============================================================================= 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 21.541 -7.026 -1.241 -99.200 -91.000 HIS 16 0.900 13.350 -5.321 -0.990 -99.200 -91.000 TYR 24 0.840 14.292 2.104 3.843 -99.200 -91.000 PHE 25 1.000 7.617 -2.719 5.030 -99.200 -91.000 HIS 34 0.900 2.885 -1.271 4.612 -99.200 -91.000 PHE 35 1.000 3.007 -1.585 -0.637 -99.200 -91.000 HIS 40 0.900 -0.382 2.554 3.068 -99.200 -91.000 TYR 52 0.840 -10.432 7.480 -5.220 -99.200 -91.000 TYR 66 0.840 -19.441 22.658 12.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zr9A3 ASP 28 H 0.04 0.01 0.02 -0.55 8.40 7.92 1zr9A3 ASP 28 HA 0.06 -0.08 0.20 -0.75 4.63 4.05 1zr9A3 ASP 28 HB2 0.06 0.03 0.01 -0.04 2.71 2.78 1zr9A3 ASP 28 HB3 0.04 -0.07 0.05 -0.04 2.70 2.68 1zr9A3 PRO 29 HA 0.02 0.16 0.56 -0.51 4.44 4.66 1zr9A3 PRO 29 HB2 -0.04 -0.17 0.20 -0.04 2.28 2.23 1zr9A3 PRO 29 HB3 0.02 0.08 0.11 -0.04 2.02 2.20 1zr9A3 PRO 29 HG2 0.14 -0.03 -0.03 -0.04 2.03 2.07 1zr9A3 PRO 29 HG3 0.20 0.07 0.06 -0.04 2.03 2.31 1zr9A3 PRO 29 HD2 0.14 0.14 0.10 -0.04 3.68 4.03 1zr9A3 PRO 29 HD3 0.12 0.11 0.13 -0.04 3.65 3.97 1zr9A3 ASN 30 H -0.02 0.12 0.14 -0.55 8.53 8.22 1zr9A3 ASN 30 HA 0.00 0.16 0.53 -0.75 4.76 4.70 1zr9A3 ASN 30 HB2 -0.02 0.01 0.11 -0.04 2.88 2.93 1zr9A3 ASN 30 HB3 -0.05 -0.07 0.02 -0.04 2.79 2.65 1zr9A3 ASN 30 HD21 -0.01 -0.01 0.04 -0.04 7.03 7.01 1zr9A3 ASN 30 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1zr9A3 ALA 31 H -0.06 -0.10 -0.25 -0.55 8.40 7.44 1zr9A3 ALA 31 HA -0.05 -0.06 0.25 -0.75 4.34 3.72 1zr9A3 ALA 31 HB3 0.20 0.07 0.01 -0.04 1.41 1.65 1zr9A3 GLU 32 H -0.51 0.12 -0.02 -0.55 8.60 7.64 1zr9A3 GLU 32 HA -0.07 0.26 0.88 -0.75 4.29 4.62 1zr9A3 GLU 32 HB2 -0.22 -0.05 0.22 -0.04 2.09 1.99 1zr9A3 GLU 32 HB3 -0.11 0.05 0.05 -0.04 1.99 1.94 1zr9A3 GLU 32 HG2 -0.05 0.14 -0.13 -0.04 2.34 2.25 1zr9A3 GLU 32 HG3 -0.10 -0.16 -0.39 -0.04 2.34 1.65 1zr9A3 PHE 33 H 0.09 0.29 -0.02 -0.55 8.34 8.16 1zr9A3 PHE 33 HA -0.00 0.25 0.90 -0.75 4.62 5.02 1zr9A3 PHE 33 HB2 0.01 0.01 -0.08 -0.04 3.15 3.05 1zr9A3 PHE 33 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 1zr9A3 PHE 33 HD2 0.01 0.06 -0.10 -0.04 7.28 7.22 1zr9A3 PHE 33 HE2 0.03 0.01 -0.04 -0.04 7.38 7.35 1zr9A3 PHE 33 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.29 1zr9A3 ASP 34 H 0.14 0.58 0.20 -0.55 8.40 8.77 1zr9A3 ASP 34 HA 0.03 0.19 0.70 -0.75 4.63 4.80 1zr9A3 ASP 34 HB2 0.01 0.09 0.05 -0.04 2.71 2.82 1zr9A3 ASP 34 HB3 0.00 -0.02 -0.15 -0.04 2.70 2.49 1zr9A3 PRO 35 HA 0.01 0.14 0.50 -0.51 4.44 4.57 1zr9A3 PRO 35 HB2 0.00 0.03 0.11 -0.04 2.28 2.38 1zr9A3 PRO 35 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 1zr9A3 PRO 35 HG2 0.00 0.03 -0.02 -0.04 2.03 1.99 1zr9A3 PRO 35 HG3 0.02 0.07 0.07 -0.04 2.03 2.14 1zr9A3 PRO 35 HD2 0.00 0.03 0.17 -0.04 3.68 3.85 1zr9A3 PRO 35 HD3 0.03 0.31 0.32 -0.04 3.65 4.27 1zr9A3 ASP 36 H -0.03 -0.04 -0.32 -0.55 8.40 7.46 1zr9A3 ASP 36 HA -0.04 0.25 0.92 -0.75 4.63 5.01 1zr9A3 ASP 36 HB2 -0.03 0.01 -0.02 -0.04 2.71 2.63 1zr9A3 ASP 36 HB3 -0.06 -0.04 0.01 -0.04 2.70 2.58 1zr9A3 LEU 37 H -0.09 -0.12 -0.16 -0.55 8.37 7.46 1zr9A3 LEU 37 HA -0.26 0.23 0.62 -0.75 4.35 4.19 1zr9A3 LEU 37 HB2 -0.19 -0.06 -0.03 -0.04 1.64 1.32 1zr9A3 LEU 37 HB3 -0.65 0.06 -0.05 -0.04 1.64 0.97 1zr9A3 LEU 37 HG -0.57 0.07 -0.04 -0.04 1.64 1.06 1zr9A3 LEU 37 HD13 -0.14 -0.02 -0.13 -0.04 0.93 0.60 1zr9A3 LEU 37 HD23 -0.31 0.01 -0.02 -0.04 0.89 0.54 1zr9A3 PRO 38 HA -0.00 0.05 0.35 -0.51 4.44 4.32 1zr9A3 PRO 38 HB2 0.07 -0.02 -0.40 -0.04 2.28 1.89 1zr9A3 PRO 38 HB3 -0.00 0.00 -0.05 -0.04 2.02 1.93 1zr9A3 PRO 38 HG2 -0.02 0.06 0.08 -0.04 2.03 2.11 1zr9A3 PRO 38 HG3 -0.05 0.09 0.05 -0.04 2.03 2.08 1zr9A3 PRO 38 HD2 -0.24 0.05 0.18 -0.04 3.68 3.64 1zr9A3 PRO 38 HD3 -0.15 0.32 0.27 -0.04 3.65 4.05 1zr9A3 GLY 39 H 0.05 0.16 0.12 -0.55 8.43 8.21 1zr9A3 GLY 39 HA2 0.13 0.20 0.45 -0.51 4.01 4.28 1zr9A3 GLY 39 HA3 0.30 0.41 0.46 -0.51 4.01 4.67 1zr9A3 GLY 40 H 0.05 0.23 -0.08 -0.55 8.43 8.08 1zr9A3 GLY 40 HA2 0.13 0.27 0.35 -0.51 4.01 4.25 1zr9A3 GLY 40 HA3 0.26 0.04 0.39 -0.51 4.01 4.19 1zr9A3 GLY 41 H 0.12 0.31 -0.99 -0.55 8.43 7.32 1zr9A3 GLY 41 HA2 0.12 0.05 0.12 -0.51 4.01 3.79 1zr9A3 GLY 41 HA3 0.05 0.05 0.50 -0.51 4.01 4.11 1zr9A3 LEU 42 H 0.06 0.43 -0.33 -0.55 8.37 7.98 1zr9A3 LEU 42 HA -0.01 0.16 0.61 -0.75 4.35 4.35 1zr9A3 LEU 42 HB2 -0.46 0.13 0.08 -0.04 1.64 1.35 1zr9A3 LEU 42 HB3 -0.28 -0.07 0.10 -0.04 1.64 1.35 1zr9A3 LEU 42 HG 0.11 0.08 -0.10 -0.04 1.64 1.69 1zr9A3 LEU 42 HD13 0.13 -0.01 0.03 -0.04 0.93 1.04 1zr9A3 LEU 42 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1zr9A3 HIS 43 H 0.15 0.18 -0.20 -0.55 8.41 7.99 1zr9A3 HIS 43 HA 0.09 0.21 1.01 -0.75 4.63 5.18 1zr9A3 HIS 43 HB2 0.17 0.24 0.09 -0.04 3.26 3.72 1zr9A3 HIS 43 HB3 0.11 -0.08 -0.15 -0.04 3.20 3.04 1zr9A3 HIS 43 HD2 0.10 0.16 -0.02 -0.04 6.97 7.16 1zr9A3 HIS 43 HE1 0.08 0.02 0.01 -0.04 7.75 7.82 1zr9A3 ARG 44 H 0.05 0.32 0.07 -0.55 8.46 8.35 1zr9A3 ARG 44 HA 0.01 0.26 0.85 -0.75 4.34 4.70 1zr9A3 ARG 44 HB2 -0.47 0.05 -0.27 -0.04 1.90 1.17 1zr9A3 ARG 44 HB3 -1.63 0.03 -0.27 -0.04 1.80 -0.11 1zr9A3 ARG 44 HG2 -0.12 -0.07 -0.18 -0.04 1.67 1.25 1zr9A3 ARG 44 HG3 -0.32 0.03 -0.22 -0.04 1.67 1.12 1zr9A3 ARG 44 HD2 -0.08 0.10 -0.34 -0.04 3.22 2.85 1zr9A3 ARG 44 HD3 -0.07 -0.18 -0.44 -0.04 3.22 2.49 1zr9A3 CYS 45 H 0.18 0.62 0.18 -0.55 8.50 8.93 1zr9A3 CYS 45 HA 0.24 0.19 0.99 -0.75 4.58 5.25 1zr9A3 CYS 45 HB2 0.36 0.09 0.04 -0.04 2.97 3.42 1zr9A3 CYS 45 HB3 0.29 0.02 0.15 -0.04 2.97 3.39 1zr9A3 LEU 46 H 0.09 0.28 0.08 -0.55 8.37 8.26 1zr9A3 LEU 46 HA 0.02 0.12 0.31 -0.75 4.35 4.04 1zr9A3 LEU 46 HB2 0.02 -0.00 0.08 -0.04 1.64 1.70 1zr9A3 LEU 46 HB3 0.02 0.08 0.03 -0.04 1.64 1.73 1zr9A3 LEU 46 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1zr9A3 LEU 46 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 1zr9A3 LEU 46 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.76 1zr9A3 ALA 47 H 0.10 0.04 -0.15 -0.55 8.40 7.84 1zr9A3 ALA 47 HA 0.08 0.16 0.40 -0.75 4.34 4.23 1zr9A3 ALA 47 HB3 0.11 0.01 0.02 -0.04 1.41 1.52 1zr9A3 CYS 48 H 0.16 0.13 -0.63 -0.55 8.50 7.62 1zr9A3 CYS 48 HA 0.11 0.30 1.00 -0.75 4.58 5.23 1zr9A3 CYS 48 HB2 0.13 -0.05 0.03 -0.04 2.97 3.04 1zr9A3 CYS 48 HB3 0.06 0.02 0.10 -0.04 2.97 3.11 1zr9A3 ALA 49 H 0.06 0.19 -0.00 -0.55 8.40 8.10 1zr9A3 ALA 49 HA 0.01 -0.01 0.26 -0.75 4.34 3.85 1zr9A3 ALA 49 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 1zr9A3 ARG 50 H -0.03 0.06 -0.42 -0.55 8.46 7.53 1zr9A3 ARG 50 HA -0.05 0.19 0.81 -0.75 4.34 4.54 1zr9A3 ARG 50 HB2 -0.33 -0.11 -0.04 -0.04 1.90 1.38 1zr9A3 ARG 50 HB3 -0.49 0.04 -0.02 -0.04 1.80 1.29 1zr9A3 ARG 50 HG2 -0.06 0.30 -0.13 -0.04 1.67 1.74 1zr9A3 ARG 50 HG3 -0.15 -0.05 -0.03 -0.04 1.67 1.40 1zr9A3 ARG 50 HD2 -0.11 -0.05 0.01 -0.04 3.22 3.02 1zr9A3 ARG 50 HD3 -0.04 0.10 -0.21 -0.04 3.22 3.03 1zr9A3 TYR 51 H -0.00 0.20 0.21 -0.55 8.29 8.15 1zr9A3 TYR 51 HA 0.02 0.27 1.06 -0.75 4.56 5.16 1zr9A3 TYR 51 HB2 -0.08 -0.05 0.16 -0.04 3.06 3.04 1zr9A3 TYR 51 HB3 -0.00 0.24 -0.01 -0.04 2.98 3.17 1zr9A3 TYR 51 HD2 0.00 0.05 -0.15 -0.04 7.15 7.01 1zr9A3 TYR 51 HE2 0.02 0.14 -0.15 -0.04 6.85 6.81 1zr9A3 PHE 52 H 0.31 0.81 0.24 -0.55 8.34 9.15 1zr9A3 PHE 52 HA 0.02 0.19 0.88 -0.75 4.62 4.95 1zr9A3 PHE 52 HB2 -0.01 0.01 -0.08 -0.04 3.15 3.03 1zr9A3 PHE 52 HB3 -0.05 -0.13 -0.07 -0.04 3.06 2.77 1zr9A3 PHE 52 HD2 -0.07 0.01 -0.21 -0.04 7.28 6.96 1zr9A3 PHE 52 HE2 -0.21 -0.02 -0.08 -0.04 7.38 7.04 1zr9A3 PHE 52 HZ -0.88 0.02 -0.07 -0.04 7.32 6.35 1zr9A3 ILE 53 H 0.12 0.19 0.11 -0.55 8.25 8.12 1zr9A3 ILE 53 HA 0.08 -0.04 0.33 -0.75 4.18 3.79 1zr9A3 ILE 53 HB 0.01 0.04 0.10 -0.04 1.89 2.00 1zr9A3 ILE 53 HG12 0.05 -0.03 0.12 -0.04 1.49 1.59 1zr9A3 ILE 53 HG13 0.00 -0.02 -0.07 -0.04 1.21 1.07 1zr9A3 ILE 53 HG23 0.02 0.02 0.07 -0.04 0.93 0.99 1zr9A3 ILE 53 HD13 0.00 0.03 0.01 -0.04 0.88 0.88 1zr9A3 ASP 54 H 0.00 0.10 -0.19 -0.55 8.40 7.76 1zr9A3 ASP 54 HA -0.45 0.29 0.75 -0.75 4.63 4.46 1zr9A3 ASP 54 HB2 -0.09 0.19 -0.15 -0.04 2.71 2.63 1zr9A3 ASP 54 HB3 -0.10 -0.11 -0.01 -0.04 2.70 2.45 1zr9A3 SER 55 H -0.69 0.27 0.15 -0.55 8.46 7.64 1zr9A3 SER 55 HA -0.18 0.11 0.39 -0.75 4.49 4.06 1zr9A3 SER 55 HB2 0.08 0.11 0.11 -0.04 3.95 4.21 1zr9A3 SER 55 HB3 -0.05 0.01 0.11 -0.04 3.93 3.96 1zr9A3 THR 56 H -0.14 0.09 -0.19 -0.55 8.28 7.49 1zr9A3 THR 56 HA -0.06 0.14 0.35 -0.75 4.39 4.07 1zr9A3 THR 56 HB -0.06 -0.02 0.01 -0.04 4.32 4.21 1zr9A3 THR 56 HG23 -0.04 0.03 -0.04 -0.04 1.22 1.14 1zr9A3 ASN 57 H -0.11 0.09 -0.34 -0.55 8.53 7.62 1zr9A3 ASN 57 HA -0.09 0.13 0.44 -0.75 4.76 4.48 1zr9A3 ASN 57 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.94 1zr9A3 ASN 57 HB3 0.08 0.05 -0.01 -0.04 2.79 2.87 1zr9A3 ASN 57 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 1zr9A3 ASN 57 HD22 0.03 0.05 0.01 -0.04 7.74 7.79 1zr9A3 LEU 58 H -0.23 0.38 -0.20 -0.55 8.37 7.77 1zr9A3 LEU 58 HA -1.58 0.08 0.42 -0.75 4.35 2.52 1zr9A3 LEU 58 HB2 -0.19 -0.01 -0.09 -0.04 1.64 1.32 1zr9A3 LEU 58 HB3 -0.16 0.03 0.12 -0.04 1.64 1.59 1zr9A3 LEU 58 HG 0.08 -0.02 -0.25 -0.04 1.64 1.41 1zr9A3 LEU 58 HD13 0.15 0.02 -0.26 -0.04 0.93 0.80 1zr9A3 LEU 58 HD23 -0.42 -0.01 -0.19 -0.04 0.89 0.23 1zr9A3 LYS 59 H -0.21 0.73 -0.05 -0.55 8.42 8.34 1zr9A3 LYS 59 HA -0.01 0.04 0.42 -0.75 4.32 4.02 1zr9A3 LYS 59 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 1zr9A3 LYS 59 HB3 -0.05 0.03 0.14 -0.04 1.79 1.87 1zr9A3 LYS 59 HG2 0.02 0.02 -0.17 -0.04 1.46 1.29 1zr9A3 LYS 59 HG3 0.13 -0.01 0.02 -0.04 1.46 1.56 1zr9A3 LYS 59 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 1zr9A3 LYS 59 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.64 1zr9A3 LYS 59 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1zr9A3 LYS 59 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1zr9A3 THR 60 H -0.18 0.48 -0.34 -0.55 8.28 7.69 1zr9A3 THR 60 HA -0.07 0.04 0.41 -0.75 4.39 4.02 1zr9A3 THR 60 HB -0.10 0.11 0.13 -0.04 4.32 4.41 1zr9A3 THR 60 HG23 -0.04 -0.02 -0.02 -0.04 1.22 1.11 1zr9A3 HIS 61 H -0.36 0.32 -0.52 -0.55 8.41 7.30 1zr9A3 HIS 61 HA -0.17 0.02 0.44 -0.75 4.63 4.17 1zr9A3 HIS 61 HB2 -0.46 -0.04 0.10 -0.04 3.26 2.82 1zr9A3 HIS 61 HB3 -1.04 0.38 0.22 -0.04 3.20 2.71 1zr9A3 HIS 61 HD2 -0.62 0.00 -0.09 -0.04 6.97 6.22 1zr9A3 HIS 61 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 1zr9A3 PHE 62 H -0.42 0.43 -0.46 -0.55 8.34 7.34 1zr9A3 PHE 62 HA -0.19 0.10 0.66 -0.75 4.62 4.43 1zr9A3 PHE 62 HB2 -0.07 0.08 0.08 -0.04 3.15 3.20 1zr9A3 PHE 62 HB3 -0.08 -0.05 0.16 -0.04 3.06 3.06 1zr9A3 PHE 62 HD2 -0.07 0.01 -0.02 -0.04 7.28 7.16 1zr9A3 PHE 62 HE2 0.06 -0.08 -0.09 -0.04 7.38 7.23 1zr9A3 PHE 62 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 1zr9A3 ARG 63 H -0.07 0.40 -0.70 -0.55 8.46 7.54 1zr9A3 ARG 63 HA 0.02 0.08 0.58 -0.75 4.34 4.27 1zr9A3 ARG 63 HB2 -0.03 0.20 0.12 -0.04 1.90 2.15 1zr9A3 ARG 63 HB3 -0.01 -0.09 0.08 -0.04 1.80 1.74 1zr9A3 ARG 63 HG2 -0.01 -0.04 0.07 -0.04 1.67 1.64 1zr9A3 ARG 63 HG3 0.00 -0.05 0.06 -0.04 1.67 1.64 1zr9A3 ARG 63 HD2 0.01 -0.00 -0.13 -0.04 3.22 3.06 1zr9A3 ARG 63 HD3 -0.04 0.19 0.16 -0.04 3.22 3.49 1zr9A3 SER 64 H -0.03 0.23 -0.48 -0.55 8.46 7.64 1zr9A3 SER 64 HA 0.00 0.05 0.60 -0.75 4.49 4.39 1zr9A3 SER 64 HB2 -0.02 -0.16 0.09 -0.04 3.95 3.82 1zr9A3 SER 64 HB3 -0.06 0.09 0.11 -0.04 3.93 4.04 1zr9A3 LYS 65 H 0.02 0.25 0.23 -0.55 8.42 8.37 1zr9A3 LYS 65 HA 0.04 0.18 0.37 -0.75 4.32 4.15 1zr9A3 LYS 65 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 1zr9A3 LYS 65 HB3 0.02 0.11 0.11 -0.04 1.79 1.99 1zr9A3 LYS 65 HG2 0.02 0.05 0.05 -0.04 1.46 1.54 1zr9A3 LYS 65 HG3 0.02 -0.04 0.15 -0.04 1.46 1.54 1zr9A3 LYS 65 HD2 0.03 -0.01 -0.24 -0.04 1.69 1.43 1zr9A3 LYS 65 HD3 0.03 0.03 -0.12 -0.04 1.68 1.57 1zr9A3 LYS 65 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1zr9A3 LYS 65 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1zr9A3 ASP 66 H 0.04 0.11 -0.11 -0.55 8.40 7.89 1zr9A3 ASP 66 HA 0.04 0.14 0.35 -0.75 4.63 4.41 1zr9A3 ASP 66 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 1zr9A3 ASP 66 HB3 0.03 -0.00 0.03 -0.04 2.70 2.71 1zr9A3 HIS 67 H 0.11 0.05 -0.40 -0.55 8.41 7.63 1zr9A3 HIS 67 HA 0.02 0.11 0.44 -0.75 4.63 4.45 1zr9A3 HIS 67 HB2 0.01 -0.01 0.08 -0.04 3.26 3.30 1zr9A3 HIS 67 HB3 0.00 0.21 0.11 -0.04 3.20 3.49 1zr9A3 HIS 67 HD2 0.01 0.05 -0.06 -0.04 6.97 6.93 1zr9A3 HIS 67 HE1 0.15 0.07 -0.14 -0.04 7.75 7.79 1zr9A3 LYS 68 H 0.11 0.42 -0.14 -0.55 8.42 8.26 1zr9A3 LYS 68 HA -0.13 0.05 0.46 -0.75 4.32 3.95 1zr9A3 LYS 68 HB2 0.01 0.10 0.10 -0.04 1.87 2.04 1zr9A3 LYS 68 HB3 -0.07 -0.03 0.09 -0.04 1.79 1.74 1zr9A3 LYS 68 HG2 -0.11 -0.09 0.04 -0.04 1.46 1.26 1zr9A3 LYS 68 HG3 0.07 0.19 0.13 -0.04 1.46 1.81 1zr9A3 LYS 68 HD2 -0.05 -0.10 0.03 -0.04 1.69 1.53 1zr9A3 LYS 68 HD3 0.08 0.17 0.12 -0.04 1.68 2.01 1zr9A3 LYS 68 HE2 0.04 0.08 -0.27 -0.04 2.99 2.81 1zr9A3 LYS 68 HE3 0.01 -0.09 0.00 -0.04 2.99 2.87 1zr9A3 LYS 69 H 0.05 0.39 -0.33 -0.55 8.42 7.97 1zr9A3 LYS 69 HA 0.10 0.04 0.56 -0.75 4.32 4.27 1zr9A3 LYS 69 HB2 0.07 0.04 0.11 -0.04 1.87 2.04 1zr9A3 LYS 69 HB3 0.04 0.08 0.17 -0.04 1.79 2.05 1zr9A3 LYS 69 HG2 -0.03 0.05 -0.27 -0.04 1.46 1.17 1zr9A3 LYS 69 HG3 0.16 -0.04 0.02 -0.04 1.46 1.55 1zr9A3 LYS 69 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.66 1zr9A3 LYS 69 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 1zr9A3 LYS 69 HE2 0.03 -0.02 -0.05 -0.04 2.99 2.90 1zr9A3 LYS 69 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1zr9A3 ARG 70 H 0.05 0.49 -0.25 -0.55 8.46 8.19 1zr9A3 ARG 70 HA -0.01 0.04 0.34 -0.75 4.34 3.95 1zr9A3 ARG 70 HB2 0.08 0.11 0.20 -0.04 1.90 2.25 1zr9A3 ARG 70 HB3 0.11 0.16 0.17 -0.04 1.80 2.19 1zr9A3 ARG 70 HG2 0.09 -0.04 0.01 -0.04 1.67 1.69 1zr9A3 ARG 70 HG3 0.04 -0.01 -0.01 -0.04 1.67 1.65 1zr9A3 ARG 70 HD2 0.02 0.00 0.02 -0.04 3.22 3.22 1zr9A3 ARG 70 HD3 -0.01 0.01 0.06 -0.04 3.22 3.24 1zr9A3 LEU 71 H -0.02 0.26 -0.46 -0.55 8.37 7.61 1zr9A3 LEU 71 HA -0.03 0.06 0.44 -0.75 4.35 4.06 1zr9A3 LEU 71 HB2 -0.10 0.18 0.19 -0.04 1.64 1.88 1zr9A3 LEU 71 HB3 -0.10 -0.06 0.04 -0.04 1.64 1.48 1zr9A3 LEU 71 HG -0.24 0.44 0.09 -0.04 1.64 1.89 1zr9A3 LEU 71 HD13 -0.36 -0.04 -0.02 -0.04 0.93 0.47 1zr9A3 LEU 71 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.61 1zr9A3 LYS 72 H 0.02 0.47 -0.13 -0.55 8.42 8.23 1zr9A3 LYS 72 HA 0.04 -0.01 0.40 -0.75 4.32 4.00 1zr9A3 LYS 72 HB2 0.05 0.05 0.16 -0.04 1.87 2.09 1zr9A3 LYS 72 HB3 0.24 0.07 0.20 -0.04 1.79 2.26 1zr9A3 LYS 72 HG2 0.17 0.03 -0.15 -0.04 1.46 1.46 1zr9A3 LYS 72 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1zr9A3 LYS 72 HD2 0.06 0.00 -0.02 -0.04 1.69 1.70 1zr9A3 LYS 72 HD3 -0.18 -0.06 -0.02 -0.04 1.68 1.38 1zr9A3 LYS 72 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1zr9A3 LYS 72 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 1zr9A3 GLN 73 H 0.04 0.63 -0.16 -0.55 8.47 8.43 1zr9A3 GLN 73 HA 0.04 0.14 0.46 -0.75 4.36 4.25 1zr9A3 GLN 73 HB2 -0.31 -0.09 0.04 -0.04 2.15 1.74 1zr9A3 GLN 73 HB3 -0.53 -0.07 0.02 -0.04 2.02 1.41 1zr9A3 GLN 73 HG2 -0.07 0.06 0.12 -0.04 2.40 2.47 1zr9A3 GLN 73 HG3 -0.08 0.06 -0.24 -0.04 2.39 2.09 1zr9A3 GLN 73 HE21 -0.06 0.03 -0.01 -0.04 6.97 6.89 1zr9A3 GLN 73 HE22 -0.07 0.07 0.02 -0.04 7.69 7.67 1zr9A3 LEU 74 H 0.00 0.12 -0.54 -0.55 8.37 7.40 1zr9A3 LEU 74 HA -0.01 0.04 0.61 -0.75 4.35 4.23 1zr9A3 LEU 74 HB2 -0.00 0.18 0.20 -0.04 1.64 1.98 1zr9A3 LEU 74 HB3 -0.00 0.11 0.21 -0.04 1.64 1.91 1zr9A3 LEU 74 HG 0.00 -0.03 0.08 -0.04 1.64 1.65 1zr9A3 LEU 74 HD13 0.01 -0.03 0.01 -0.04 0.93 0.87 1zr9A3 LEU 74 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.70 1zr9A3 SER 75 H 0.03 0.16 -0.40 -0.55 8.46 7.70 1zr9A3 SER 75 HA 0.01 -0.04 0.45 -0.75 4.49 4.14 1zr9A3 SER 75 HB2 0.04 0.30 0.11 -0.04 3.95 4.36 1zr9A3 SER 75 HB3 0.01 -0.22 0.13 -0.04 3.93 3.80 1zr9A3 VAL 76 H 0.01 -0.05 0.18 -0.55 8.24 7.83 1zr9A3 VAL 76 HA 0.02 0.24 0.54 -0.75 4.13 4.18 1zr9A3 VAL 76 HB 0.01 -0.11 0.16 -0.04 2.12 2.13 1zr9A3 VAL 76 HG13 0.01 0.00 -0.04 -0.04 0.97 0.90 1zr9A3 VAL 76 HG23 0.01 0.00 0.05 -0.04 0.95 0.96 1zr9A3 GLU 77 H 0.01 -0.10 0.09 -0.55 8.60 8.06 1zr9A3 GLU 77 HA 0.00 0.03 0.28 -0.75 4.29 3.85 1zr9A3 GLU 77 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 1zr9A3 GLU 77 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.07 1zr9A3 GLU 77 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.07 1zr9A3 GLU 77 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 1zr9A3 PRO 78 HA -0.07 -0.04 0.43 -0.51 4.44 4.25 1zr9A3 PRO 78 HB2 0.02 0.15 -0.12 -0.04 2.28 2.29 1zr9A3 PRO 78 HB3 -0.13 -0.08 0.06 -0.04 2.02 1.82 1zr9A3 PRO 78 HG2 0.02 0.07 0.07 -0.04 2.03 2.16 1zr9A3 PRO 78 HG3 -0.03 -0.05 0.03 -0.04 2.03 1.94 1zr9A3 PRO 78 HD2 0.05 0.32 -0.25 -0.04 3.68 3.76 1zr9A3 PRO 78 HD3 0.00 -0.12 0.10 -0.04 3.65 3.59 1zr9A3 TYR 79 H -0.22 -0.03 0.07 -0.55 8.29 7.56 1zr9A3 TYR 79 HA -0.01 -0.16 0.39 -0.75 4.56 4.03 1zr9A3 TYR 79 HB2 -0.01 0.36 0.01 -0.04 3.06 3.39 1zr9A3 TYR 79 HB3 -0.00 -0.02 -0.06 -0.04 2.98 2.86 1zr9A3 TYR 79 HD2 -0.01 0.12 -0.27 -0.04 7.15 6.95 1zr9A3 TYR 79 HE2 -0.01 -0.03 -0.11 -0.04 6.85 6.66 1zr9A3 SER 80 H 0.07 0.04 0.11 -0.55 8.46 8.13 1zr9A3 SER 80 HA 0.04 0.21 0.63 -0.75 4.49 4.62 1zr9A3 SER 80 HB2 0.03 -0.10 0.23 -0.04 3.95 4.07 1zr9A3 SER 80 HB3 0.02 0.04 0.06 -0.04 3.93 4.00 1zr9A3 GLN 81 H 0.04 0.34 0.20 -0.55 8.47 8.51 1zr9A3 GLN 81 HA 0.03 0.41 0.47 -0.75 4.36 4.52 1zr9A3 GLN 81 HB2 0.03 0.21 0.18 -0.04 2.15 2.52 1zr9A3 GLN 81 HB3 0.02 -0.04 0.25 -0.04 2.02 2.21 1zr9A3 GLN 81 HG2 0.01 -0.06 0.03 -0.04 2.40 2.33 1zr9A3 GLN 81 HG3 0.00 -0.05 0.09 -0.04 2.39 2.39 1zr9A3 GLN 81 HE21 -0.01 -0.07 -0.01 -0.04 6.97 6.84 1zr9A3 GLN 81 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66 1zr9A3 GLU 82 H 0.03 0.43 0.26 -0.55 8.60 8.76 1zr9A3 GLU 82 HA 0.01 0.09 0.28 -0.75 4.29 3.91 1zr9A3 GLU 82 HB2 0.02 -0.12 -0.04 -0.04 2.09 1.91 1zr9A3 GLU 82 HB3 0.01 0.00 -0.02 -0.04 1.99 1.95 1zr9A3 GLU 82 HG2 0.01 0.02 0.13 -0.04 2.34 2.46 1zr9A3 GLU 82 HG3 0.01 0.15 -0.30 -0.04 2.34 2.17 1zr9A3 GLU 83 H 0.03 0.23 0.14 -0.55 8.60 8.46 1zr9A3 GLU 83 HA 0.02 0.13 0.59 -0.75 4.29 4.27 1zr9A3 GLU 83 HB2 0.04 0.02 0.16 -0.04 2.09 2.27 1zr9A3 GLU 83 HB3 0.03 0.00 0.09 -0.04 1.99 2.07 1zr9A3 GLU 83 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1zr9A3 GLU 83 HG3 0.02 0.00 0.05 -0.04 2.34 2.37 1zr9A3 ALA 84 H 0.05 0.48 0.11 -0.55 8.40 8.49 1zr9A3 ALA 84 HA 0.01 0.16 0.78 -0.75 4.34 4.54 1zr9A3 ALA 84 HB3 0.10 0.01 -0.02 -0.04 1.41 1.46 1zr9A3 GLU 85 H -0.02 0.20 -0.17 -0.55 8.60 8.07 1zr9A3 GLU 85 HA -0.02 0.33 1.00 -0.75 4.29 4.85 1zr9A3 GLU 85 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1zr9A3 GLU 85 HB3 -0.01 0.06 0.08 -0.04 1.99 2.09 1zr9A3 GLU 85 HG2 0.00 0.02 -0.41 -0.04 2.34 1.91 1zr9A3 GLU 85 HG3 0.00 0.02 -0.44 -0.04 2.34 1.88 1zr9A3 ARG 86 H -0.09 0.25 -0.34 -0.55 8.46 7.72 1zr9A3 ARG 86 HA -0.12 0.10 0.24 -0.75 4.34 3.80 1zr9A3 ARG 86 HB2 -0.05 0.06 -0.22 -0.04 1.90 1.66 1zr9A3 ARG 86 HB3 -0.04 0.11 -0.28 -0.04 1.80 1.55 1zr9A3 ARG 86 HG2 -0.04 0.03 -0.16 -0.04 1.67 1.46 1zr9A3 ARG 86 HG3 -0.05 0.03 -0.02 -0.04 1.67 1.59 1zr9A3 ARG 86 HD2 -0.02 -0.03 -0.11 -0.04 3.22 3.01 1zr9A3 ARG 86 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.08 1zr9A3 ALA 87 H -0.05 0.33 -0.80 -0.55 8.40 7.34 1zr9A3 ALA 87 HA -0.03 -0.10 0.35 -0.75 4.34 3.81 1zr9A3 ALA 87 HB3 -0.04 0.05 0.05 -0.04 1.41 1.43 1zr9A3 ALA 88 H -0.02 0.13 0.16 -0.55 8.40 8.12 1zr9A3 ALA 88 HA -0.02 0.25 0.72 -0.75 4.34 4.54 1zr9A3 ALA 88 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1zr9A3 GLY 89 H -0.01 0.02 -0.03 -0.55 8.43 7.86 1zr9A3 GLY 89 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 1zr9A3 GLY 89 HA3 -0.01 0.19 0.52 -0.51 4.01 4.21 1zr9A3 MET 90 H -0.02 -0.01 -0.67 -0.55 8.47 7.23 1zr9A3 MET 90 HA -0.00 0.10 0.51 -0.75 4.52 4.38 1zr9A3 MET 90 HB2 -0.04 -0.02 0.00 -0.04 2.15 2.05 1zr9A3 MET 90 HB3 -0.07 0.02 -0.06 -0.04 2.03 1.89 1zr9A3 MET 90 HG2 -0.07 0.01 -0.09 -0.04 2.63 2.44 1zr9A3 MET 90 HG3 -0.04 0.13 -0.12 -0.04 2.56 2.49 1zr9A3 MET 90 HE3 -0.06 0.01 -0.01 -0.04 2.10 2.00 1zr9A3 GLY 91 H 0.04 0.16 -0.08 -0.55 8.43 8.01 1zr9A3 GLY 91 HA2 0.02 0.10 0.41 -0.51 4.01 4.02 1zr9A3 GLY 91 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 1zr9A3 SER 92 H 0.04 0.18 0.08 -0.55 8.46 8.22 1zr9A3 SER 92 HA 0.05 0.14 0.67 -0.75 4.49 4.60 1zr9A3 SER 92 HB2 0.03 0.02 0.06 -0.04 3.95 4.01 1zr9A3 SER 92 HB3 0.03 0.02 0.09 -0.04 3.93 4.02 1zr9A3 TYR 93 H 0.12 0.42 0.25 -0.55 8.29 8.53 1zr9A3 TYR 93 HA 0.00 0.09 0.75 -0.75 4.56 4.64 1zr9A3 TYR 93 HB2 -0.00 -0.02 -0.32 -0.04 3.06 2.68 1zr9A3 TYR 93 HB3 -0.00 0.08 -0.05 -0.04 2.98 2.97 1zr9A3 TYR 93 HD2 -0.00 0.08 -0.11 -0.04 7.15 7.08 1zr9A3 TYR 93 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 1zr9A3 VAL 94 H -0.54 0.12 0.04 -0.55 8.24 7.31 1zr9A3 VAL 94 HA -0.05 0.28 0.78 -0.75 4.13 4.38 1zr9A3 VAL 94 HB -0.19 0.01 0.08 -0.04 2.12 1.97 1zr9A3 VAL 94 HG13 -0.06 0.01 0.04 -0.04 0.97 0.92 1zr9A3 VAL 94 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.73