============================================================================= 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 21.836 -7.776 1.858 -99.200 -91.000 HIS 16 0.900 13.375 -5.451 -1.084 -99.200 -91.000 TYR 24 0.840 14.535 2.584 5.124 -99.200 -91.000 PHE 25 1.000 7.684 -2.589 4.908 -99.200 -91.000 HIS 34 0.900 2.932 -1.290 4.660 -99.200 -91.000 PHE 35 1.000 3.102 -1.471 -0.644 -99.200 -91.000 HIS 40 0.900 -0.364 2.407 3.162 -99.200 -91.000 TYR 52 0.840 -4.620 13.388 -15.924 -99.200 -91.000 TYR 66 0.840 -15.029 -13.134 -25.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zr9A2 ASP 28 H 0.01 0.20 0.12 -0.55 8.40 8.19 1zr9A2 ASP 28 HA 0.04 -0.09 0.20 -0.75 4.63 4.03 1zr9A2 ASP 28 HB2 0.02 -0.07 0.05 -0.04 2.71 2.67 1zr9A2 ASP 28 HB3 0.00 -0.00 0.04 -0.04 2.70 2.70 1zr9A2 PRO 29 HA 0.02 0.09 0.46 -0.51 4.44 4.49 1zr9A2 PRO 29 HB2 0.06 -0.13 0.03 -0.04 2.28 2.21 1zr9A2 PRO 29 HB3 0.05 0.02 0.17 -0.04 2.02 2.22 1zr9A2 PRO 29 HG2 0.15 0.02 0.07 -0.04 2.03 2.23 1zr9A2 PRO 29 HG3 0.07 0.07 0.07 -0.04 2.03 2.20 1zr9A2 PRO 29 HD2 0.10 0.11 0.12 -0.04 3.68 3.97 1zr9A2 PRO 29 HD3 0.06 0.14 0.14 -0.04 3.65 3.95 1zr9A2 ASN 30 H -0.00 0.09 0.14 -0.55 8.53 8.21 1zr9A2 ASN 30 HA -0.04 0.16 0.49 -0.75 4.76 4.61 1zr9A2 ASN 30 HB2 -0.02 0.01 0.11 -0.04 2.88 2.94 1zr9A2 ASN 30 HB3 -0.02 -0.11 0.06 -0.04 2.79 2.68 1zr9A2 ASN 30 HD21 -0.05 -0.13 -0.43 -0.04 7.03 6.37 1zr9A2 ASN 30 HD22 -0.05 0.04 -0.17 -0.04 7.74 7.52 1zr9A2 ALA 31 H -0.07 -0.10 -0.23 -0.55 8.40 7.45 1zr9A2 ALA 31 HA -0.48 -0.15 0.32 -0.75 4.34 3.28 1zr9A2 ALA 31 HB3 -0.65 0.08 -0.02 -0.04 1.41 0.78 1zr9A2 GLU 32 H -0.07 0.02 0.09 -0.55 8.60 8.09 1zr9A2 GLU 32 HA -0.08 0.20 0.58 -0.75 4.29 4.24 1zr9A2 GLU 32 HB2 0.08 -0.06 0.07 -0.04 2.09 2.14 1zr9A2 GLU 32 HB3 0.02 0.05 0.05 -0.04 1.99 2.07 1zr9A2 GLU 32 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1zr9A2 GLU 32 HG3 -0.01 0.07 -0.02 -0.04 2.34 2.34 1zr9A2 PHE 33 H -0.21 -0.14 -0.14 -0.55 8.34 7.30 1zr9A2 PHE 33 HA -0.01 0.16 0.53 -0.75 4.62 4.54 1zr9A2 PHE 33 HB2 0.01 -0.00 -0.07 -0.04 3.15 3.04 1zr9A2 PHE 33 HB3 0.02 0.01 -0.02 -0.04 3.06 3.02 1zr9A2 PHE 33 HD2 0.01 0.05 -0.32 -0.04 7.28 6.98 1zr9A2 PHE 33 HE2 0.01 -0.00 -0.06 -0.04 7.38 7.29 1zr9A2 PHE 33 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1zr9A2 ASP 34 H 0.15 0.13 0.19 -0.55 8.40 8.33 1zr9A2 ASP 34 HA -0.04 0.31 0.83 -0.75 4.63 4.97 1zr9A2 ASP 34 HB2 -0.00 0.12 0.10 -0.04 2.71 2.89 1zr9A2 ASP 34 HB3 0.01 -0.08 0.17 -0.04 2.70 2.76 1zr9A2 PRO 35 HA 0.28 0.07 0.34 -0.51 4.44 4.62 1zr9A2 PRO 35 HB2 0.04 0.03 -0.04 -0.04 2.28 2.27 1zr9A2 PRO 35 HB3 0.12 0.01 0.07 -0.04 2.02 2.18 1zr9A2 PRO 35 HG2 -0.05 0.05 0.05 -0.04 2.03 2.05 1zr9A2 PRO 35 HG3 -0.15 0.08 0.03 -0.04 2.03 1.95 1zr9A2 PRO 35 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 1zr9A2 PRO 35 HD3 -0.12 0.38 0.30 -0.04 3.65 4.18 1zr9A2 ASP 36 H 0.02 0.02 -0.39 -0.55 8.40 7.51 1zr9A2 ASP 36 HA 0.01 0.17 0.64 -0.75 4.63 4.70 1zr9A2 ASP 36 HB2 -0.01 0.01 0.02 -0.04 2.71 2.69 1zr9A2 ASP 36 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.63 1zr9A2 LEU 37 H -0.00 -0.01 -0.23 -0.55 8.37 7.58 1zr9A2 LEU 37 HA -0.11 0.23 0.61 -0.75 4.35 4.32 1zr9A2 LEU 37 HB2 -0.09 -0.04 -0.08 -0.04 1.64 1.39 1zr9A2 LEU 37 HB3 -0.30 0.03 -0.24 -0.04 1.64 1.09 1zr9A2 LEU 37 HG -0.23 0.06 -0.07 -0.04 1.64 1.35 1zr9A2 LEU 37 HD13 -0.07 -0.03 -0.13 -0.04 0.93 0.66 1zr9A2 LEU 37 HD23 -0.22 0.02 -0.10 -0.04 0.89 0.55 1zr9A2 PRO 38 HA -0.01 0.05 0.36 -0.51 4.44 4.33 1zr9A2 PRO 38 HB2 0.06 -0.04 -0.25 -0.04 2.28 2.01 1zr9A2 PRO 38 HB3 -0.01 0.01 -0.08 -0.04 2.02 1.91 1zr9A2 PRO 38 HG2 0.04 0.04 0.08 -0.04 2.03 2.15 1zr9A2 PRO 38 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 1zr9A2 PRO 38 HD2 -0.24 0.06 0.14 -0.04 3.68 3.61 1zr9A2 PRO 38 HD3 -0.09 0.26 0.23 -0.04 3.65 4.01 1zr9A2 GLY 39 H -0.01 0.20 0.22 -0.55 8.43 8.28 1zr9A2 GLY 39 HA2 -0.03 0.15 0.46 -0.51 4.01 4.08 1zr9A2 GLY 39 HA3 0.18 0.34 0.50 -0.51 4.01 4.53 1zr9A2 GLY 40 H 0.04 0.60 -0.33 -0.55 8.43 8.19 1zr9A2 GLY 40 HA2 0.10 0.22 0.39 -0.51 4.01 4.21 1zr9A2 GLY 40 HA3 0.16 -0.04 0.49 -0.51 4.01 4.11 1zr9A2 GLY 41 H -0.01 0.42 -0.91 -0.55 8.43 7.38 1zr9A2 GLY 41 HA2 -0.05 0.06 0.16 -0.51 4.01 3.68 1zr9A2 GLY 41 HA3 -0.17 0.10 0.47 -0.51 4.01 3.90 1zr9A2 LEU 42 H 0.03 0.40 -0.50 -0.55 8.37 7.75 1zr9A2 LEU 42 HA -0.01 0.10 0.32 -0.75 4.35 4.00 1zr9A2 LEU 42 HB2 -0.27 0.14 0.05 -0.04 1.64 1.52 1zr9A2 LEU 42 HB3 -0.22 -0.06 0.08 -0.04 1.64 1.40 1zr9A2 LEU 42 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 1zr9A2 LEU 42 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1zr9A2 LEU 42 HD23 0.00 0.01 -0.08 -0.04 0.89 0.77 1zr9A2 HIS 43 H 0.17 0.15 -0.46 -0.55 8.41 7.73 1zr9A2 HIS 43 HA 0.11 0.19 0.91 -0.75 4.63 5.09 1zr9A2 HIS 43 HB2 0.15 0.21 -0.02 -0.04 3.26 3.56 1zr9A2 HIS 43 HB3 0.09 -0.06 -0.21 -0.04 3.20 2.98 1zr9A2 HIS 43 HD2 -0.00 0.18 -0.02 -0.04 6.97 7.08 1zr9A2 HIS 43 HE1 0.01 -0.00 0.01 -0.04 7.75 7.72 1zr9A2 ARG 44 H 0.19 0.31 0.01 -0.55 8.46 8.42 1zr9A2 ARG 44 HA 0.39 0.15 0.79 -0.75 4.34 4.93 1zr9A2 ARG 44 HB2 -0.06 0.08 -0.19 -0.04 1.90 1.69 1zr9A2 ARG 44 HB3 0.10 0.01 -0.25 -0.04 1.80 1.62 1zr9A2 ARG 44 HG2 0.15 0.04 -0.24 -0.04 1.67 1.59 1zr9A2 ARG 44 HG3 0.08 -0.09 -0.24 -0.04 1.67 1.38 1zr9A2 ARG 44 HD2 -0.08 -0.02 -0.22 -0.04 3.22 2.85 1zr9A2 ARG 44 HD3 0.20 0.05 -0.16 -0.04 3.22 3.28 1zr9A2 CYS 45 H 0.33 0.45 0.14 -0.55 8.50 8.87 1zr9A2 CYS 45 HA 0.30 0.18 0.92 -0.75 4.58 5.23 1zr9A2 CYS 45 HB2 0.38 0.09 0.03 -0.04 2.97 3.44 1zr9A2 CYS 45 HB3 0.33 0.04 0.14 -0.04 2.97 3.44 1zr9A2 LEU 46 H 0.11 0.26 0.10 -0.55 8.37 8.29 1zr9A2 LEU 46 HA 0.02 0.13 0.32 -0.75 4.35 4.07 1zr9A2 LEU 46 HB2 0.02 -0.02 0.10 -0.04 1.64 1.70 1zr9A2 LEU 46 HB3 0.02 0.08 0.02 -0.04 1.64 1.72 1zr9A2 LEU 46 HG 0.04 -0.01 0.04 -0.04 1.64 1.68 1zr9A2 LEU 46 HD13 0.01 0.02 0.01 -0.04 0.93 0.92 1zr9A2 LEU 46 HD23 0.02 0.01 -0.07 -0.04 0.89 0.82 1zr9A2 ALA 47 H 0.09 0.04 -0.15 -0.55 8.40 7.84 1zr9A2 ALA 47 HA 0.06 0.15 0.33 -0.75 4.34 4.13 1zr9A2 ALA 47 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 1zr9A2 CYS 48 H 0.16 0.08 -0.56 -0.55 8.50 7.64 1zr9A2 CYS 48 HA 0.09 0.28 0.98 -0.75 4.58 5.17 1zr9A2 CYS 48 HB2 0.11 -0.04 0.03 -0.04 2.97 3.02 1zr9A2 CYS 48 HB3 0.03 0.02 0.10 -0.04 2.97 3.09 1zr9A2 ALA 49 H 0.02 0.26 -0.04 -0.55 8.40 8.08 1zr9A2 ALA 49 HA -0.12 0.01 0.27 -0.75 4.34 3.75 1zr9A2 ALA 49 HB3 -0.06 0.05 -0.01 -0.04 1.41 1.35 1zr9A2 ARG 50 H -0.13 -0.00 -0.47 -0.55 8.46 7.31 1zr9A2 ARG 50 HA -0.33 0.24 0.98 -0.75 4.34 4.47 1zr9A2 ARG 50 HB2 -0.40 -0.09 -0.04 -0.04 1.90 1.33 1zr9A2 ARG 50 HB3 -0.37 0.02 0.06 -0.04 1.80 1.46 1zr9A2 ARG 50 HG2 -0.14 0.05 -0.13 -0.04 1.67 1.42 1zr9A2 ARG 50 HG3 -0.13 0.23 -0.09 -0.04 1.67 1.64 1zr9A2 ARG 50 HD2 -0.14 -0.02 0.01 -0.04 3.22 3.03 1zr9A2 ARG 50 HD3 -0.09 0.02 -0.00 -0.04 3.22 3.10 1zr9A2 TYR 51 H -0.12 0.17 0.20 -0.55 8.29 8.00 1zr9A2 TYR 51 HA 0.02 0.20 0.84 -0.75 4.56 4.87 1zr9A2 TYR 51 HB2 -0.08 -0.08 0.13 -0.04 3.06 2.99 1zr9A2 TYR 51 HB3 0.01 0.25 0.07 -0.04 2.98 3.27 1zr9A2 TYR 51 HD2 -0.01 -0.00 -0.03 -0.04 7.15 7.07 1zr9A2 TYR 51 HE2 0.01 0.05 -0.02 -0.04 6.85 6.84 1zr9A2 PHE 52 H 0.35 0.89 0.32 -0.55 8.34 9.34 1zr9A2 PHE 52 HA 0.00 0.16 0.87 -0.75 4.62 4.90 1zr9A2 PHE 52 HB2 0.01 0.07 -0.07 -0.04 3.15 3.11 1zr9A2 PHE 52 HB3 -0.06 -0.18 -0.04 -0.04 3.06 2.73 1zr9A2 PHE 52 HD2 -0.05 0.02 -0.17 -0.04 7.28 7.03 1zr9A2 PHE 52 HE2 -0.20 -0.04 -0.06 -0.04 7.38 7.03 1zr9A2 PHE 52 HZ -0.94 0.01 -0.07 -0.04 7.32 6.28 1zr9A2 ILE 53 H 0.09 0.15 0.11 -0.55 8.25 8.04 1zr9A2 ILE 53 HA 0.01 -0.00 0.32 -0.75 4.18 3.75 1zr9A2 ILE 53 HB -0.05 0.04 0.08 -0.04 1.89 1.91 1zr9A2 ILE 53 HG12 0.02 -0.02 0.13 -0.04 1.49 1.58 1zr9A2 ILE 53 HG13 -0.05 -0.07 -0.00 -0.04 1.21 1.05 1zr9A2 ILE 53 HG23 -0.01 0.02 0.06 -0.04 0.93 0.96 1zr9A2 ILE 53 HD13 -0.02 0.03 0.01 -0.04 0.88 0.86 1zr9A2 ASP 54 H -0.08 0.06 -0.05 -0.55 8.40 7.78 1zr9A2 ASP 54 HA -0.86 0.33 0.70 -0.75 4.63 4.04 1zr9A2 ASP 54 HB2 -0.26 0.04 0.18 -0.04 2.71 2.63 1zr9A2 ASP 54 HB3 -0.17 0.12 -0.20 -0.04 2.70 2.41 1zr9A2 SER 55 H -0.53 0.24 0.15 -0.55 8.46 7.78 1zr9A2 SER 55 HA -0.06 0.15 0.42 -0.75 4.49 4.24 1zr9A2 SER 55 HB2 0.20 0.10 0.10 -0.04 3.95 4.31 1zr9A2 SER 55 HB3 -0.01 0.01 0.12 -0.04 3.93 4.00 1zr9A2 THR 56 H -0.13 0.08 -0.12 -0.55 8.28 7.56 1zr9A2 THR 56 HA -0.06 0.15 0.33 -0.75 4.39 4.05 1zr9A2 THR 56 HB -0.07 -0.06 0.04 -0.04 4.32 4.19 1zr9A2 THR 56 HG23 -0.04 0.03 -0.07 -0.04 1.22 1.11 1zr9A2 ASN 57 H -0.10 0.04 -0.24 -0.55 8.53 7.68 1zr9A2 ASN 57 HA -0.07 0.13 0.42 -0.75 4.76 4.48 1zr9A2 ASN 57 HB2 -0.02 -0.12 0.09 -0.04 2.88 2.79 1zr9A2 ASN 57 HB3 0.10 0.07 -0.02 -0.04 2.79 2.90 1zr9A2 ASN 57 HD21 -0.05 -0.13 0.01 -0.04 7.03 6.81 1zr9A2 ASN 57 HD22 -0.03 0.10 -0.01 -0.04 7.74 7.76 1zr9A2 LEU 58 H -0.22 0.29 -0.34 -0.55 8.37 7.56 1zr9A2 LEU 58 HA -1.50 0.07 0.37 -0.75 4.35 2.55 1zr9A2 LEU 58 HB2 -0.25 0.02 -0.09 -0.04 1.64 1.28 1zr9A2 LEU 58 HB3 -0.16 0.04 0.11 -0.04 1.64 1.59 1zr9A2 LEU 58 HG 0.06 -0.02 -0.28 -0.04 1.64 1.36 1zr9A2 LEU 58 HD13 0.14 0.02 -0.27 -0.04 0.93 0.78 1zr9A2 LEU 58 HD23 -0.58 -0.01 -0.22 -0.04 0.89 0.04 1zr9A2 LYS 59 H -0.20 0.71 -0.06 -0.55 8.42 8.32 1zr9A2 LYS 59 HA -0.08 0.05 0.49 -0.75 4.32 4.02 1zr9A2 LYS 59 HB2 -0.03 0.03 0.11 -0.04 1.87 1.95 1zr9A2 LYS 59 HB3 0.05 -0.01 0.03 -0.04 1.79 1.82 1zr9A2 LYS 59 HG2 0.20 -0.01 0.02 -0.04 1.46 1.62 1zr9A2 LYS 59 HG3 0.04 0.12 0.08 -0.04 1.46 1.66 1zr9A2 LYS 59 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.56 1zr9A2 LYS 59 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1zr9A2 LYS 59 HE2 0.09 0.02 -0.01 -0.04 2.99 3.05 1zr9A2 LYS 59 HE3 0.07 -0.04 -0.02 -0.04 2.99 2.96 1zr9A2 THR 60 H -0.16 0.59 -0.24 -0.55 8.28 7.92 1zr9A2 THR 60 HA -0.06 0.03 0.43 -0.75 4.39 4.03 1zr9A2 THR 60 HB -0.09 0.12 0.13 -0.04 4.32 4.44 1zr9A2 THR 60 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 1zr9A2 HIS 61 H -0.32 0.33 -0.53 -0.55 8.41 7.35 1zr9A2 HIS 61 HA -0.14 0.03 0.46 -0.75 4.63 4.23 1zr9A2 HIS 61 HB2 -0.32 -0.04 0.09 -0.04 3.26 2.96 1zr9A2 HIS 61 HB3 -0.98 0.36 0.22 -0.04 3.20 2.76 1zr9A2 HIS 61 HD2 -0.65 0.01 -0.09 -0.04 6.97 6.20 1zr9A2 HIS 61 HE1 -0.05 0.00 -0.01 -0.04 7.75 7.65 1zr9A2 PHE 62 H -0.40 0.43 -0.39 -0.55 8.34 7.43 1zr9A2 PHE 62 HA -0.16 0.09 0.70 -0.75 4.62 4.49 1zr9A2 PHE 62 HB2 -0.06 0.08 0.08 -0.04 3.15 3.21 1zr9A2 PHE 62 HB3 -0.07 -0.07 0.18 -0.04 3.06 3.05 1zr9A2 PHE 62 HD2 -0.06 0.00 -0.02 -0.04 7.28 7.16 1zr9A2 PHE 62 HE2 0.06 -0.08 -0.09 -0.04 7.38 7.23 1zr9A2 PHE 62 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.20 1zr9A2 ARG 63 H -0.07 0.36 -0.76 -0.55 8.46 7.44 1zr9A2 ARG 63 HA 0.02 0.10 0.53 -0.75 4.34 4.23 1zr9A2 ARG 63 HB2 -0.03 0.19 0.11 -0.04 1.90 2.14 1zr9A2 ARG 63 HB3 -0.01 -0.09 0.16 -0.04 1.80 1.83 1zr9A2 ARG 63 HG2 -0.02 0.10 0.06 -0.04 1.67 1.77 1zr9A2 ARG 63 HG3 -0.02 -0.06 0.08 -0.04 1.67 1.63 1zr9A2 ARG 63 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1zr9A2 ARG 63 HD3 0.00 -0.04 0.03 -0.04 3.22 3.17 1zr9A2 SER 64 H -0.02 0.19 -0.63 -0.55 8.46 7.46 1zr9A2 SER 64 HA -0.00 0.14 0.90 -0.75 4.49 4.77 1zr9A2 SER 64 HB2 -0.02 -0.12 0.07 -0.04 3.95 3.84 1zr9A2 SER 64 HB3 -0.04 0.10 0.07 -0.04 3.93 4.01 1zr9A2 LYS 65 H 0.01 0.28 0.13 -0.55 8.42 8.28 1zr9A2 LYS 65 HA 0.02 0.14 0.32 -0.75 4.32 4.05 1zr9A2 LYS 65 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 1zr9A2 LYS 65 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 1zr9A2 LYS 65 HG2 0.01 -0.02 0.16 -0.04 1.46 1.57 1zr9A2 LYS 65 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 1zr9A2 LYS 65 HD2 0.01 0.04 0.05 -0.04 1.69 1.74 1zr9A2 LYS 65 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 1zr9A2 LYS 65 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 1zr9A2 LYS 65 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1zr9A2 ASP 66 H 0.02 0.11 -0.18 -0.55 8.40 7.80 1zr9A2 ASP 66 HA 0.03 0.10 0.36 -0.75 4.63 4.37 1zr9A2 ASP 66 HB2 0.02 -0.01 0.02 -0.04 2.71 2.69 1zr9A2 ASP 66 HB3 0.03 0.06 -0.00 -0.04 2.70 2.75 1zr9A2 HIS 67 H 0.11 0.26 -0.46 -0.55 8.41 7.77 1zr9A2 HIS 67 HA 0.02 0.10 0.53 -0.75 4.63 4.52 1zr9A2 HIS 67 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.31 1zr9A2 HIS 67 HB3 -0.01 0.17 0.19 -0.04 3.20 3.51 1zr9A2 HIS 67 HD2 0.00 0.05 -0.03 -0.04 6.97 6.95 1zr9A2 HIS 67 HE1 0.15 0.05 -0.13 -0.04 7.75 7.77 1zr9A2 LYS 68 H 0.10 0.42 0.03 -0.55 8.42 8.41 1zr9A2 LYS 68 HA -0.17 0.03 0.42 -0.75 4.32 3.85 1zr9A2 LYS 68 HB2 -0.02 0.08 0.10 -0.04 1.87 1.99 1zr9A2 LYS 68 HB3 -0.10 -0.01 0.09 -0.04 1.79 1.74 1zr9A2 LYS 68 HG2 -0.16 -0.07 0.07 -0.04 1.46 1.25 1zr9A2 LYS 68 HG3 0.05 0.10 0.14 -0.04 1.46 1.71 1zr9A2 LYS 68 HD2 0.05 0.04 0.09 -0.04 1.69 1.84 1zr9A2 LYS 68 HD3 0.01 0.02 0.04 -0.04 1.68 1.70 1zr9A2 LYS 68 HE2 -0.08 -0.03 0.01 -0.04 2.99 2.86 1zr9A2 LYS 68 HE3 -0.19 -0.04 0.03 -0.04 2.99 2.75 1zr9A2 LYS 69 H 0.02 0.39 -0.37 -0.55 8.42 7.91 1zr9A2 LYS 69 HA -0.01 0.03 0.48 -0.75 4.32 4.06 1zr9A2 LYS 69 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1zr9A2 LYS 69 HB3 0.03 0.18 0.14 -0.04 1.79 2.10 1zr9A2 LYS 69 HG2 0.01 0.02 -0.37 -0.04 1.46 1.08 1zr9A2 LYS 69 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 1zr9A2 LYS 69 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1zr9A2 LYS 69 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1zr9A2 LYS 69 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 1zr9A2 LYS 69 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1zr9A2 ARG 70 H 0.04 0.46 -0.24 -0.55 8.46 8.16 1zr9A2 ARG 70 HA 0.02 0.02 0.35 -0.75 4.34 3.97 1zr9A2 ARG 70 HB2 0.07 0.06 0.20 -0.04 1.90 2.19 1zr9A2 ARG 70 HB3 0.09 0.13 0.20 -0.04 1.80 2.18 1zr9A2 ARG 70 HG2 0.07 0.00 0.03 -0.04 1.67 1.73 1zr9A2 ARG 70 HG3 0.03 -0.02 -0.06 -0.04 1.67 1.58 1zr9A2 ARG 70 HD2 0.02 -0.04 0.12 -0.04 3.22 3.27 1zr9A2 ARG 70 HD3 0.03 0.00 0.05 -0.04 3.22 3.26 1zr9A2 LEU 71 H -0.05 0.35 -0.29 -0.55 8.37 7.83 1zr9A2 LEU 71 HA -0.05 0.07 0.44 -0.75 4.35 4.05 1zr9A2 LEU 71 HB2 -0.14 0.16 0.21 -0.04 1.64 1.83 1zr9A2 LEU 71 HB3 -0.12 -0.05 0.03 -0.04 1.64 1.47 1zr9A2 LEU 71 HG -0.12 -0.01 0.04 -0.04 1.64 1.51 1zr9A2 LEU 71 HD13 -0.28 -0.00 -0.07 -0.04 0.93 0.54 1zr9A2 LEU 71 HD23 -0.27 -0.03 0.01 -0.04 0.89 0.56 1zr9A2 LYS 72 H -0.04 0.45 -0.22 -0.55 8.42 8.06 1zr9A2 LYS 72 HA -0.03 -0.01 0.68 -0.75 4.32 4.20 1zr9A2 LYS 72 HB2 -0.02 0.13 0.17 -0.04 1.87 2.11 1zr9A2 LYS 72 HB3 -0.02 -0.06 0.10 -0.04 1.79 1.78 1zr9A2 LYS 72 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.39 1zr9A2 LYS 72 HG3 -0.05 0.25 0.10 -0.04 1.46 1.73 1zr9A2 LYS 72 HD2 -0.02 -0.05 0.04 -0.04 1.69 1.62 1zr9A2 LYS 72 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.59 1zr9A2 LYS 72 HE2 -0.02 0.00 -0.13 -0.04 2.99 2.81 1zr9A2 LYS 72 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 1zr9A2 GLN 73 H -0.01 0.39 -0.21 -0.55 8.47 8.09 1zr9A2 GLN 73 HA -0.01 0.04 0.56 -0.75 4.36 4.20 1zr9A2 GLN 73 HB2 0.00 0.13 0.14 -0.04 2.15 2.38 1zr9A2 GLN 73 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.97 1zr9A2 GLN 73 HG2 0.00 -0.05 0.01 -0.04 2.40 2.32 1zr9A2 GLN 73 HG3 0.00 0.26 -0.02 -0.04 2.39 2.59 1zr9A2 GLN 73 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 1zr9A2 GLN 73 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.61 1zr9A2 LEU 74 H -0.01 0.40 -0.14 -0.55 8.37 8.06 1zr9A2 LEU 74 HA -0.01 0.05 0.55 -0.75 4.35 4.18 1zr9A2 LEU 74 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1zr9A2 LEU 74 HB3 -0.02 0.05 0.06 -0.04 1.64 1.69 1zr9A2 LEU 74 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 1zr9A2 LEU 74 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1zr9A2 LEU 74 HD23 -0.02 0.01 -0.24 -0.04 0.89 0.59 1zr9A2 SER 75 H -0.03 0.08 -0.46 -0.55 8.46 7.50 1zr9A2 SER 75 HA -0.03 -0.12 0.43 -0.75 4.49 4.02 1zr9A2 SER 75 HB2 -0.02 0.03 -0.24 -0.04 3.95 3.68 1zr9A2 SER 75 HB3 -0.04 0.09 0.21 -0.04 3.93 4.15 1zr9A2 VAL 76 H -0.04 0.11 0.12 -0.55 8.24 7.88 1zr9A2 VAL 76 HA -0.04 0.14 0.60 -0.75 4.13 4.07 1zr9A2 VAL 76 HB -0.05 -0.02 0.02 -0.04 2.12 2.03 1zr9A2 VAL 76 HG13 -0.06 0.02 0.02 -0.04 0.97 0.90 1zr9A2 VAL 76 HG23 -0.08 -0.00 0.00 -0.04 0.95 0.84 1zr9A2 GLU 77 H -0.03 -0.05 -0.02 -0.55 8.60 7.95 1zr9A2 GLU 77 HA -0.02 0.12 0.73 -0.75 4.29 4.38 1zr9A2 GLU 77 HB2 -0.00 0.02 -0.01 -0.04 2.09 2.05 1zr9A2 GLU 77 HB3 0.01 0.12 0.02 -0.04 1.99 2.10 1zr9A2 GLU 77 HG2 -0.01 0.07 -0.00 -0.04 2.34 2.35 1zr9A2 GLU 77 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 1zr9A2 PRO 78 HA -0.11 0.05 0.54 -0.51 4.44 4.42 1zr9A2 PRO 78 HB2 0.14 -0.01 0.02 -0.04 2.28 2.39 1zr9A2 PRO 78 HB3 -0.05 -0.00 0.07 -0.04 2.02 2.00 1zr9A2 PRO 78 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 1zr9A2 PRO 78 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1zr9A2 PRO 78 HD2 0.03 0.07 0.18 -0.04 3.68 3.91 1zr9A2 PRO 78 HD3 -0.00 0.15 0.21 -0.04 3.65 3.96 1zr9A2 TYR 79 H -0.25 0.08 0.12 -0.55 8.29 7.70 1zr9A2 TYR 79 HA -0.01 -0.03 0.32 -0.75 4.56 4.08 1zr9A2 TYR 79 HB2 -0.01 0.24 -0.04 -0.04 3.06 3.20 1zr9A2 TYR 79 HB3 -0.01 -0.10 0.07 -0.04 2.98 2.90 1zr9A2 TYR 79 HD2 -0.01 0.03 -0.18 -0.04 7.15 6.95 1zr9A2 TYR 79 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.76 1zr9A2 SER 80 H 0.16 0.04 0.05 -0.55 8.46 8.16 1zr9A2 SER 80 HA 0.04 0.29 0.74 -0.75 4.49 4.80 1zr9A2 SER 80 HB2 0.05 0.01 0.00 -0.04 3.95 3.97 1zr9A2 SER 80 HB3 0.02 -0.13 0.14 -0.04 3.93 3.92 1zr9A2 GLN 81 H 0.02 0.15 0.11 -0.55 8.47 8.20 1zr9A2 GLN 81 HA 0.01 0.46 0.23 -0.75 4.36 4.31 1zr9A2 GLN 81 HB2 0.00 0.08 0.12 -0.04 2.15 2.31 1zr9A2 GLN 81 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 1zr9A2 GLN 81 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.38 1zr9A2 GLN 81 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 1zr9A2 GLN 81 HE21 -0.00 -0.05 -0.32 -0.04 6.97 6.56 1zr9A2 GLN 81 HE22 -0.00 -0.00 -0.18 -0.04 7.69 7.46 1zr9A2 GLU 82 H 0.01 0.08 -0.30 -0.55 8.60 7.84 1zr9A2 GLU 82 HA -0.01 0.15 0.68 -0.75 4.29 4.36 1zr9A2 GLU 82 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1zr9A2 GLU 82 HB3 0.00 0.00 0.13 -0.04 1.99 2.09 1zr9A2 GLU 82 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 1zr9A2 GLU 82 HG3 -0.01 0.03 0.04 -0.04 2.34 2.37 1zr9A2 GLU 83 H -0.01 0.51 -0.33 -0.55 8.60 8.23 1zr9A2 GLU 83 HA -0.08 -0.01 0.23 -0.75 4.29 3.67 1zr9A2 GLU 83 HB2 -0.05 0.19 0.31 -0.04 2.09 2.50 1zr9A2 GLU 83 HB3 0.00 0.10 -0.12 -0.04 1.99 1.93 1zr9A2 GLU 83 HG2 -0.53 -0.05 -0.01 -0.04 2.34 1.70 1zr9A2 GLU 83 HG3 -0.44 0.04 -0.18 -0.04 2.34 1.71 1zr9A2 ALA 84 H 0.01 0.54 -0.11 -0.55 8.40 8.30 1zr9A2 ALA 84 HA -0.01 0.01 0.79 -0.75 4.34 4.37 1zr9A2 ALA 84 HB3 0.05 0.05 -0.08 -0.04 1.41 1.39 1zr9A2 GLU 85 H -0.01 0.04 0.05 -0.55 8.60 8.14 1zr9A2 GLU 85 HA 0.00 0.23 0.93 -0.75 4.29 4.70 1zr9A2 GLU 85 HB2 -0.01 -0.19 0.16 -0.04 2.09 2.02 1zr9A2 GLU 85 HB3 -0.00 -0.05 -0.06 -0.04 1.99 1.84 1zr9A2 GLU 85 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 1zr9A2 GLU 85 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 1zr9A2 ARG 86 H -0.00 -0.00 0.08 -0.55 8.46 7.98 1zr9A2 ARG 86 HA -0.00 -0.01 0.33 -0.75 4.34 3.91 1zr9A2 ARG 86 HB2 0.00 -0.03 -0.11 -0.04 1.90 1.73 1zr9A2 ARG 86 HB3 0.00 0.23 0.15 -0.04 1.80 2.13 1zr9A2 ARG 86 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1zr9A2 ARG 86 HG3 -0.00 0.01 0.02 -0.04 1.67 1.66 1zr9A2 ARG 86 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1zr9A2 ARG 86 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1zr9A2 ALA 87 H -0.00 -0.02 -0.14 -0.55 8.40 7.69 1zr9A2 ALA 87 HA -0.00 0.12 0.31 -0.75 4.34 4.01 1zr9A2 ALA 87 HB3 -0.00 0.04 -0.02 -0.04 1.41 1.39 1zr9A2 ALA 88 H -0.00 0.13 -0.15 -0.55 8.40 7.84 1zr9A2 ALA 88 HA 0.00 -0.03 0.37 -0.75 4.34 3.92 1zr9A2 ALA 88 HB3 0.00 0.08 0.10 -0.04 1.41 1.55 1zr9A2 GLY 89 H 0.00 0.10 -0.05 -0.55 8.43 7.93 1zr9A2 GLY 89 HA2 0.00 0.30 0.96 -0.51 4.01 4.76 1zr9A2 GLY 89 HA3 0.00 -0.03 0.38 -0.51 4.01 3.85 1zr9A2 MET 90 H 0.00 0.16 0.08 -0.55 8.47 8.17 1zr9A2 MET 90 HA 0.01 0.10 0.70 -0.75 4.52 4.57 1zr9A2 MET 90 HB2 0.00 0.02 0.20 -0.04 2.15 2.33 1zr9A2 MET 90 HB3 0.01 0.03 0.05 -0.04 2.03 2.08 1zr9A2 MET 90 HG2 0.01 0.04 -0.01 -0.04 2.63 2.62 1zr9A2 MET 90 HG3 0.00 -0.05 0.02 -0.04 2.56 2.50 1zr9A2 MET 90 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1zr9A2 GLY 91 H 0.02 0.27 0.21 -0.55 8.43 8.38 1zr9A2 GLY 91 HA2 0.00 0.18 0.80 -0.51 4.01 4.48 1zr9A2 GLY 91 HA3 0.01 0.04 0.26 -0.51 4.01 3.82 1zr9A2 SER 92 H 0.03 -0.08 0.03 -0.55 8.46 7.89 1zr9A2 SER 92 HA 0.05 -0.04 0.33 -0.75 4.49 4.08 1zr9A2 SER 92 HB2 0.01 0.22 0.03 -0.04 3.95 4.17 1zr9A2 SER 92 HB3 0.02 0.03 -0.09 -0.04 3.93 3.85 1zr9A2 TYR 93 H 0.14 0.13 0.05 -0.55 8.29 8.06 1zr9A2 TYR 93 HA -0.00 0.11 0.75 -0.75 4.56 4.67 1zr9A2 TYR 93 HB2 -0.00 -0.03 0.09 -0.04 3.06 3.08 1zr9A2 TYR 93 HB3 -0.00 0.00 0.23 -0.04 2.98 3.17 1zr9A2 TYR 93 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.07 1zr9A2 TYR 93 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.78 1zr9A2 VAL 94 H -0.18 0.36 0.13 -0.55 8.24 8.00 1zr9A2 VAL 94 HA -0.14 0.19 0.53 -0.75 4.13 3.96 1zr9A2 VAL 94 HB -0.07 0.09 0.00 -0.04 2.12 2.10 1zr9A2 VAL 94 HG13 -0.05 -0.00 0.02 -0.04 0.97 0.90 1zr9A2 VAL 94 HG23 -0.01 -0.01 -0.31 -0.04 0.95 0.57