============================================================================= 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 24.306 -5.651 1.772 -99.200 -91.000 HIS 16 0.900 13.574 -5.353 -0.868 -99.200 -91.000 TYR 24 0.840 14.236 2.736 5.650 -99.200 -91.000 PHE 25 1.000 7.614 -2.724 4.961 -99.200 -91.000 HIS 34 0.900 2.876 -1.348 4.512 -99.200 -91.000 PHE 35 1.000 3.178 -1.518 -0.839 -99.200 -91.000 HIS 40 0.900 -0.377 2.497 2.949 -99.200 -91.000 TYR 52 0.840 -6.007 3.116 -12.755 -99.200 -91.000 TYR 66 0.840 -12.731 -26.946 -19.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zr9A1 ASP 28 H -0.04 0.02 0.04 -0.55 8.40 7.87 1zr9A1 ASP 28 HA -0.04 -0.05 0.18 -0.75 4.63 3.97 1zr9A1 ASP 28 HB2 -0.04 -0.06 0.03 -0.04 2.71 2.59 1zr9A1 ASP 28 HB3 -0.08 0.00 -0.02 -0.04 2.70 2.56 1zr9A1 PRO 29 HA -0.04 -0.01 0.44 -0.51 4.44 4.32 1zr9A1 PRO 29 HB2 -0.02 0.05 0.00 -0.04 2.28 2.27 1zr9A1 PRO 29 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.03 1zr9A1 PRO 29 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 1zr9A1 PRO 29 HG3 -0.02 0.03 0.06 -0.04 2.03 2.06 1zr9A1 PRO 29 HD2 -0.03 0.11 0.14 -0.04 3.68 3.87 1zr9A1 PRO 29 HD3 -0.03 0.09 0.13 -0.04 3.65 3.81 1zr9A1 ASN 30 H -0.05 0.07 0.14 -0.55 8.53 8.15 1zr9A1 ASN 30 HA -0.06 -0.06 0.38 -0.75 4.76 4.27 1zr9A1 ASN 30 HB2 -0.01 -0.04 0.02 -0.04 2.88 2.81 1zr9A1 ASN 30 HB3 -0.02 0.18 -0.03 -0.04 2.79 2.89 1zr9A1 ASN 30 HD21 0.04 0.08 0.14 -0.04 7.03 7.25 1zr9A1 ASN 30 HD22 0.11 -0.04 0.00 -0.04 7.74 7.77 1zr9A1 ALA 31 H -0.16 0.11 -0.11 -0.55 8.40 7.69 1zr9A1 ALA 31 HA -0.93 -0.05 0.37 -0.75 4.34 2.97 1zr9A1 ALA 31 HB3 -0.37 0.13 0.01 -0.04 1.41 1.14 1zr9A1 GLU 32 H -0.30 0.12 0.10 -0.55 8.60 7.98 1zr9A1 GLU 32 HA -0.09 0.20 0.84 -0.75 4.29 4.49 1zr9A1 GLU 32 HB2 0.02 0.04 0.11 -0.04 2.09 2.22 1zr9A1 GLU 32 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.01 1zr9A1 GLU 32 HG2 0.15 -0.07 0.06 -0.04 2.34 2.45 1zr9A1 GLU 32 HG3 0.20 0.06 -0.21 -0.04 2.34 2.35 1zr9A1 PHE 33 H -0.62 -0.09 -0.06 -0.55 8.34 7.02 1zr9A1 PHE 33 HA -0.00 0.27 0.78 -0.75 4.62 4.92 1zr9A1 PHE 33 HB2 0.01 -0.01 0.13 -0.04 3.15 3.23 1zr9A1 PHE 33 HB3 0.01 -0.01 0.01 -0.04 3.06 3.03 1zr9A1 PHE 33 HD2 0.01 0.02 -0.30 -0.04 7.28 6.97 1zr9A1 PHE 33 HE2 0.01 0.01 -0.07 -0.04 7.38 7.28 1zr9A1 PHE 33 HZ 0.01 0.06 -0.01 -0.04 7.32 7.33 1zr9A1 ASP 34 H 0.18 0.51 0.27 -0.55 8.40 8.81 1zr9A1 ASP 34 HA 0.01 0.28 0.90 -0.75 4.63 5.07 1zr9A1 ASP 34 HB2 0.01 0.12 -0.00 -0.04 2.71 2.79 1zr9A1 ASP 34 HB3 0.01 -0.06 -0.06 -0.04 2.70 2.54 1zr9A1 PRO 35 HA 0.15 0.12 0.49 -0.51 4.44 4.69 1zr9A1 PRO 35 HB2 0.06 0.03 0.07 -0.04 2.28 2.41 1zr9A1 PRO 35 HB3 0.16 0.05 0.05 -0.04 2.02 2.24 1zr9A1 PRO 35 HG2 0.02 0.02 -0.05 -0.04 2.03 1.98 1zr9A1 PRO 35 HG3 0.02 0.08 0.03 -0.04 2.03 2.13 1zr9A1 PRO 35 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 1zr9A1 PRO 35 HD3 -0.00 0.28 0.17 -0.04 3.65 4.06 1zr9A1 ASP 36 H 0.00 0.01 -0.30 -0.55 8.40 7.56 1zr9A1 ASP 36 HA -0.02 0.24 0.89 -0.75 4.63 4.99 1zr9A1 ASP 36 HB2 -0.02 0.01 -0.02 -0.04 2.71 2.64 1zr9A1 ASP 36 HB3 -0.05 -0.02 0.01 -0.04 2.70 2.59 1zr9A1 LEU 37 H -0.05 -0.07 -0.21 -0.55 8.37 7.49 1zr9A1 LEU 37 HA -0.20 0.25 0.58 -0.75 4.35 4.22 1zr9A1 LEU 37 HB2 -0.16 -0.04 -0.15 -0.04 1.64 1.26 1zr9A1 LEU 37 HB3 -0.41 0.04 -0.11 -0.04 1.64 1.13 1zr9A1 LEU 37 HG -0.61 0.05 -0.05 -0.04 1.64 0.99 1zr9A1 LEU 37 HD13 -0.82 0.03 -0.05 -0.04 0.93 0.05 1zr9A1 LEU 37 HD23 -0.16 -0.03 -0.12 -0.04 0.89 0.53 1zr9A1 PRO 38 HA 0.00 0.04 0.38 -0.51 4.44 4.35 1zr9A1 PRO 38 HB2 0.04 0.07 -0.33 -0.04 2.28 2.02 1zr9A1 PRO 38 HB3 0.00 -0.02 0.00 -0.04 2.02 1.96 1zr9A1 PRO 38 HG2 -0.02 0.10 0.10 -0.04 2.03 2.17 1zr9A1 PRO 38 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 1zr9A1 PRO 38 HD2 -0.09 0.05 0.18 -0.04 3.68 3.78 1zr9A1 PRO 38 HD3 -0.10 0.31 0.27 -0.04 3.65 4.09 1zr9A1 GLY 39 H 0.04 0.18 0.19 -0.55 8.43 8.29 1zr9A1 GLY 39 HA2 0.12 0.23 0.47 -0.51 4.01 4.32 1zr9A1 GLY 39 HA3 0.24 0.44 0.52 -0.51 4.01 4.71 1zr9A1 GLY 40 H 0.05 0.31 -0.08 -0.55 8.43 8.16 1zr9A1 GLY 40 HA2 0.14 0.47 0.43 -0.51 4.01 4.55 1zr9A1 GLY 40 HA3 0.14 0.02 0.42 -0.51 4.01 4.09 1zr9A1 GLY 41 H 0.10 0.26 -1.06 -0.55 8.43 7.18 1zr9A1 GLY 41 HA2 0.24 0.05 0.09 -0.51 4.01 3.89 1zr9A1 GLY 41 HA3 0.05 0.08 0.46 -0.51 4.01 4.08 1zr9A1 LEU 42 H 0.09 0.46 -0.40 -0.55 8.37 7.97 1zr9A1 LEU 42 HA 0.00 0.14 0.40 -0.75 4.35 4.14 1zr9A1 LEU 42 HB2 -0.23 0.14 0.05 -0.04 1.64 1.56 1zr9A1 LEU 42 HB3 -0.20 -0.06 0.08 -0.04 1.64 1.41 1zr9A1 LEU 42 HG 0.08 -0.01 -0.09 -0.04 1.64 1.59 1zr9A1 LEU 42 HD13 0.08 -0.03 -0.07 -0.04 0.93 0.87 1zr9A1 LEU 42 HD23 0.03 0.05 -0.06 -0.04 0.89 0.87 1zr9A1 HIS 43 H 0.18 0.16 -0.26 -0.55 8.41 7.94 1zr9A1 HIS 43 HA 0.11 0.16 0.89 -0.75 4.63 5.04 1zr9A1 HIS 43 HB2 0.16 0.24 0.07 -0.04 3.26 3.69 1zr9A1 HIS 43 HB3 0.10 -0.08 -0.14 -0.04 3.20 3.04 1zr9A1 HIS 43 HD2 0.07 0.18 0.00 -0.04 6.97 7.17 1zr9A1 HIS 43 HE1 0.04 0.00 0.01 -0.04 7.75 7.76 1zr9A1 ARG 44 H 0.15 0.28 0.02 -0.55 8.46 8.36 1zr9A1 ARG 44 HA 0.16 0.38 1.00 -0.75 4.34 5.13 1zr9A1 ARG 44 HB2 0.03 -0.06 -0.18 -0.04 1.90 1.65 1zr9A1 ARG 44 HB3 -0.14 0.06 -0.22 -0.04 1.80 1.46 1zr9A1 ARG 44 HG2 -0.03 0.01 -0.39 -0.04 1.67 1.21 1zr9A1 ARG 44 HG3 0.11 -0.07 -0.51 -0.04 1.67 1.17 1zr9A1 ARG 44 HD2 0.03 -0.05 -0.13 -0.04 3.22 3.02 1zr9A1 ARG 44 HD3 -0.13 -0.02 -0.18 -0.04 3.22 2.85 1zr9A1 CYS 45 H 0.26 0.55 0.16 -0.55 8.50 8.92 1zr9A1 CYS 45 HA 0.30 0.22 0.95 -0.75 4.58 5.29 1zr9A1 CYS 45 HB2 0.36 0.10 0.06 -0.04 2.97 3.44 1zr9A1 CYS 45 HB3 0.31 0.02 0.14 -0.04 2.97 3.40 1zr9A1 LEU 46 H 0.11 0.27 0.02 -0.55 8.37 8.23 1zr9A1 LEU 46 HA 0.01 0.13 0.29 -0.75 4.35 4.03 1zr9A1 LEU 46 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1zr9A1 LEU 46 HB3 0.02 0.09 0.03 -0.04 1.64 1.73 1zr9A1 LEU 46 HG 0.05 -0.01 0.00 -0.04 1.64 1.64 1zr9A1 LEU 46 HD13 0.01 0.02 0.00 -0.04 0.93 0.93 1zr9A1 LEU 46 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 1zr9A1 ALA 47 H 0.09 0.05 -0.14 -0.55 8.40 7.85 1zr9A1 ALA 47 HA 0.06 0.16 0.34 -0.75 4.34 4.15 1zr9A1 ALA 47 HB3 0.07 0.01 0.02 -0.04 1.41 1.46 1zr9A1 CYS 48 H 0.15 0.09 -0.69 -0.55 8.50 7.51 1zr9A1 CYS 48 HA 0.10 0.29 1.01 -0.75 4.58 5.22 1zr9A1 CYS 48 HB2 0.14 -0.06 0.02 -0.04 2.97 3.03 1zr9A1 CYS 48 HB3 0.04 0.02 0.09 -0.04 2.97 3.08 1zr9A1 ALA 49 H 0.01 0.23 -0.02 -0.55 8.40 8.07 1zr9A1 ALA 49 HA -0.15 0.00 0.27 -0.75 4.34 3.71 1zr9A1 ALA 49 HB3 -0.03 0.05 0.02 -0.04 1.41 1.40 1zr9A1 ARG 50 H -0.13 0.08 -0.34 -0.55 8.46 7.52 1zr9A1 ARG 50 HA -0.24 0.20 0.82 -0.75 4.34 4.36 1zr9A1 ARG 50 HB2 -0.35 -0.12 -0.04 -0.04 1.90 1.36 1zr9A1 ARG 50 HB3 -0.57 0.02 -0.05 -0.04 1.80 1.16 1zr9A1 ARG 50 HG2 -0.14 0.03 -0.07 -0.04 1.67 1.45 1zr9A1 ARG 50 HG3 -0.10 0.30 -0.16 -0.04 1.67 1.66 1zr9A1 ARG 50 HD2 -0.15 -0.07 -0.03 -0.04 3.22 2.92 1zr9A1 ARG 50 HD3 -0.22 -0.02 -0.03 -0.04 3.22 2.91 1zr9A1 TYR 51 H -0.07 0.21 0.18 -0.55 8.29 8.06 1zr9A1 TYR 51 HA 0.02 0.24 0.81 -0.75 4.56 4.88 1zr9A1 TYR 51 HB2 -0.09 -0.06 0.17 -0.04 3.06 3.05 1zr9A1 TYR 51 HB3 0.00 0.22 0.01 -0.04 2.98 3.17 1zr9A1 TYR 51 HD2 -0.02 -0.03 -0.03 -0.04 7.15 7.03 1zr9A1 TYR 51 HE2 0.00 0.06 -0.02 -0.04 6.85 6.85 1zr9A1 PHE 52 H 0.33 0.83 0.29 -0.55 8.34 9.23 1zr9A1 PHE 52 HA 0.01 0.16 0.89 -0.75 4.62 4.93 1zr9A1 PHE 52 HB2 0.00 0.04 -0.07 -0.04 3.15 3.08 1zr9A1 PHE 52 HB3 -0.05 -0.15 -0.06 -0.04 3.06 2.76 1zr9A1 PHE 52 HD2 -0.06 0.04 -0.18 -0.04 7.28 7.04 1zr9A1 PHE 52 HE2 -0.21 -0.03 -0.08 -0.04 7.38 7.02 1zr9A1 PHE 52 HZ -0.95 0.01 -0.07 -0.04 7.32 6.27 1zr9A1 ILE 53 H 0.11 0.18 0.09 -0.55 8.25 8.08 1zr9A1 ILE 53 HA 0.07 -0.04 0.25 -0.75 4.18 3.70 1zr9A1 ILE 53 HB 0.00 0.03 0.09 -0.04 1.89 1.97 1zr9A1 ILE 53 HG12 0.05 -0.02 0.12 -0.04 1.49 1.60 1zr9A1 ILE 53 HG13 -0.00 -0.03 -0.06 -0.04 1.21 1.08 1zr9A1 ILE 53 HG23 0.01 0.01 0.07 -0.04 0.93 0.98 1zr9A1 ILE 53 HD13 0.00 0.03 0.01 -0.04 0.88 0.87 1zr9A1 ASP 54 H -0.01 0.11 -0.24 -0.55 8.40 7.72 1zr9A1 ASP 54 HA -0.49 0.29 0.84 -0.75 4.63 4.51 1zr9A1 ASP 54 HB2 -0.09 0.17 -0.23 -0.04 2.71 2.51 1zr9A1 ASP 54 HB3 -0.10 -0.12 -0.02 -0.04 2.70 2.43 1zr9A1 SER 55 H -0.58 0.27 0.15 -0.55 8.46 7.76 1zr9A1 SER 55 HA -0.10 0.12 0.39 -0.75 4.49 4.15 1zr9A1 SER 55 HB2 0.13 0.11 0.12 -0.04 3.95 4.27 1zr9A1 SER 55 HB3 -0.04 0.01 0.12 -0.04 3.93 3.98 1zr9A1 THR 56 H -0.12 0.09 -0.20 -0.55 8.28 7.50 1zr9A1 THR 56 HA -0.06 0.13 0.35 -0.75 4.39 4.05 1zr9A1 THR 56 HB -0.06 -0.03 0.01 -0.04 4.32 4.20 1zr9A1 THR 56 HG23 -0.04 0.03 -0.05 -0.04 1.22 1.12 1zr9A1 ASN 57 H -0.11 0.08 -0.34 -0.55 8.53 7.63 1zr9A1 ASN 57 HA -0.08 0.12 0.40 -0.75 4.76 4.45 1zr9A1 ASN 57 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 1zr9A1 ASN 57 HB3 0.12 0.05 -0.03 -0.04 2.79 2.89 1zr9A1 ASN 57 HD21 0.02 0.05 -0.01 -0.04 7.03 7.04 1zr9A1 ASN 57 HD22 0.05 0.04 0.01 -0.04 7.74 7.81 1zr9A1 LEU 58 H -0.25 0.33 -0.28 -0.55 8.37 7.62 1zr9A1 LEU 58 HA -1.52 0.08 0.38 -0.75 4.35 2.54 1zr9A1 LEU 58 HB2 -0.26 0.01 -0.10 -0.04 1.64 1.25 1zr9A1 LEU 58 HB3 -0.17 0.04 0.12 -0.04 1.64 1.59 1zr9A1 LEU 58 HG 0.07 0.01 -0.29 -0.04 1.64 1.38 1zr9A1 LEU 58 HD13 0.12 0.02 -0.27 -0.04 0.93 0.75 1zr9A1 LEU 58 HD23 -0.46 -0.01 -0.22 -0.04 0.89 0.16 1zr9A1 LYS 59 H -0.21 0.70 -0.03 -0.55 8.42 8.32 1zr9A1 LYS 59 HA -0.12 0.05 0.44 -0.75 4.32 3.94 1zr9A1 LYS 59 HB2 0.06 -0.02 0.03 -0.04 1.87 1.90 1zr9A1 LYS 59 HB3 0.04 0.01 0.08 -0.04 1.79 1.89 1zr9A1 LYS 59 HG2 -0.07 0.09 0.22 -0.04 1.46 1.66 1zr9A1 LYS 59 HG3 -0.04 0.04 -0.07 -0.04 1.46 1.35 1zr9A1 LYS 59 HD2 0.01 -0.01 -0.09 -0.04 1.69 1.57 1zr9A1 LYS 59 HD3 -0.01 -0.06 -0.05 -0.04 1.68 1.51 1zr9A1 LYS 59 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 1zr9A1 LYS 59 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.91 1zr9A1 THR 60 H -0.17 0.49 -0.30 -0.55 8.28 7.74 1zr9A1 THR 60 HA -0.06 0.04 0.44 -0.75 4.39 4.05 1zr9A1 THR 60 HB -0.09 0.09 0.10 -0.04 4.32 4.37 1zr9A1 THR 60 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 1zr9A1 HIS 61 H -0.33 0.31 -0.51 -0.55 8.41 7.33 1zr9A1 HIS 61 HA -0.14 0.03 0.43 -0.75 4.63 4.19 1zr9A1 HIS 61 HB2 -0.33 -0.02 0.10 -0.04 3.26 2.97 1zr9A1 HIS 61 HB3 -0.95 0.33 0.22 -0.04 3.20 2.75 1zr9A1 HIS 61 HD2 -0.56 0.01 -0.09 -0.04 6.97 6.28 1zr9A1 HIS 61 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 1zr9A1 PHE 62 H -0.42 0.40 -0.42 -0.55 8.34 7.35 1zr9A1 PHE 62 HA -0.16 0.10 0.61 -0.75 4.62 4.42 1zr9A1 PHE 62 HB2 -0.06 0.07 0.06 -0.04 3.15 3.19 1zr9A1 PHE 62 HB3 -0.07 -0.07 0.18 -0.04 3.06 3.06 1zr9A1 PHE 62 HD2 -0.04 0.00 -0.02 -0.04 7.28 7.19 1zr9A1 PHE 62 HE2 0.08 -0.07 -0.07 -0.04 7.38 7.27 1zr9A1 PHE 62 HZ 0.02 0.01 -0.04 -0.04 7.32 7.28 1zr9A1 ARG 63 H -0.06 0.38 -0.76 -0.55 8.46 7.46 1zr9A1 ARG 63 HA 0.03 0.08 0.43 -0.75 4.34 4.12 1zr9A1 ARG 63 HB2 -0.02 0.20 0.10 -0.04 1.90 2.14 1zr9A1 ARG 63 HB3 -0.00 -0.08 0.16 -0.04 1.80 1.84 1zr9A1 ARG 63 HG2 0.01 -0.05 -0.01 -0.04 1.67 1.58 1zr9A1 ARG 63 HG3 -0.01 0.08 0.06 -0.04 1.67 1.76 1zr9A1 ARG 63 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 1zr9A1 ARG 63 HD3 -0.02 0.04 0.09 -0.04 3.22 3.29 1zr9A1 SER 64 H -0.03 0.22 -0.74 -0.55 8.46 7.36 1zr9A1 SER 64 HA -0.01 0.11 0.76 -0.75 4.49 4.59 1zr9A1 SER 64 HB2 -0.03 -0.03 0.20 -0.04 3.95 4.04 1zr9A1 SER 64 HB3 -0.03 -0.07 0.10 -0.04 3.93 3.88 1zr9A1 LYS 65 H 0.01 0.30 0.13 -0.55 8.42 8.30 1zr9A1 LYS 65 HA 0.02 0.15 0.37 -0.75 4.32 4.10 1zr9A1 LYS 65 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 1zr9A1 LYS 65 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 1zr9A1 LYS 65 HG2 0.00 0.06 0.05 -0.04 1.46 1.52 1zr9A1 LYS 65 HG3 0.00 0.01 0.15 -0.04 1.46 1.58 1zr9A1 LYS 65 HD2 0.01 -0.15 -0.02 -0.04 1.69 1.49 1zr9A1 LYS 65 HD3 0.00 0.03 -0.11 -0.04 1.68 1.57 1zr9A1 LYS 65 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 1zr9A1 LYS 65 HE3 0.00 0.00 0.04 -0.04 2.99 3.00 1zr9A1 ASP 66 H 0.02 0.11 -0.25 -0.55 8.40 7.73 1zr9A1 ASP 66 HA 0.02 0.12 0.32 -0.75 4.63 4.34 1zr9A1 ASP 66 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 1zr9A1 ASP 66 HB3 0.01 0.02 0.00 -0.04 2.70 2.69 1zr9A1 HIS 67 H 0.09 0.17 -0.35 -0.55 8.41 7.78 1zr9A1 HIS 67 HA 0.01 0.09 0.47 -0.75 4.63 4.45 1zr9A1 HIS 67 HB2 -0.01 -0.01 0.11 -0.04 3.26 3.32 1zr9A1 HIS 67 HB3 -0.01 0.21 0.17 -0.04 3.20 3.53 1zr9A1 HIS 67 HD2 -0.00 0.06 -0.03 -0.04 6.97 6.95 1zr9A1 HIS 67 HE1 0.15 0.07 -0.15 -0.04 7.75 7.78 1zr9A1 LYS 68 H 0.10 0.41 -0.08 -0.55 8.42 8.29 1zr9A1 LYS 68 HA -0.14 0.04 0.41 -0.75 4.32 3.88 1zr9A1 LYS 68 HB2 -0.02 0.12 0.10 -0.04 1.87 2.03 1zr9A1 LYS 68 HB3 -0.08 -0.05 0.11 -0.04 1.79 1.72 1zr9A1 LYS 68 HG2 -0.11 -0.09 0.07 -0.04 1.46 1.28 1zr9A1 LYS 68 HG3 0.05 0.15 0.13 -0.04 1.46 1.75 1zr9A1 LYS 68 HD2 -0.05 -0.15 0.08 -0.04 1.69 1.53 1zr9A1 LYS 68 HD3 0.06 0.15 0.11 -0.04 1.68 1.96 1zr9A1 LYS 68 HE2 0.03 0.04 -0.17 -0.04 2.99 2.85 1zr9A1 LYS 68 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.89 1zr9A1 LYS 69 H 0.01 0.37 -0.31 -0.55 8.42 7.94 1zr9A1 LYS 69 HA -0.03 0.04 0.51 -0.75 4.32 4.08 1zr9A1 LYS 69 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1zr9A1 LYS 69 HB3 0.02 0.14 0.18 -0.04 1.79 2.09 1zr9A1 LYS 69 HG2 0.00 0.03 -0.27 -0.04 1.46 1.18 1zr9A1 LYS 69 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.38 1zr9A1 LYS 69 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1zr9A1 LYS 69 HD3 0.01 -0.02 0.08 -0.04 1.68 1.71 1zr9A1 LYS 69 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1zr9A1 LYS 69 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1zr9A1 ARG 70 H 0.04 0.44 -0.26 -0.55 8.46 8.12 1zr9A1 ARG 70 HA 0.01 0.05 0.45 -0.75 4.34 4.09 1zr9A1 ARG 70 HB2 0.06 0.05 0.17 -0.04 1.90 2.14 1zr9A1 ARG 70 HB3 0.11 0.14 0.19 -0.04 1.80 2.19 1zr9A1 ARG 70 HG2 0.07 0.00 0.02 -0.04 1.67 1.72 1zr9A1 ARG 70 HG3 0.04 -0.03 -0.05 -0.04 1.67 1.59 1zr9A1 ARG 70 HD2 0.02 -0.04 0.13 -0.04 3.22 3.28 1zr9A1 ARG 70 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 1zr9A1 LEU 71 H -0.03 0.35 -0.29 -0.55 8.37 7.85 1zr9A1 LEU 71 HA -0.05 0.03 0.39 -0.75 4.35 3.97 1zr9A1 LEU 71 HB2 -0.12 0.24 0.20 -0.04 1.64 1.91 1zr9A1 LEU 71 HB3 -0.12 -0.14 0.05 -0.04 1.64 1.39 1zr9A1 LEU 71 HG -0.23 0.37 -0.01 -0.04 1.64 1.73 1zr9A1 LEU 71 HD13 -0.38 -0.02 -0.03 -0.04 0.93 0.46 1zr9A1 LEU 71 HD23 -0.18 -0.02 -0.04 -0.04 0.89 0.61 1zr9A1 LYS 72 H -0.06 0.52 -0.22 -0.55 8.42 8.11 1zr9A1 LYS 72 HA -0.07 0.02 0.36 -0.75 4.32 3.87 1zr9A1 LYS 72 HB2 -0.09 0.01 0.16 -0.04 1.87 1.90 1zr9A1 LYS 72 HB3 -0.06 0.18 0.19 -0.04 1.79 2.05 1zr9A1 LYS 72 HG2 -0.08 0.04 -0.15 -0.04 1.46 1.23 1zr9A1 LYS 72 HG3 -0.13 -0.07 0.07 -0.04 1.46 1.28 1zr9A1 LYS 72 HD2 -0.14 -0.06 0.04 -0.04 1.69 1.49 1zr9A1 LYS 72 HD3 -0.08 0.03 0.02 -0.04 1.68 1.60 1zr9A1 LYS 72 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.87 1zr9A1 LYS 72 HE3 -0.19 -0.03 0.01 -0.04 2.99 2.74 1zr9A1 GLN 73 H -0.03 0.39 -0.25 -0.55 8.47 8.04 1zr9A1 GLN 73 HA -0.02 0.05 0.45 -0.75 4.36 4.08 1zr9A1 GLN 73 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 1zr9A1 GLN 73 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.98 1zr9A1 GLN 73 HG2 -0.02 -0.04 0.03 -0.04 2.40 2.33 1zr9A1 GLN 73 HG3 -0.02 0.26 0.11 -0.04 2.39 2.70 1zr9A1 GLN 73 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1zr9A1 GLN 73 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 1zr9A1 LEU 74 H -0.02 0.46 -0.17 -0.55 8.37 8.09 1zr9A1 LEU 74 HA -0.01 0.08 0.45 -0.75 4.35 4.13 1zr9A1 LEU 74 HB2 0.00 0.04 0.10 -0.04 1.64 1.74 1zr9A1 LEU 74 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 1zr9A1 LEU 74 HG -0.00 0.00 -0.02 -0.04 1.64 1.58 1zr9A1 LEU 74 HD13 0.00 0.00 0.05 -0.04 0.93 0.95 1zr9A1 LEU 74 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 1zr9A1 SER 75 H -0.03 0.21 -0.56 -0.55 8.46 7.54 1zr9A1 SER 75 HA -0.03 0.03 0.16 -0.75 4.49 3.90 1zr9A1 SER 75 HB2 -0.01 0.02 -0.19 -0.04 3.95 3.72 1zr9A1 SER 75 HB3 -0.01 0.21 0.13 -0.04 3.93 4.22 1zr9A1 VAL 76 H -0.04 0.33 -0.12 -0.55 8.24 7.86 1zr9A1 VAL 76 HA -0.03 0.08 0.34 -0.75 4.13 3.77 1zr9A1 VAL 76 HB -0.07 -0.12 0.12 -0.04 2.12 2.01 1zr9A1 VAL 76 HG13 -0.06 -0.02 -0.12 -0.04 0.97 0.73 1zr9A1 VAL 76 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.87 1zr9A1 GLU 77 H -0.07 0.10 -0.25 -0.55 8.60 7.83 1zr9A1 GLU 77 HA -0.04 0.29 0.64 -0.75 4.29 4.44 1zr9A1 GLU 77 HB2 -0.07 0.11 -0.10 -0.04 2.09 1.99 1zr9A1 GLU 77 HB3 -0.08 0.06 -0.12 -0.04 1.99 1.81 1zr9A1 GLU 77 HG2 -0.15 -0.09 -0.09 -0.04 2.34 1.97 1zr9A1 GLU 77 HG3 -0.14 -0.05 0.01 -0.04 2.34 2.12 1zr9A1 PRO 78 HA -0.09 -0.02 0.56 -0.51 4.44 4.38 1zr9A1 PRO 78 HB2 0.15 0.02 0.04 -0.04 2.28 2.45 1zr9A1 PRO 78 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1zr9A1 PRO 78 HG2 0.03 0.04 0.03 -0.04 2.03 2.09 1zr9A1 PRO 78 HG3 -0.01 0.06 -0.02 -0.04 2.03 2.02 1zr9A1 PRO 78 HD2 0.01 0.11 0.10 -0.04 3.68 3.86 1zr9A1 PRO 78 HD3 -0.02 0.27 -0.34 -0.04 3.65 3.53 1zr9A1 TYR 79 H -0.25 0.07 0.11 -0.55 8.29 7.67 1zr9A1 TYR 79 HA -0.03 -0.09 0.39 -0.75 4.56 4.07 1zr9A1 TYR 79 HB2 -0.03 0.26 0.26 -0.04 3.06 3.50 1zr9A1 TYR 79 HB3 -0.03 -0.05 0.07 -0.04 2.98 2.94 1zr9A1 TYR 79 HD2 -0.02 0.03 -0.23 -0.04 7.15 6.89 1zr9A1 TYR 79 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 1zr9A1 SER 80 H -0.04 0.05 0.06 -0.55 8.46 7.99 1zr9A1 SER 80 HA -0.06 0.26 0.64 -0.75 4.49 4.57 1zr9A1 SER 80 HB2 -0.11 0.17 0.02 -0.04 3.95 3.99 1zr9A1 SER 80 HB3 -0.08 0.05 0.07 -0.04 3.93 3.94 1zr9A1 GLN 81 H -0.10 0.14 0.14 -0.55 8.47 8.10 1zr9A1 GLN 81 HA -0.00 0.07 0.43 -0.75 4.36 4.11 1zr9A1 GLN 81 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 1zr9A1 GLN 81 HB3 0.03 0.06 0.04 -0.04 2.02 2.11 1zr9A1 GLN 81 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 1zr9A1 GLN 81 HG3 0.03 -0.00 0.06 -0.04 2.39 2.44 1zr9A1 GLN 81 HE21 0.04 -0.01 -0.05 -0.04 6.97 6.91 1zr9A1 GLN 81 HE22 0.06 -0.01 -0.07 -0.04 7.69 7.63 1zr9A1 GLU 82 H 0.02 0.58 0.29 -0.55 8.60 8.94 1zr9A1 GLU 82 HA 0.01 -0.00 0.43 -0.75 4.29 3.97 1zr9A1 GLU 82 HB2 0.02 -0.03 -0.07 -0.04 2.09 1.96 1zr9A1 GLU 82 HB3 0.01 0.26 0.28 -0.04 1.99 2.50 1zr9A1 GLU 82 HG2 0.01 0.01 0.12 -0.04 2.34 2.44 1zr9A1 GLU 82 HG3 0.01 -0.07 0.13 -0.04 2.34 2.37 1zr9A1 GLU 83 H 0.02 0.09 -0.53 -0.55 8.60 7.64 1zr9A1 GLU 83 HA 0.04 0.22 0.86 -0.75 4.29 4.65 1zr9A1 GLU 83 HB2 0.01 0.04 -0.20 -0.04 2.09 1.89 1zr9A1 GLU 83 HB3 0.04 0.05 -0.01 -0.04 1.99 2.02 1zr9A1 GLU 83 HG2 0.23 0.03 -0.20 -0.04 2.34 2.36 1zr9A1 GLU 83 HG3 0.08 0.02 -0.00 -0.04 2.34 2.40 1zr9A1 ALA 84 H 0.05 0.75 0.08 -0.55 8.40 8.74 1zr9A1 ALA 84 HA 0.03 0.19 0.70 -0.75 4.34 4.51 1zr9A1 ALA 84 HB3 0.06 0.03 0.02 -0.04 1.41 1.47 1zr9A1 GLU 85 H 0.02 0.07 -0.94 -0.55 8.60 7.20 1zr9A1 GLU 85 HA 0.01 0.12 0.41 -0.75 4.29 4.08 1zr9A1 GLU 85 HB2 0.01 0.25 -0.29 -0.04 2.09 2.02 1zr9A1 GLU 85 HB3 0.01 -0.22 0.07 -0.04 1.99 1.80 1zr9A1 GLU 85 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 1zr9A1 GLU 85 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 1zr9A1 ARG 86 H 0.01 0.27 0.01 -0.55 8.46 8.20 1zr9A1 ARG 86 HA 0.01 0.16 0.98 -0.75 4.34 4.74 1zr9A1 ARG 86 HB2 0.01 -0.01 -0.03 -0.04 1.90 1.83 1zr9A1 ARG 86 HB3 0.02 0.15 -0.36 -0.04 1.80 1.56 1zr9A1 ARG 86 HG2 0.01 0.12 -0.05 -0.04 1.67 1.72 1zr9A1 ARG 86 HG3 0.01 -0.02 -0.12 -0.04 1.67 1.50 1zr9A1 ARG 86 HD2 0.01 -0.11 -0.04 -0.04 3.22 3.03 1zr9A1 ARG 86 HD3 0.01 0.16 -0.13 -0.04 3.22 3.23 1zr9A1 ALA 87 H 0.01 0.22 0.06 -0.55 8.40 8.15 1zr9A1 ALA 87 HA 0.01 0.16 0.65 -0.75 4.34 4.41 1zr9A1 ALA 87 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 1zr9A1 ALA 88 H 0.01 0.22 -0.82 -0.55 8.40 7.27 1zr9A1 ALA 88 HA 0.01 0.23 0.92 -0.75 4.34 4.75 1zr9A1 ALA 88 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1zr9A1 GLY 89 H 0.01 0.23 -0.22 -0.55 8.43 7.91 1zr9A1 GLY 89 HA2 0.01 0.14 0.21 -0.51 4.01 3.86 1zr9A1 GLY 89 HA3 0.01 -0.05 0.42 -0.51 4.01 3.89 1zr9A1 MET 90 H 0.01 0.10 0.04 -0.55 8.47 8.08 1zr9A1 MET 90 HA 0.01 -0.04 0.37 -0.75 4.52 4.11 1zr9A1 MET 90 HB2 0.01 -0.04 -0.08 -0.04 2.15 2.00 1zr9A1 MET 90 HB3 0.01 0.20 0.19 -0.04 2.03 2.39 1zr9A1 MET 90 HG2 0.01 -0.02 0.02 -0.04 2.63 2.60 1zr9A1 MET 90 HG3 0.01 0.02 0.01 -0.04 2.56 2.56 1zr9A1 MET 90 HE3 0.01 0.03 0.01 -0.04 2.10 2.11 1zr9A1 GLY 91 H 0.02 0.11 -0.04 -0.55 8.43 7.97 1zr9A1 GLY 91 HA2 0.03 0.28 0.86 -0.51 4.01 4.67 1zr9A1 GLY 91 HA3 0.02 0.02 0.33 -0.51 4.01 3.88 1zr9A1 SER 92 H 0.04 0.27 -0.24 -0.55 8.46 7.98 1zr9A1 SER 92 HA 0.05 0.19 1.02 -0.75 4.49 5.01 1zr9A1 SER 92 HB2 0.02 0.00 0.08 -0.04 3.95 4.01 1zr9A1 SER 92 HB3 0.02 0.07 0.00 -0.04 3.93 3.98 1zr9A1 TYR 93 H 0.14 0.22 0.13 -0.55 8.29 8.23 1zr9A1 TYR 93 HA 0.00 0.19 0.84 -0.75 4.56 4.83 1zr9A1 TYR 93 HB2 0.00 0.01 -0.07 -0.04 3.06 2.96 1zr9A1 TYR 93 HB3 0.00 0.03 0.00 -0.04 2.98 2.97 1zr9A1 TYR 93 HD2 0.00 0.09 -0.07 -0.04 7.15 7.13 1zr9A1 TYR 93 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 1zr9A1 VAL 94 H -0.77 0.14 0.03 -0.55 8.24 7.09 1zr9A1 VAL 94 HA -0.07 0.15 0.31 -0.75 4.13 3.76 1zr9A1 VAL 94 HB -0.22 0.02 0.06 -0.04 2.12 1.94 1zr9A1 VAL 94 HG13 -0.38 0.01 0.05 -0.04 0.97 0.60 1zr9A1 VAL 94 HG23 -0.05 0.01 0.03 -0.04 0.95 0.90