============================================================================= 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 19.630 -9.360 2.180 -99.200 -91.000 HIS 16 0.900 13.401 -5.930 -0.447 -99.200 -91.000 TYR 24 0.840 14.678 2.255 5.003 -99.200 -91.000 PHE 25 1.000 7.516 -2.496 5.012 -99.200 -91.000 HIS 34 0.900 3.051 -0.854 4.350 -99.200 -91.000 PHE 35 1.000 3.561 -1.106 -1.065 -99.200 -91.000 HIS 40 0.900 -0.156 2.579 2.607 -99.200 -91.000 TYR 52 0.840 5.435 20.985 -4.977 -99.200 -91.000 TYR 66 0.840 3.471 5.849 -11.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zr9A8 ASP 28 H 0.00 0.01 -0.03 -0.55 8.40 7.83 1zr9A8 ASP 28 HA 0.01 -0.04 0.18 -0.75 4.63 4.03 1zr9A8 ASP 28 HB2 0.02 -0.04 0.03 -0.04 2.71 2.68 1zr9A8 ASP 28 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.66 1zr9A8 PRO 29 HA -0.02 -0.02 0.42 -0.51 4.44 4.31 1zr9A8 PRO 29 HB2 -0.00 0.06 0.01 -0.04 2.28 2.30 1zr9A8 PRO 29 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 1zr9A8 PRO 29 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1zr9A8 PRO 29 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 1zr9A8 PRO 29 HD2 0.01 0.13 0.13 -0.04 3.68 3.91 1zr9A8 PRO 29 HD3 0.00 0.09 0.15 -0.04 3.65 3.84 1zr9A8 ASN 30 H -0.05 0.09 0.16 -0.55 8.53 8.18 1zr9A8 ASN 30 HA -0.14 -0.04 0.37 -0.75 4.76 4.19 1zr9A8 ASN 30 HB2 -0.06 -0.02 0.05 -0.04 2.88 2.80 1zr9A8 ASN 30 HB3 -0.04 0.17 0.03 -0.04 2.79 2.91 1zr9A8 ASN 30 HD21 -0.00 0.02 0.05 -0.04 7.03 7.06 1zr9A8 ASN 30 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 1zr9A8 ALA 31 H -0.13 0.16 -0.17 -0.55 8.40 7.72 1zr9A8 ALA 31 HA -0.15 0.03 0.41 -0.75 4.34 3.88 1zr9A8 ALA 31 HB3 0.07 0.07 -0.08 -0.04 1.41 1.43 1zr9A8 GLU 32 H -0.52 0.03 -0.02 -0.55 8.60 7.53 1zr9A8 GLU 32 HA 0.04 0.19 0.58 -0.75 4.29 4.35 1zr9A8 GLU 32 HB2 -0.07 0.05 -0.09 -0.04 2.09 1.94 1zr9A8 GLU 32 HB3 -0.12 -0.11 0.12 -0.04 1.99 1.84 1zr9A8 GLU 32 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 1zr9A8 GLU 32 HG3 -0.00 0.17 -0.08 -0.04 2.34 2.38 1zr9A8 PHE 33 H -0.37 0.00 0.12 -0.55 8.34 7.55 1zr9A8 PHE 33 HA 0.00 0.05 0.31 -0.75 4.62 4.23 1zr9A8 PHE 33 HB2 0.01 0.24 -0.07 -0.04 3.15 3.30 1zr9A8 PHE 33 HB3 0.01 -0.15 0.16 -0.04 3.06 3.04 1zr9A8 PHE 33 HD2 0.03 0.07 -0.26 -0.04 7.28 7.08 1zr9A8 PHE 33 HE2 0.06 0.05 -0.02 -0.04 7.38 7.43 1zr9A8 PHE 33 HZ 0.06 0.07 0.02 -0.04 7.32 7.43 1zr9A8 ASP 34 H 0.20 0.08 0.25 -0.55 8.40 8.38 1zr9A8 ASP 34 HA 0.04 0.32 1.02 -0.75 4.63 5.26 1zr9A8 ASP 34 HB2 0.02 0.08 0.02 -0.04 2.71 2.79 1zr9A8 ASP 34 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 1zr9A8 PRO 35 HA 0.01 0.11 0.38 -0.51 4.44 4.43 1zr9A8 PRO 35 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 1zr9A8 PRO 35 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1zr9A8 PRO 35 HG2 -0.00 0.03 -0.03 -0.04 2.03 1.99 1zr9A8 PRO 35 HG3 0.01 0.07 0.04 -0.04 2.03 2.10 1zr9A8 PRO 35 HD2 0.00 0.05 0.19 -0.04 3.68 3.89 1zr9A8 PRO 35 HD3 0.02 0.28 0.14 -0.04 3.65 4.05 1zr9A8 ASP 36 H -0.03 -0.00 -0.36 -0.55 8.40 7.46 1zr9A8 ASP 36 HA -0.04 0.24 0.84 -0.75 4.63 4.91 1zr9A8 ASP 36 HB2 -0.03 0.00 -0.00 -0.04 2.71 2.63 1zr9A8 ASP 36 HB3 -0.06 -0.03 0.01 -0.04 2.70 2.58 1zr9A8 LEU 37 H -0.09 -0.04 -0.23 -0.55 8.37 7.47 1zr9A8 LEU 37 HA -0.32 0.29 0.84 -0.75 4.35 4.40 1zr9A8 LEU 37 HB2 -0.17 -0.09 -0.12 -0.04 1.64 1.22 1zr9A8 LEU 37 HB3 -0.47 0.01 -0.18 -0.04 1.64 0.96 1zr9A8 LEU 37 HG -0.30 0.06 -0.11 -0.04 1.64 1.25 1zr9A8 LEU 37 HD13 -0.64 0.05 -0.12 -0.04 0.93 0.18 1zr9A8 LEU 37 HD23 -0.12 -0.05 -0.17 -0.04 0.89 0.52 1zr9A8 PRO 38 HA -0.04 0.04 0.28 -0.51 4.44 4.21 1zr9A8 PRO 38 HB2 0.04 -0.06 -0.46 -0.04 2.28 1.75 1zr9A8 PRO 38 HB3 -0.03 -0.02 -0.12 -0.04 2.02 1.81 1zr9A8 PRO 38 HG2 -0.01 0.08 0.03 -0.04 2.03 2.09 1zr9A8 PRO 38 HG3 -0.05 0.09 -0.01 -0.04 2.03 2.02 1zr9A8 PRO 38 HD2 -0.19 0.06 0.17 -0.04 3.68 3.67 1zr9A8 PRO 38 HD3 -0.12 0.45 0.16 -0.04 3.65 4.09 1zr9A8 GLY 39 H -0.07 0.18 0.20 -0.55 8.43 8.20 1zr9A8 GLY 39 HA2 -0.19 0.18 0.44 -0.51 4.01 3.94 1zr9A8 GLY 39 HA3 0.18 0.33 0.48 -0.51 4.01 4.49 1zr9A8 GLY 40 H 0.01 0.42 0.01 -0.55 8.43 8.33 1zr9A8 GLY 40 HA2 0.10 -0.12 0.47 -0.51 4.01 3.95 1zr9A8 GLY 40 HA3 0.24 0.07 0.49 -0.51 4.01 4.30 1zr9A8 GLY 41 H 0.01 0.32 -0.98 -0.55 8.43 7.24 1zr9A8 GLY 41 HA2 -0.01 0.05 0.10 -0.51 4.01 3.65 1zr9A8 GLY 41 HA3 -0.08 0.10 0.43 -0.51 4.01 3.95 1zr9A8 LEU 42 H 0.01 0.35 -0.53 -0.55 8.37 7.65 1zr9A8 LEU 42 HA -0.02 0.11 0.34 -0.75 4.35 4.02 1zr9A8 LEU 42 HB2 -0.36 0.15 0.05 -0.04 1.64 1.44 1zr9A8 LEU 42 HB3 -0.24 -0.06 0.12 -0.04 1.64 1.42 1zr9A8 LEU 42 HG 0.04 0.06 -0.09 -0.04 1.64 1.61 1zr9A8 LEU 42 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 1zr9A8 LEU 42 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1zr9A8 HIS 43 H 0.14 0.15 -0.53 -0.55 8.41 7.63 1zr9A8 HIS 43 HA 0.12 0.17 0.88 -0.75 4.63 5.04 1zr9A8 HIS 43 HB2 0.14 0.25 0.07 -0.04 3.26 3.68 1zr9A8 HIS 43 HB3 0.10 -0.09 -0.14 -0.04 3.20 3.03 1zr9A8 HIS 43 HD2 -0.01 0.10 -0.02 -0.04 6.97 7.00 1zr9A8 HIS 43 HE1 0.06 0.02 0.02 -0.04 7.75 7.80 1zr9A8 ARG 44 H 0.19 0.29 0.04 -0.55 8.46 8.43 1zr9A8 ARG 44 HA 0.27 0.18 0.83 -0.75 4.34 4.87 1zr9A8 ARG 44 HB2 -0.18 0.08 -0.22 -0.04 1.90 1.55 1zr9A8 ARG 44 HB3 -0.09 0.03 -0.28 -0.04 1.80 1.42 1zr9A8 ARG 44 HG2 0.10 -0.02 -0.22 -0.04 1.67 1.49 1zr9A8 ARG 44 HG3 0.03 -0.08 -0.23 -0.04 1.67 1.35 1zr9A8 ARG 44 HD2 -0.16 -0.01 -0.21 -0.04 3.22 2.81 1zr9A8 ARG 44 HD3 0.16 0.10 -0.17 -0.04 3.22 3.28 1zr9A8 CYS 45 H 0.25 0.57 0.17 -0.55 8.50 8.94 1zr9A8 CYS 45 HA 0.34 0.18 1.01 -0.75 4.58 5.35 1zr9A8 CYS 45 HB2 0.36 0.08 0.02 -0.04 2.97 3.39 1zr9A8 CYS 45 HB3 0.28 0.05 0.13 -0.04 2.97 3.38 1zr9A8 LEU 46 H 0.12 0.27 0.10 -0.55 8.37 8.31 1zr9A8 LEU 46 HA 0.01 0.12 0.35 -0.75 4.35 4.07 1zr9A8 LEU 46 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1zr9A8 LEU 46 HB3 0.01 0.08 0.03 -0.04 1.64 1.71 1zr9A8 LEU 46 HG 0.04 0.01 0.02 -0.04 1.64 1.68 1zr9A8 LEU 46 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 1zr9A8 LEU 46 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1zr9A8 ALA 47 H 0.10 0.03 -0.13 -0.55 8.40 7.85 1zr9A8 ALA 47 HA 0.06 0.18 0.37 -0.75 4.34 4.19 1zr9A8 ALA 47 HB3 0.09 0.02 0.03 -0.04 1.41 1.50 1zr9A8 CYS 48 H 0.16 0.09 -0.66 -0.55 8.50 7.54 1zr9A8 CYS 48 HA 0.10 0.29 0.97 -0.75 4.58 5.19 1zr9A8 CYS 48 HB2 0.14 -0.06 0.02 -0.04 2.97 3.03 1zr9A8 CYS 48 HB3 0.07 0.01 0.09 -0.04 2.97 3.10 1zr9A8 ALA 49 H 0.02 0.19 -0.04 -0.55 8.40 8.03 1zr9A8 ALA 49 HA -0.12 -0.01 0.28 -0.75 4.34 3.74 1zr9A8 ALA 49 HB3 -0.03 0.05 0.01 -0.04 1.41 1.39 1zr9A8 ARG 50 H -0.12 0.11 -0.30 -0.55 8.46 7.60 1zr9A8 ARG 50 HA -0.24 0.20 0.95 -0.75 4.34 4.50 1zr9A8 ARG 50 HB2 -0.31 -0.10 -0.05 -0.04 1.90 1.40 1zr9A8 ARG 50 HB3 -0.38 0.02 0.04 -0.04 1.80 1.45 1zr9A8 ARG 50 HG2 -0.09 0.37 -0.21 -0.04 1.67 1.70 1zr9A8 ARG 50 HG3 -0.13 -0.06 -0.03 -0.04 1.67 1.41 1zr9A8 ARG 50 HD2 -0.09 -0.07 0.03 -0.04 3.22 3.05 1zr9A8 ARG 50 HD3 -0.08 0.17 -0.07 -0.04 3.22 3.20 1zr9A8 TYR 51 H -0.07 0.18 0.20 -0.55 8.29 8.05 1zr9A8 TYR 51 HA 0.02 0.22 0.87 -0.75 4.56 4.92 1zr9A8 TYR 51 HB2 -0.10 -0.06 0.11 -0.04 3.06 2.97 1zr9A8 TYR 51 HB3 -0.01 0.24 0.06 -0.04 2.98 3.23 1zr9A8 TYR 51 HD2 -0.02 0.00 -0.05 -0.04 7.15 7.04 1zr9A8 TYR 51 HE2 -0.00 0.07 -0.04 -0.04 6.85 6.84 1zr9A8 PHE 52 H 0.32 0.84 0.27 -0.55 8.34 9.22 1zr9A8 PHE 52 HA -0.01 0.17 0.87 -0.75 4.62 4.89 1zr9A8 PHE 52 HB2 -0.02 0.01 -0.10 -0.04 3.15 3.00 1zr9A8 PHE 52 HB3 -0.07 -0.14 -0.04 -0.04 3.06 2.77 1zr9A8 PHE 52 HD2 -0.07 -0.01 -0.22 -0.04 7.28 6.94 1zr9A8 PHE 52 HE2 -0.23 -0.03 -0.09 -0.04 7.38 7.00 1zr9A8 PHE 52 HZ -1.03 0.02 -0.09 -0.04 7.32 6.19 1zr9A8 ILE 53 H 0.07 0.20 0.09 -0.55 8.25 8.06 1zr9A8 ILE 53 HA -0.03 -0.02 0.24 -0.75 4.18 3.63 1zr9A8 ILE 53 HB -0.10 0.04 0.12 -0.04 1.89 1.92 1zr9A8 ILE 53 HG12 -0.03 0.08 0.03 -0.04 1.49 1.52 1zr9A8 ILE 53 HG13 0.01 -0.05 0.10 -0.04 1.21 1.23 1zr9A8 ILE 53 HG23 -0.04 -0.00 0.05 -0.04 0.93 0.90 1zr9A8 ILE 53 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.66 1zr9A8 ASP 54 H -0.04 0.10 -0.25 -0.55 8.40 7.66 1zr9A8 ASP 54 HA -0.47 0.27 0.71 -0.75 4.63 4.39 1zr9A8 ASP 54 HB2 -0.14 0.19 -0.13 -0.04 2.71 2.59 1zr9A8 ASP 54 HB3 -0.12 -0.11 -0.00 -0.04 2.70 2.43 1zr9A8 SER 55 H -0.68 0.28 0.14 -0.55 8.46 7.66 1zr9A8 SER 55 HA -0.18 0.11 0.40 -0.75 4.49 4.07 1zr9A8 SER 55 HB2 0.03 0.12 0.13 -0.04 3.95 4.18 1zr9A8 SER 55 HB3 -0.07 0.01 0.12 -0.04 3.93 3.95 1zr9A8 THR 56 H -0.15 0.11 -0.20 -0.55 8.28 7.49 1zr9A8 THR 56 HA -0.07 0.12 0.31 -0.75 4.39 3.99 1zr9A8 THR 56 HB -0.07 -0.01 0.01 -0.04 4.32 4.20 1zr9A8 THR 56 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.13 1zr9A8 ASN 57 H -0.13 0.11 -0.37 -0.55 8.53 7.59 1zr9A8 ASN 57 HA -0.10 0.10 0.41 -0.75 4.76 4.41 1zr9A8 ASN 57 HB2 -0.04 0.06 0.12 -0.04 2.88 2.99 1zr9A8 ASN 57 HB3 0.09 0.05 -0.06 -0.04 2.79 2.83 1zr9A8 ASN 57 HD21 0.01 0.05 -0.01 -0.04 7.03 7.03 1zr9A8 ASN 57 HD22 0.05 0.05 0.01 -0.04 7.74 7.80 1zr9A8 LEU 58 H -0.28 0.33 -0.25 -0.55 8.37 7.62 1zr9A8 LEU 58 HA -1.57 0.08 0.36 -0.75 4.35 2.47 1zr9A8 LEU 58 HB2 -0.26 0.00 -0.10 -0.04 1.64 1.24 1zr9A8 LEU 58 HB3 -0.18 0.08 0.13 -0.04 1.64 1.63 1zr9A8 LEU 58 HG 0.09 -0.04 -0.27 -0.04 1.64 1.38 1zr9A8 LEU 58 HD13 0.12 0.02 -0.28 -0.04 0.93 0.75 1zr9A8 LEU 58 HD23 -0.43 0.00 -0.26 -0.04 0.89 0.17 1zr9A8 LYS 59 H -0.23 0.77 -0.02 -0.55 8.42 8.40 1zr9A8 LYS 59 HA -0.04 0.04 0.42 -0.75 4.32 4.00 1zr9A8 LYS 59 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 1zr9A8 LYS 59 HB3 0.03 -0.01 0.01 -0.04 1.79 1.79 1zr9A8 LYS 59 HG2 -0.00 0.20 0.04 -0.04 1.46 1.67 1zr9A8 LYS 59 HG3 0.03 -0.04 -0.04 -0.04 1.46 1.37 1zr9A8 LYS 59 HD2 0.15 0.01 0.00 -0.04 1.69 1.80 1zr9A8 LYS 59 HD3 0.29 -0.02 -0.04 -0.04 1.68 1.87 1zr9A8 LYS 59 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.06 1zr9A8 LYS 59 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.01 1zr9A8 THR 60 H -0.17 0.64 -0.20 -0.55 8.28 8.00 1zr9A8 THR 60 HA -0.06 0.01 0.40 -0.75 4.39 3.98 1zr9A8 THR 60 HB -0.11 0.10 0.13 -0.04 4.32 4.39 1zr9A8 THR 60 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 1zr9A8 HIS 61 H -0.32 0.36 -0.47 -0.55 8.41 7.43 1zr9A8 HIS 61 HA -0.15 0.00 0.40 -0.75 4.63 4.12 1zr9A8 HIS 61 HB2 -0.44 -0.03 0.10 -0.04 3.26 2.85 1zr9A8 HIS 61 HB3 -0.98 0.28 0.21 -0.04 3.20 2.67 1zr9A8 HIS 61 HD2 -0.55 0.00 -0.13 -0.04 6.97 6.25 1zr9A8 HIS 61 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1zr9A8 PHE 62 H -0.39 0.41 -0.39 -0.55 8.34 7.42 1zr9A8 PHE 62 HA -0.07 0.11 0.74 -0.75 4.62 4.64 1zr9A8 PHE 62 HB2 -0.04 0.07 0.00 -0.04 3.15 3.14 1zr9A8 PHE 62 HB3 -0.07 -0.07 0.07 -0.04 3.06 2.95 1zr9A8 PHE 62 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 1zr9A8 PHE 62 HE2 0.09 -0.08 -0.09 -0.04 7.38 7.26 1zr9A8 PHE 62 HZ 0.04 -0.01 -0.08 -0.04 7.32 7.23 1zr9A8 ARG 63 H -0.00 0.32 -0.15 -0.55 8.46 8.08 1zr9A8 ARG 63 HA 0.04 0.03 0.33 -0.75 4.34 4.00 1zr9A8 ARG 63 HB2 -0.01 0.10 0.13 -0.04 1.90 2.07 1zr9A8 ARG 63 HB3 0.00 -0.06 0.11 -0.04 1.80 1.81 1zr9A8 ARG 63 HG2 0.03 -0.04 -0.00 -0.04 1.67 1.62 1zr9A8 ARG 63 HG3 0.04 0.29 0.03 -0.04 1.67 2.00 1zr9A8 ARG 63 HD2 0.01 -0.04 -0.10 -0.04 3.22 3.06 1zr9A8 ARG 63 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.01 1zr9A8 SER 64 H -0.03 0.25 -0.68 -0.55 8.46 7.46 1zr9A8 SER 64 HA -0.01 0.06 0.80 -0.75 4.49 4.58 1zr9A8 SER 64 HB2 -0.07 0.12 0.15 -0.04 3.95 4.11 1zr9A8 SER 64 HB3 -0.03 -0.08 0.09 -0.04 3.93 3.87 1zr9A8 LYS 65 H 0.01 0.28 0.14 -0.55 8.42 8.29 1zr9A8 LYS 65 HA 0.03 0.12 0.20 -0.75 4.32 3.92 1zr9A8 LYS 65 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1zr9A8 LYS 65 HB3 0.01 0.00 0.06 -0.04 1.79 1.82 1zr9A8 LYS 65 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 1zr9A8 LYS 65 HG3 0.01 0.18 0.16 -0.04 1.46 1.77 1zr9A8 LYS 65 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 1zr9A8 LYS 65 HD3 0.00 -0.02 0.03 -0.04 1.68 1.66 1zr9A8 LYS 65 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 1zr9A8 LYS 65 HE3 0.00 0.05 0.07 -0.04 2.99 3.07 1zr9A8 ASP 66 H 0.01 0.09 -0.39 -0.55 8.40 7.57 1zr9A8 ASP 66 HA 0.02 0.07 0.38 -0.75 4.63 4.35 1zr9A8 ASP 66 HB2 0.00 0.00 0.07 -0.04 2.71 2.75 1zr9A8 ASP 66 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 1zr9A8 HIS 67 H 0.07 0.49 -0.21 -0.55 8.41 8.22 1zr9A8 HIS 67 HA 0.01 0.05 0.42 -0.75 4.63 4.35 1zr9A8 HIS 67 HB2 -0.08 0.02 0.16 -0.04 3.26 3.31 1zr9A8 HIS 67 HB3 -0.03 0.15 0.22 -0.04 3.20 3.50 1zr9A8 HIS 67 HD2 -0.08 0.09 -0.03 -0.04 6.97 6.90 1zr9A8 HIS 67 HE1 0.14 0.06 -0.13 -0.04 7.75 7.79 1zr9A8 LYS 68 H 0.12 0.35 -0.02 -0.55 8.42 8.31 1zr9A8 LYS 68 HA -0.08 0.07 0.42 -0.75 4.32 3.98 1zr9A8 LYS 68 HB2 0.00 0.07 0.09 -0.04 1.87 1.98 1zr9A8 LYS 68 HB3 -0.06 -0.02 0.08 -0.04 1.79 1.75 1zr9A8 LYS 68 HG2 -0.18 -0.06 -0.01 -0.04 1.46 1.17 1zr9A8 LYS 68 HG3 0.04 0.25 0.11 -0.04 1.46 1.83 1zr9A8 LYS 68 HD2 -0.12 -0.04 -0.01 -0.04 1.69 1.48 1zr9A8 LYS 68 HD3 -0.12 -0.06 -0.03 -0.04 1.68 1.43 1zr9A8 LYS 68 HE2 0.06 0.32 -0.16 -0.04 2.99 3.16 1zr9A8 LYS 68 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1zr9A8 LYS 69 H 0.04 0.50 -0.30 -0.55 8.42 8.11 1zr9A8 LYS 69 HA 0.01 0.04 0.58 -0.75 4.32 4.20 1zr9A8 LYS 69 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 1zr9A8 LYS 69 HB3 0.03 0.09 0.16 -0.04 1.79 2.03 1zr9A8 LYS 69 HG2 0.02 0.02 -0.24 -0.04 1.46 1.22 1zr9A8 LYS 69 HG3 0.01 -0.04 0.04 -0.04 1.46 1.43 1zr9A8 LYS 69 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1zr9A8 LYS 69 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1zr9A8 LYS 69 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1zr9A8 LYS 69 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1zr9A8 ARG 70 H 0.07 0.61 -0.06 -0.55 8.46 8.53 1zr9A8 ARG 70 HA 0.04 -0.01 0.41 -0.75 4.34 4.02 1zr9A8 ARG 70 HB2 0.06 0.03 0.18 -0.04 1.90 2.12 1zr9A8 ARG 70 HB3 0.15 0.14 0.26 -0.04 1.80 2.31 1zr9A8 ARG 70 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 1zr9A8 ARG 70 HG3 0.08 0.01 -0.11 -0.04 1.67 1.61 1zr9A8 ARG 70 HD2 0.04 -0.04 0.10 -0.04 3.22 3.27 1zr9A8 ARG 70 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 1zr9A8 LEU 71 H 0.06 0.42 -0.35 -0.55 8.37 7.95 1zr9A8 LEU 71 HA 0.04 0.07 0.28 -0.75 4.35 3.99 1zr9A8 LEU 71 HB2 -0.06 0.18 0.09 -0.04 1.64 1.81 1zr9A8 LEU 71 HB3 -0.05 0.22 0.15 -0.04 1.64 1.93 1zr9A8 LEU 71 HG -0.06 0.01 -0.12 -0.04 1.64 1.43 1zr9A8 LEU 71 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 1zr9A8 LEU 71 HD23 -0.20 -0.02 -0.04 -0.04 0.89 0.59 1zr9A8 LYS 72 H 0.01 0.35 -0.32 -0.55 8.42 7.90 1zr9A8 LYS 72 HA -0.00 0.01 0.52 -0.75 4.32 4.10 1zr9A8 LYS 72 HB2 0.00 0.15 0.19 -0.04 1.87 2.17 1zr9A8 LYS 72 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1zr9A8 LYS 72 HG2 -0.01 0.46 0.20 -0.04 1.46 2.06 1zr9A8 LYS 72 HG3 -0.01 -0.08 0.05 -0.04 1.46 1.39 1zr9A8 LYS 72 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1zr9A8 LYS 72 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1zr9A8 LYS 72 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1zr9A8 LYS 72 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1zr9A8 GLN 73 H 0.02 0.41 -0.16 -0.55 8.47 8.20 1zr9A8 GLN 73 HA 0.01 0.05 0.49 -0.75 4.36 4.15 1zr9A8 GLN 73 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 1zr9A8 GLN 73 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 1zr9A8 GLN 73 HG2 0.01 0.13 0.06 -0.04 2.40 2.56 1zr9A8 GLN 73 HG3 0.01 -0.05 0.01 -0.04 2.39 2.31 1zr9A8 GLN 73 HE21 0.01 0.00 -0.02 -0.04 6.97 6.91 1zr9A8 GLN 73 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 1zr9A8 LEU 74 H 0.03 0.47 -0.17 -0.55 8.37 8.15 1zr9A8 LEU 74 HA 0.02 0.00 0.58 -0.75 4.35 4.20 1zr9A8 LEU 74 HB2 0.04 0.03 0.13 -0.04 1.64 1.80 1zr9A8 LEU 74 HB3 0.03 0.09 0.14 -0.04 1.64 1.86 1zr9A8 LEU 74 HG 0.03 -0.08 0.07 -0.04 1.64 1.62 1zr9A8 LEU 74 HD13 0.06 -0.03 0.00 -0.04 0.93 0.92 1zr9A8 LEU 74 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 1zr9A8 SER 75 H 0.01 0.15 -0.46 -0.55 8.46 7.62 1zr9A8 SER 75 HA 0.01 0.04 0.32 -0.75 4.49 4.10 1zr9A8 SER 75 HB2 0.01 0.10 -0.17 -0.04 3.95 3.85 1zr9A8 SER 75 HB3 0.02 0.24 0.06 -0.04 3.93 4.21 1zr9A8 VAL 76 H 0.00 0.00 0.12 -0.55 8.24 7.81 1zr9A8 VAL 76 HA -0.01 0.20 0.65 -0.75 4.13 4.22 1zr9A8 VAL 76 HB -0.03 -0.15 0.11 -0.04 2.12 2.02 1zr9A8 VAL 76 HG13 -0.06 0.01 -0.24 -0.04 0.97 0.65 1zr9A8 VAL 76 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.87 1zr9A8 GLU 77 H -0.01 -0.02 0.08 -0.55 8.60 8.10 1zr9A8 GLU 77 HA -0.02 0.03 0.41 -0.75 4.29 3.95 1zr9A8 GLU 77 HB2 0.06 0.05 -0.03 -0.04 2.09 2.12 1zr9A8 GLU 77 HB3 0.07 0.29 0.37 -0.04 1.99 2.67 1zr9A8 GLU 77 HG2 0.29 -0.16 -0.08 -0.04 2.34 2.35 1zr9A8 GLU 77 HG3 0.17 -0.02 0.03 -0.04 2.34 2.48 1zr9A8 PRO 78 HA -0.10 0.14 0.13 -0.51 4.44 4.10 1zr9A8 PRO 78 HB2 -0.24 0.01 0.18 -0.04 2.28 2.19 1zr9A8 PRO 78 HB3 -0.13 0.01 0.11 -0.04 2.02 1.97 1zr9A8 PRO 78 HG2 -0.16 0.08 0.08 -0.04 2.03 1.99 1zr9A8 PRO 78 HG3 -0.10 0.05 0.07 -0.04 2.03 2.00 1zr9A8 PRO 78 HD2 -0.27 0.14 0.10 -0.04 3.68 3.62 1zr9A8 PRO 78 HD3 -0.09 0.06 0.22 -0.04 3.65 3.80 1zr9A8 TYR 79 H 0.01 0.60 -0.80 -0.55 8.29 7.54 1zr9A8 TYR 79 HA -0.01 -0.04 0.81 -0.75 4.56 4.57 1zr9A8 TYR 79 HB2 -0.01 0.14 0.11 -0.04 3.06 3.26 1zr9A8 TYR 79 HB3 -0.01 -0.05 0.05 -0.04 2.98 2.93 1zr9A8 TYR 79 HD2 -0.01 -0.09 -0.03 -0.04 7.15 6.99 1zr9A8 TYR 79 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.78 1zr9A8 SER 80 H 0.03 0.33 0.04 -0.55 8.46 8.31 1zr9A8 SER 80 HA 0.05 0.17 0.68 -0.75 4.49 4.63 1zr9A8 SER 80 HB2 0.00 0.09 -0.19 -0.04 3.95 3.82 1zr9A8 SER 80 HB3 -0.01 -0.03 -0.06 -0.04 3.93 3.78 1zr9A8 GLN 81 H 0.04 0.21 -0.00 -0.55 8.47 8.17 1zr9A8 GLN 81 HA 0.03 -0.01 0.36 -0.75 4.36 3.99 1zr9A8 GLN 81 HB2 0.02 0.05 0.09 -0.04 2.15 2.27 1zr9A8 GLN 81 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1zr9A8 GLN 81 HG2 0.01 -0.05 -0.36 -0.04 2.40 1.95 1zr9A8 GLN 81 HG3 0.01 0.07 0.10 -0.04 2.39 2.53 1zr9A8 GLN 81 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 1zr9A8 GLN 81 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 1zr9A8 GLU 82 H 0.07 0.08 -0.07 -0.55 8.60 8.14 1zr9A8 GLU 82 HA 0.13 0.01 0.31 -0.75 4.29 3.98 1zr9A8 GLU 82 HB2 0.04 0.20 0.08 -0.04 2.09 2.36 1zr9A8 GLU 82 HB3 0.05 0.02 0.13 -0.04 1.99 2.15 1zr9A8 GLU 82 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 1zr9A8 GLU 82 HG3 0.03 -0.08 -0.21 -0.04 2.34 2.03 1zr9A8 GLU 83 H 0.23 -0.03 -0.13 -0.55 8.60 8.12 1zr9A8 GLU 83 HA -0.10 0.27 0.44 -0.75 4.29 4.16 1zr9A8 GLU 83 HB2 -0.23 -0.04 0.16 -0.04 2.09 1.94 1zr9A8 GLU 83 HB3 -0.39 -0.04 -0.05 -0.04 1.99 1.47 1zr9A8 GLU 83 HG2 0.08 -0.06 -0.54 -0.04 2.34 1.78 1zr9A8 GLU 83 HG3 -0.02 0.10 -0.05 -0.04 2.34 2.33 1zr9A8 ALA 84 H 0.01 0.42 -0.57 -0.55 8.40 7.72 1zr9A8 ALA 84 HA -0.02 0.03 0.23 -0.75 4.34 3.84 1zr9A8 ALA 84 HB3 0.00 0.09 0.13 -0.04 1.41 1.59 1zr9A8 GLU 85 H -0.05 0.17 -1.12 -0.55 8.60 7.05 1zr9A8 GLU 85 HA -0.05 0.18 0.58 -0.75 4.29 4.25 1zr9A8 GLU 85 HB2 -0.06 -0.01 -0.07 -0.04 2.09 1.91 1zr9A8 GLU 85 HB3 -0.09 0.00 0.12 -0.04 1.99 1.98 1zr9A8 GLU 85 HG2 -0.11 0.00 -0.23 -0.04 2.34 1.96 1zr9A8 GLU 85 HG3 -0.10 0.03 -0.03 -0.04 2.34 2.20 1zr9A8 ARG 86 H -0.08 0.29 0.14 -0.55 8.46 8.25 1zr9A8 ARG 86 HA -0.05 0.21 0.80 -0.75 4.34 4.55 1zr9A8 ARG 86 HB2 -0.08 0.06 0.12 -0.04 1.90 1.96 1zr9A8 ARG 86 HB3 -0.05 -0.01 0.20 -0.04 1.80 1.90 1zr9A8 ARG 86 HG2 -0.09 -0.07 -0.02 -0.04 1.67 1.45 1zr9A8 ARG 86 HG3 -0.08 -0.00 0.05 -0.04 1.67 1.60 1zr9A8 ARG 86 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1zr9A8 ARG 86 HD3 -0.04 -0.02 0.04 -0.04 3.22 3.16 1zr9A8 ALA 87 H -0.04 0.13 -0.48 -0.55 8.40 7.46 1zr9A8 ALA 87 HA -0.02 0.15 0.78 -0.75 4.34 4.49 1zr9A8 ALA 87 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1zr9A8 ALA 88 H -0.03 0.18 -0.51 -0.55 8.40 7.50 1zr9A8 ALA 88 HA -0.01 0.13 0.37 -0.75 4.34 4.07 1zr9A8 ALA 88 HB3 -0.02 0.07 0.07 -0.04 1.41 1.50 1zr9A8 GLY 89 H -0.01 0.07 -0.55 -0.55 8.43 7.39 1zr9A8 GLY 89 HA2 -0.01 -0.02 0.23 -0.51 4.01 3.71 1zr9A8 GLY 89 HA3 -0.00 0.12 0.48 -0.51 4.01 4.10 1zr9A8 MET 90 H -0.01 0.23 -0.19 -0.55 8.47 7.95 1zr9A8 MET 90 HA 0.00 0.02 0.33 -0.75 4.52 4.11 1zr9A8 MET 90 HB2 0.00 -0.05 0.06 -0.04 2.15 2.13 1zr9A8 MET 90 HB3 0.00 0.19 -0.07 -0.04 2.03 2.11 1zr9A8 MET 90 HG2 -0.00 0.11 -0.38 -0.04 2.63 2.32 1zr9A8 MET 90 HG3 -0.00 0.00 -0.35 -0.04 2.56 2.17 1zr9A8 MET 90 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 1zr9A8 GLY 91 H 0.01 0.16 -0.04 -0.55 8.43 8.01 1zr9A8 GLY 91 HA2 0.01 0.18 0.45 -0.51 4.01 4.14 1zr9A8 GLY 91 HA3 0.01 -0.05 0.37 -0.51 4.01 3.83 1zr9A8 SER 92 H 0.03 0.10 0.08 -0.55 8.46 8.12 1zr9A8 SER 92 HA 0.03 -0.01 0.39 -0.75 4.49 4.14 1zr9A8 SER 92 HB2 0.02 0.22 0.31 -0.04 3.95 4.46 1zr9A8 SER 92 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 1zr9A8 TYR 93 H 0.10 0.16 0.08 -0.55 8.29 8.07 1zr9A8 TYR 93 HA -0.02 0.21 0.94 -0.75 4.56 4.93 1zr9A8 TYR 93 HB2 -0.02 0.08 -0.23 -0.04 3.06 2.85 1zr9A8 TYR 93 HB3 -0.02 -0.03 0.05 -0.04 2.98 2.93 1zr9A8 TYR 93 HD2 -0.03 0.04 -0.07 -0.04 7.15 7.05 1zr9A8 TYR 93 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 1zr9A8 VAL 94 H -0.41 0.26 0.01 -0.55 8.24 7.56 1zr9A8 VAL 94 HA -0.32 0.19 0.38 -0.75 4.13 3.63 1zr9A8 VAL 94 HB -0.10 0.10 -0.21 -0.04 2.12 1.87 1zr9A8 VAL 94 HG13 -0.10 0.01 -0.09 -0.04 0.97 0.74 1zr9A8 VAL 94 HG23 -0.10 0.01 0.03 -0.04 0.95 0.85