zr9A13 LEU 46 HD13 0.01 0.02 0.01 -0.04 0.93 0.92 1zr9A13 LEU 46 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1zr9A13 ALA 47 H 0.11 0.03 -0.14 -0.55 8.40 7.86 1zr9A13 ALA 47 HA 0.07 0.16 0.40 -0.75 4.34 4.21 1zr9A13 ALA 47 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 1zr9A13 CYS 48 H 0.18 0.06 -0.56 -0.55 8.50 7.63 1zr9A13 CYS 48 HA 0.12 0.30 1.01 -0.75 4.58 5.26 1zr9A13 CYS 48 HB2 0.14 -0.07 0.02 -0.04 2.97 3.03 1zr9A13 CYS 48 HB3 0.07 0.03 0.06 -0.04 2.97 3.09 1zr9A13 ALA 49 H 0.07 0.33 0.03 -0.55 8.40 8.28 1zr9A13 ALA 49 HA -0.02 0.02 0.26 -0.75 4.34 3.84 1zr9A13 ALA 49 HB3 0.04 0.05 0.01 -0.04 1.41 1.47 1zr9A13 ARG 50 H 0.01 0.04 -0.21 -0.55 8.46 7.75 1zr9A13 ARG 50 HA -0.02 0.23 0.91 -0.75 4.34 4.70 1zr9A13 ARG 50 HB2 -0.35 -0.10 -0.04 -0.04 1.90 1.37 1zr9A13 ARG 50 HB3 -0.85 0.02 -0.13 -0.04 1.80 0.81 1zr9A13 ARG 50 HG2 -0.29 -0.04 -0.04 -0.04 1.67 1.25 1zr9A13 ARG 50 HG3 -0.18 0.03 -0.01 -0.04 1.67 1.47 1zr9A13 ARG 50 HD2 -0.04 0.13 -0.37 -0.04 3.22 2.90 1zr9A13 ARG 50 HD3 -0.06 -0.09 -0.12 -0.04 3.22 2.90 1zr9A13 TYR 51 H 0.05 0.22 0.17 -0.55 8.29 8.18 1zr9A13 TYR 51 HA 0.06 0.19 0.85 -0.75 4.56 4.91 1zr9A13 TYR 51 HB2 -0.08 -0.04 0.20 -0.04 3.06 3.11 1zr9A13 TYR 51 HB3 0.01 0.13 0.04 -0.04 2.98 3.11 1zr9A13 TYR 51 HD2 -0.01 -0.01 -0.02 -0.04 7.15 7.06 1zr9A13 TYR 51 HE2 0.01 0.05 -0.04 -0.04 6.85 6.83 1zr9A13 PHE 52 H 0.35 0.62 0.22 -0.55 8.34 8.97 1zr9A13 PHE 52 HA 0.02 0.20 0.93 -0.75 4.62 5.01 1zr9A13 PHE 52 HB2 -0.00 0.07 -0.08 -0.04 3.15 3.09 1zr9A13 PHE 52 HB3 -0.03 -0.14 -0.01 -0.04 3.06 2.84 1zr9A13 PHE 52 HD2 -0.06 0.05 -0.15 -0.04 7.28 7.08 1zr9A13 PHE 52 HE2 -0.20 -0.02 -0.07 -0.04 7.38 7.05 1zr9A13 PHE 52 HZ -0.83 0.03 -0.07 -0.04 7.32 6.40 1zr9A13 ILE 53 H 0.13 0.18 0.12 -0.55 8.25 8.14 1zr9A13 ILE 53 HA 0.08 -0.07 0.32 -0.75 4.18 3.75 1zr9A13 ILE 53 HB 0.03 -0.03 0.14 -0.04 1.89 1.99 1zr9A13 ILE 53 HG12 0.04 0.01 0.11 -0.04 1.49 1.61 1zr9A13 ILE 53 HG13 0.02 0.06 0.06 -0.04 1.21 1.31 1zr9A13 ILE 53 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 1zr9A13 ILE 53 HD13 0.03 -0.01 0.03 -0.04 0.88 0.89 1zr9A13 ASP 54 H 0.04 0.11 -0.17 -0.55 8.40 7.83 1zr9A13 ASP 54 HA -0.28 0.33 0.91 -0.75 4.63 4.84 1zr9A13 ASP 54 HB2 -0.08 0.19 -0.26 -0.04 2.71 2.52 1zr9A13 ASP 54 HB3 -0.08 -0.09 -0.03 -0.04 2.70 2.46 1zr9A13 SER 55 H -0.65 0.28 0.17 -0.55 8.46 7.72 1zr9A13 SER 55 HA -0.12 0.10 0.46 -0.75 4.49 4.18 1zr9A13 SER 55 HB2 -0.16 0.10 0.12 -0.04 3.95 3.97 1zr9A13 SER 55 HB3 -0.13 0.03 0.09 -0.04 3.93 3.88 1zr9A13 THR 56 H -0.14 0.08 -0.22 -0.55 8.28 7.46 1zr9A13 THR 56 HA -0.05 0.15 0.44 -0.75 4.39 4.17 1zr9A13 THR 56 HB -0.05 -0.02 -0.02 -0.04 4.32 4.19 1zr9A13 THR 56 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.15 1zr9A13 ASN 57 H -0.09 0.18 -0.40 -0.55 8.53 7.67 1zr9A13 ASN 57 HA -0.05 0.13 0.46 -0.75 4.76 4.55 1zr9A13 ASN 57 HB2 0.02 0.17 0.14 -0.04 2.88 3.17 1zr9A13 ASN 57 HB3 0.15 0.05 -0.00 -0.04 2.79 2.95 1zr9A13 ASN 57 HD21 0.03 0.05 0.00 -0.04 7.03 7.07 1zr9A13 ASN 57 HD22 0.07 0.06 0.02 -0.04 7.74 7.85 1zr9A13 LEU 58 H -0.24 0.28 -0.16 -0.55 8.37 7.71 1zr9A13 LEU 58 HA -1.06 0.06 0.41 -0.75 4.35 3.01 1zr9A13 LEU 58 HB2 -0.13 0.02 0.17 -0.04 1.64 1.66 1zr9A13 LEU 58 HB3 -0.07 0.06 -0.13 -0.04 1.64 1.45 1zr9A13 LEU 58 HG 0.04 0.06 -0.21 -0.04 1.64 1.49 1zr9A13 LEU 58 HD13 -0.79 -0.03 -0.24 -0.04 0.93 -0.18 1zr9A13 LEU 58 HD23 -0.12 0.01 -0.30 -0.04 0.89 0.44 1zr9A13 LYS 59 H -0.10 0.71 -0.07 -0.55 8.42 8.40 1zr9A13 LYS 59 HA 0.19 0.05 0.35 -0.75 4.32 4.16 1zr9A13 LYS 59 HB2 0.04 0.03 0.09 -0.04 1.87 1.99 1zr9A13 LYS 59 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 1zr9A13 LYS 59 HG2 0.03 0.02 -0.17 -0.04 1.46 1.30 1zr9A13 LYS 59 HG3 0.07 0.00 0.00 -0.04 1.46 1.49 1zr9A13 LYS 59 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1zr9A13 LYS 59 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 1zr9A13 LYS 59 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 1zr9A13 LYS 59 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1zr9A13 THR 60 H -0.09 0.44 -0.40 -0.55 8.28 7.67 1zr9A13 THR 60 HA -0.03 0.04 0.45 -0.75 4.39 4.09 1zr9A13 THR 60 HB -0.05 0.11 0.17 -0.04 4.32 4.51 1zr9A13 THR 60 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1zr9A13 HIS 61 H -0.21 0.54 -0.19 -0.55 8.41 8.01 1zr9A13 HIS 61 HA -0.11 0.02 0.52 -0.75 4.63 4.30 1zr9A13 HIS 61 HB2 -0.30 -0.04 0.09 -0.04 3.26 2.97 1zr9A13 HIS 61 HB3 -0.92 0.08 0.24 -0.04 3.20 2.55 1zr9A13 HIS 61 HD2 -0.95 -0.03 -0.09 -0.04 6.97 5.86 1zr9A13 HIS 61 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.61 1zr9A13 PHE 62 H -0.31 0.60 -0.19 -0.55 8.34 7.89 1zr9A13 PHE 62 HA -0.18 0.08 0.60 -0.75 4.62 4.37 1zr9A13 PHE 62 HB2 -0.06 0.03 0.04 -0.04 3.15 3.12 1zr9A13 PHE 62 HB3 -0.06 -0.05 0.16 -0.04 3.06 3.06 1zr9A13 PHE 62 HD2 -0.04 -0.01 -0.16 -0.04 7.28 7.03 1zr9A13 PHE 62 HE2 0.05 -0.07 -0.09 -0.04 7.38 7.23 1zr9A13 PHE 62 HZ 0.02 -0.00 -0.04 -0.04 7.32 7.25 1zr9A13 ARG 63 H -0.04 0.34 -0.83 -0.55 8.46 7.37 1zr9A13 ARG 63 HA 0.03 0.09 0.61 -0.75 4.34 4.31 1zr9A13 ARG 63 HB2 -0.01 0.10 0.07 -0.04 1.90 2.03 1zr9A13 ARG 63 HB3 0.00 -0.10 0.11 -0.04 1.80 1.77 1zr9A13 ARG 63 HG2 -0.01 0.13 0.22 -0.04 1.67 1.97 1zr9A13 ARG 63 HG3 -0.00 -0.09 0.07 -0.04 1.67 1.60 1zr9A13 ARG 63 HD2 0.03 0.09 -0.10 -0.04 3.22 3.19 1zr9A13 ARG 63 HD3 0.01 -0.08 -0.08 -0.04 3.22 3.02 1zr9A13 SER 64 H -0.04 0.31 -0.36 -0.55 8.46 7.83 1zr9A13 SER 64 HA -0.00 0.05 0.68 -0.75 4.49 4.47 1zr9A13 SER 64 HB2 -0.08 0.07 0.23 -0.04 3.95 4.12 1zr9A13 SER 64 HB3 -0.04 -0.10 0.11 -0.04 3.93 3.86 1zr9A13 LYS 65 H 0.02 0.30 0.23 -0.55 8.42 8.41 1zr9A13 LYS 65 HA 0.03 0.17 0.33 -0.75 4.32 4.09 1zr9A13 LYS 65 HB2 0.01 0.16 0.13 -0.04 1.87 2.13 1zr9A13 LYS 65 HB3 0.01 -0.06 0.15 -0.04 1.79 1.85 1zr9A13 LYS 65 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 1zr9A13 LYS 65 HG3 0.00 0.03 0.05 -0.04 1.46 1.50 1zr9A13 LYS 65 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1zr9A13 LYS 65 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1zr9A13 LYS 65 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1zr9A13 LYS 65 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1zr9A13 ASP 66 H 0.03 0.12 -0.08 -0.55 8.40 7.92 1zr9A13 ASP 66 HA 0.03 0.11 0.37 -0.75 4.63 4.38 1zr9A13 ASP 66 HB2 0.02 0.03 0.10 -0.04 2.71 2.81 1zr9A13 ASP 66 HB3 0.03 -0.01 0.02 -0.04 2.70 2.70 1zr9A13 HIS 67 H 0.11 0.11 -0.60 -0.55 8.41 7.49 1zr9A13 HIS 67 HA 0.02 0.08 0.44 -0.75 4.63 4.41 1zr9A13 HIS 67 HB2 0.01 -0.03 0.07 -0.04 3.26 3.26 1zr9A13 HIS 67 HB3 -0.00 0.31 0.16 -0.04 3.20 3.63 1zr9A13 HIS 67 HD2 0.04 0.06 -0.06 -0.04 6.97 6.97 1zr9A13 HIS 67 HE1 0.16 0.05 -0.13 -0.04 7.75 7.79 1zr9A13 LYS 68 H 0.10 0.42 -0.02 -0.55 8.42 8.37 1zr9A13 LYS 68 HA -0.17 0.02 0.40 -0.75 4.32 3.82 1zr9A13 LYS 68 HB2 -0.03 0.07 0.12 -0.04 1.87 2.00 1zr9A13 LYS 68 HB3 -0.11 -0.01 0.07 -0.04 1.79 1.71 1zr9A13 LYS 68 HG2 -0.16 -0.10 0.06 -0.04 1.46 1.22 1zr9A13 LYS 68 HG3 0.06 0.17 0.11 -0.04 1.46 1.76 1zr9A13 LYS 68 HD2 0.05 0.10 0.07 -0.04 1.69 1.87 1zr9A13 LYS 68 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 1zr9A13 LYS 68 HE2 -0.07 -0.02 0.00 -0.04 2.99 2.86 1zr9A13 LYS 68 HE3 -0.10 -0.01 0.01 -0.04 2.99 2.84 1zr9A13 LYS 69 H 0.01 0.55 -0.30 -0.55 8.42 8.12 1zr9A13 LYS 69 HA -0.02 0.05 0.45 -0.75 4.32 4.05 1zr9A13 LYS 69 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 1zr9A13 LYS 69 HB3 0.02 0.12 0.16 -0.04 1.79 2.04 1zr9A13 LYS 69 HG2 0.00 0.03 -0.35 -0.04 1.46 1.10 1zr9A13 LYS 69 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1zr9A13 LYS 69 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1zr9A13 LYS 69 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1zr9A13 LYS 69 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1zr9A13 LYS 69 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 1zr9A13 ARG 70 H 0.03 0.50 -0.15 -0.55 8.46 8.29 1zr9A13 ARG 70 HA 0.01 0.01 0.35 -0.75 4.34 3.96 1zr9A13 ARG 70 HB2 0.06 0.06 0.18 -0.04 1.90 2.16 1zr9A13 ARG 70 HB3 0.06 0.09 0.19 -0.04 1.80 2.11 1zr9A13 ARG 70 HG2 0.07 -0.02 0.01 -0.04 1.67 1.68 1zr9A13 ARG 70 HG3 0.03 -0.01 -0.08 -0.04 1.67 1.57 1zr9A13 ARG 70 HD2 0.02 -0.01 0.09 -0.04 3.22 3.27 1zr9A13 ARG 70 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 1zr9A13 LEU 71 H -0.06 0.47 -0.25 -0.55 8.37 7.98 1zr9A13 LEU 71 HA -0.05 0.03 0.47 -0.75 4.35 4.05 1zr9A13 LEU 71 HB2 -0.16 0.10 0.16 -0.04 1.64 1.70 1zr9A13 LEU 71 HB3 -0.12 0.01 0.00 -0.04 1.64 1.48 1zr9A13 LEU 71 HG -0.09 -0.02 0.03 -0.04 1.64 1.52 1zr9A13 LEU 71 HD13 -0.22 0.03 -0.05 -0.04 0.93 0.65 1zr9A13 LEU 71 HD23 -0.22 -0.04 -0.02 -0.04 0.89 0.57 1zr9A13 LYS 72 H -0.06 0.41 -0.25 -0.55 8.42 7.97 1zr9A13 LYS 72 HA -0.05 0.33 0.59 -0.75 4.32 4.44 1zr9A13 LYS 72 HB2 -0.06 0.06 0.16 -0.04 1.87 1.99 1zr9A13 LYS 72 HB3 -0.03 -0.02 0.10 -0.04 1.79 1.79 1zr9A13 LYS 72 HG2 -0.04 -0.06 0.12 -0.04 1.46 1.44 1zr9A13 LYS 72 HG3 -0.05 0.12 0.21 -0.04 1.46 1.70 1zr9A13 LYS 72 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.56 1zr9A13 LYS 72 HD3 -0.03 -0.07 0.01 -0.04 1.68 1.55 1zr9A13 LYS 72 HE2 -0.04 -0.00 0.10 -0.04 2.99 3.00 1zr9A13 LYS 72 HE3 -0.03 -0.11 0.02 -0.04 2.99 2.83 1zr9A13 GLN 73 H -0.02 0.45 -0.29 -0.55 8.47 8.06 1zr9A13 GLN 73 HA -0.02 0.04 0.56 -0.75 4.36 4.19 1zr9A13 GLN 73 HB2 -0.01 0.15 0.10 -0.04 2.15 2.35 1zr9A13 GLN 73 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.94 1zr9A13 GLN 73 HG2 -0.01 0.35 -0.01 -0.04 2.40 2.70 1zr9A13 GLN 73 HG3 -0.00 -0.09 -0.03 -0.04 2.39 2.23 1zr9A13 GLN 73 HE21 -0.02 0.05 -0.22 -0.04 6.97 6.74 1zr9A13 GLN 73 HE22 -0.01 -0.05 -0.08 -0.04 7.69 7.50 1zr9A13 LEU 74 H -0.02 0.25 -0.39 -0.55 8.37 7.66 1zr9A13 LEU 74 HA -0.01 0.02 0.50 -0.75 4.35 4.10 1zr9A13 LEU 74 HB2 -0.02 0.22 0.22 -0.04 1.64 2.01 1zr9A13 LEU 74 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 1zr9A13 LEU 74 HG -0.00 0.33 0.10 -0.04 1.64 2.03 1zr9A13 LEU 74 HD13 0.00 -0.05 -0.03 -0.04 0.93 0.82 1zr9A13 LEU 74 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1zr9A13 SER 75 H -0.03 0.35 -0.36 -0.55 8.46 7.88 1zr9A13 SER 75 HA -0.03 0.05 0.74 -0.75 4.49 4.49 1zr9A13 SER 75 HB2 -0.03 -0.08 -0.11 -0.04 3.95 3.68 1zr9A13 SER 75 HB3 -0.02 0.01 -0.15 -0.04 3.93 3.72 1zr9A13 VAL 76 H -0.04 0.10 -0.04 -0.55 8.24 7.71 1zr9A13 VAL 76 HA -0.04 0.24 0.42 -0.75 4.13 4.00 1zr9A13 VAL 76 HB -0.05 -0.16 0.18 -0.04 2.12 2.06 1zr9A13 VAL 76 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 1zr9A13 VAL 76 HG23 -0.03 0.02 0.05 -0.04 0.95 0.95 1zr9A13 GLU 77 H -0.07 0.12 0.02 -0.55 8.60 8.13 1zr9A13 GLU 77 HA -0.06 0.32 0.90 -0.75 4.29 4.70 1zr9A13 GLU 77 HB2 -0.12 -0.02 0.17 -0.04 2.09 2.08 1zr9A13 GLU 77 HB3 -0.10 -0.11 0.06 -0.04 1.99 1.81 1zr9A13 GLU 77 HG2 -0.06 -0.02 -0.14 -0.04 2.34 2.07 1zr9A13 GLU 77 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1zr9A13 PRO 78 HA -0.02 0.13 0.49 -0.51 4.44 4.53 1zr9A13 PRO 78 HB2 0.01 0.01 0.18 -0.04 2.28 2.44 1zr9A13 PRO 78 HB3 -0.03 0.06 -0.02 -0.04 2.02 1.99 1zr9A13 PRO 78 HG2 -0.02 0.04 -0.11 -0.04 2.03 1.91 1zr9A13 PRO 78 HG3 -0.05 0.07 -0.02 -0.04 2.03 1.99 1zr9A13 PRO 78 HD2 -0.04 0.00 -0.04 -0.04 3.68 3.56 1zr9A13 PRO 78 HD3 -0.05 0.40 -0.06 -0.04 3.65 3.90 1zr9A13 TYR 79 H -0.17 0.19 -0.69 -0.55 8.29 7.07 1zr9A13 TYR 79 HA -0.02 -0.11 0.40 -0.75 4.56 4.08 1zr9A13 TYR 79 HB2 -0.02 0.27 0.31 -0.04 3.06 3.58 1zr9A13 TYR 79 HB3 -0.01 -0.06 0.07 -0.04 2.98 2.93 1zr9A13 TYR 79 HD2 -0.01 -0.04 -0.05 -0.04 7.15 7.01 1zr9A13 TYR 79 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.82 1zr9A13 SER 80 H 0.01 0.07 0.14 -0.55 8.46 8.14 1zr9A13 SER 80 HA 0.02 0.29 0.78 -0.75 4.49 4.83 1zr9A13 SER 80 HB2 -0.02 0.08 0.00 -0.04 3.95 3.97 1zr9A13 SER 80 HB3 -0.01 -0.07 -0.01 -0.04 3.93 3.81 1zr9A13 GLN 81 H 0.02 0.23 0.04 -0.55 8.47 8.21 1zr9A13 GLN 81 HA 0.04 0.10 0.77 -0.75 4.36 4.51 1zr9A13 GLN 81 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 1zr9A13 GLN 81 HB3 0.01 0.04 0.19 -0.04 2.02 2.22 1zr9A13 GLN 81 HG2 0.01 0.04 -0.02 -0.04 2.40 2.39 1zr9A13 GLN 81 HG3 0.02 -0.07 -0.02 -0.04 2.39 2.27 1zr9A13 GLN 81 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1zr9A13 GLN 81 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 1zr9A13 GLU 82 H 0.04 0.44 -0.08 -0.55 8.60 8.46 1zr9A13 GLU 82 HA 0.02 0.14 0.33 -0.75 4.29 4.02 1zr9A13 GLU 82 HB2 0.00 0.07 -0.13 -0.04 2.09 1.99 1zr9A13 GLU 82 HB3 0.01 -0.10 -0.07 -0.04 1.99 1.78 1zr9A13 GLU 82 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 1zr9A13 GLU 82 HG3 0.00 0.04 -0.18 -0.04 2.34 2.16 1zr9A13 GLU 83 H 0.04 0.08 0.11 -0.55 8.60 8.28 1zr9A13 GLU 83 HA 0.05 0.15 0.68 -0.75 4.29 4.41 1zr9A13 GLU 83 HB2 0.26 -0.15 0.28 -0.04 2.09 2.44 1zr9A13 GLU 83 HB3 0.21 0.12 0.10 -0.04 1.99 2.37 1zr9A13 GLU 83 HG2 -0.14 0.04 0.09 -0.04 2.34 2.29 1zr9A13 GLU 83 HG3 -0.01 0.06 0.08 -0.04 2.34 2.43 1zr9A13 ALA 84 H 0.15 0.11 0.11 -0.55 8.40 8.22 1zr9A13 ALA 84 HA 0.03 0.06 0.24 -0.75 4.34 3.91 1zr9A13 ALA 84 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.27 1zr9A13 GLU 85 H -0.00 0.01 0.13 -0.55 8.60 8.20 1zr9A13 GLU 85 HA -0.01 0.30 0.92 -0.75 4.29 4.74 1zr9A13 GLU 85 HB2 -0.03 0.02 0.04 -0.04 2.09 2.09 1zr9A13 GLU 85 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.90 1zr9A13 GLU 85 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.28 1zr9A13 GLU 85 HG3 -0.01 0.04 0.10 -0.04 2.34 2.43 1zr9A13 ARG 86 H 0.01 -0.11 0.03 -0.55 8.46 7.84 1zr9A13 ARG 86 HA 0.01 -0.02 0.20 -0.75 4.34 3.77 1zr9A13 ARG 86 HB2 0.01 0.23 -0.12 -0.04 1.90 1.98 1zr9A13 ARG 86 HB3 0.01 -0.04 0.16 -0.04 1.80 1.88 1zr9A13 ARG 86 HG2 0.01 -0.08 -0.10 -0.04 1.67 1.47 1zr9A13 ARG 86 HG3 0.02 0.18 -0.33 -0.04 1.67 1.50 1zr9A13 ARG 86 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1zr9A13 ARG 86 HD3 0.01 -0.10 -0.01 -0.04 3.22 3.08 1zr9A13 ALA 87 H 0.00 0.01 -0.54 -0.55 8.40 7.33 1zr9A13 ALA 87 HA 0.01 0.03 0.63 -0.75 4.34 4.26 1zr9A13 ALA 87 HB3 0.00 0.06 -0.00 -0.04 1.41 1.43 1zr9A13 ALA 88 H 0.01 0.06 0.04 -0.55 8.40 7.97 1zr9A13 ALA 88 HA 0.00 0.27 0.76 -0.75 4.34 4.62 1zr9A13 ALA 88 HB3 0.00 0.01 0.00 -0.04 1.41 1.38 1zr9A13 GLY 89 H 0.01 -0.08 0.08 -0.55 8.43 7.88 1zr9A13 GLY 89 HA2 0.01 0.22 0.57 -0.51 4.01 4.30 1zr9A13 GLY 89 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 1zr9A13 MET 90 H 0.01 0.17 0.01 -0.55 8.47 8.10 1zr9A13 MET 90 HA 0.01 0.19 1.00 -0.75 4.52 4.97 1zr9A13 MET 90 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 1zr9A13 MET 90 HB3 0.01 0.03 0.14 -0.04 2.03 2.17 1zr9A13 MET 90 HG2 0.02 -0.00 0.08 -0.04 2.63 2.68 1zr9A13 MET 90 HG3 0.02 0.07 0.04 -0.04 2.56 2.64 1zr9A13 MET 90 HE3 0.02 0.02 -0.04 -0.04 2.10 2.06 1zr9A13 GLY 91 H 0.02 0.16 0.03 -0.55 8.43 8.09 1zr9A13 GLY 91 HA2 0.01 0.21 0.55 -0.51 4.01 4.27 1zr9A13 GLY 91 HA3 0.01 0.03 0.28 -0.51 4.01 3.81 1zr9A13 SER 92 H 0.04 0.12 0.05 -0.55 8.46 8.12 1zr9A13 SER 92 HA 0.05 0.10 0.82 -0.75 4.49 4.71 1zr9A13 SER 92 HB2 0.05 0.02 0.15 -0.04 3.95 4.14 1zr9A13 SER 92 HB3 0.06 0.02 0.05 -0.04 3.93 4.02 1zr9A13 TYR 93 H 0.10 0.10 0.12 -0.55 8.29 8.05 1zr9A13 TYR 93 HA 0.00 -0.04 0.37 -0.75 4.56 4.14 1zr9A13 TYR 93 HB2 0.00 -0.03 -0.05 -0.04 3.06 2.94 1zr9A13 TYR 93 HB3 0.00 0.21 -0.11 -0.04 2.98 3.04 1zr9A13 TYR 93 HD2 0.00 -0.00 -0.03 -0.04 7.15 7.08 1zr9A13 TYR 93 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.77 1zr9A13 VAL 94 H -0.50 0.12 0.03 -0.55 8.24 7.34 1zr9A13 VAL 94 HA -0.22 0.31 0.70 -0.75 4.13 4.16 1zr9A13 VAL 94 HB -0.14 0.02 -0.02 -0.04 2.12 1.93 1zr9A13 VAL 94 HG13 -0.21 -0.00 0.05 -0.04 0.97 0.76 1zr9A13 VAL 94 HG23 -0.12 0.01 0.02 -0.04 0.95 0.82