============================================================================= 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 1 1.000 7.019 3.036 -1.929 -99.200 -91.000 HIS 5 0.900 3.699 12.705 -3.953 -99.200 -91.000 TYR 16 0.840 2.815 -7.768 -7.299 -99.200 -91.000 PHE 24 1.000 -3.491 -5.759 -1.947 -99.200 -91.000 PHE 25 1.000 -6.310 -6.077 4.490 -99.200 -91.000 TYR 26 0.840 -6.991 -0.105 -1.824 -99.200 -91.000 HIS 44 0.900 -4.542 12.887 -1.613 -99.200 -91.000 TYR 50 0.840 6.560 3.803 7.300 -99.200 -91.000 TYR 55 0.840 -1.757 1.509 4.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA8 PHE 1 HA 0.00 -0.03 0.15 -0.75 4.62 3.99 2jzqA8 PHE 1 HB2 0.00 -0.05 0.04 -0.04 3.15 3.11 2jzqA8 PHE 1 HB3 -0.00 -0.01 0.03 -0.04 3.06 3.04 2jzqA8 PHE 1 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.16 2jzqA8 PHE 1 HE2 -0.03 -0.09 -0.06 -0.04 7.38 7.16 2jzqA8 PHE 1 HZ -0.05 -0.17 -0.53 -0.04 7.32 6.53 2jzqA8 VAL 2 H 0.10 0.06 0.00 -0.55 8.24 7.85 2jzqA8 VAL 2 HA -0.29 0.19 0.83 -0.75 4.13 4.11 2jzqA8 VAL 2 HB -0.03 0.02 0.03 -0.04 2.12 2.10 2jzqA8 VAL 2 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 2jzqA8 VAL 2 HG23 -0.05 0.04 0.10 -0.04 0.95 1.00 2jzqA8 ASN 3 H -0.05 0.11 0.11 -0.55 8.53 8.15 2jzqA8 ASN 3 HA -0.00 0.20 0.60 -0.75 4.76 4.80 2jzqA8 ASN 3 HB2 0.01 -0.02 0.23 -0.04 2.88 3.06 2jzqA8 ASN 3 HB3 0.02 0.04 0.06 -0.04 2.79 2.87 2jzqA8 ASN 3 HD21 0.02 0.03 -0.05 -0.04 7.03 6.99 2jzqA8 ASN 3 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 2jzqA8 GLN 4 H 0.32 0.34 0.33 -0.55 8.47 8.92 2jzqA8 GLN 4 HA 0.15 0.21 0.85 -0.75 4.36 4.82 2jzqA8 GLN 4 HB2 0.14 -0.02 0.07 -0.04 2.15 2.31 2jzqA8 GLN 4 HB3 0.24 -0.07 -0.28 -0.04 2.02 1.88 2jzqA8 GLN 4 HG2 0.44 0.03 -0.10 -0.04 2.40 2.74 2jzqA8 GLN 4 HG3 0.02 0.06 -0.53 -0.04 2.39 1.90 2jzqA8 GLN 4 HE21 0.09 -0.01 -0.05 -0.04 6.97 6.96 2jzqA8 GLN 4 HE22 0.12 0.03 -0.06 -0.04 7.69 7.74 2jzqA8 HIS 5 H 0.22 0.09 0.13 -0.55 8.41 8.31 2jzqA8 HIS 5 HA 0.04 0.43 0.92 -0.75 4.63 5.27 2jzqA8 HIS 5 HB2 0.01 -0.19 0.22 -0.04 3.26 3.25 2jzqA8 HIS 5 HB3 -0.01 0.11 0.06 -0.04 3.20 3.31 2jzqA8 HIS 5 HD2 0.04 -0.16 -0.04 -0.04 6.97 6.76 2jzqA8 HIS 5 HE1 0.04 0.10 0.19 -0.04 7.75 8.04 2jzqA8 LEU 6 H -0.01 0.26 0.14 -0.55 8.37 8.22 2jzqA8 LEU 6 HA -0.07 0.11 0.77 -0.75 4.35 4.42 2jzqA8 LEU 6 HB2 -0.19 0.04 -0.14 -0.04 1.64 1.31 2jzqA8 LEU 6 HB3 -0.14 -0.11 -0.32 -0.04 1.64 1.03 2jzqA8 LEU 6 HG -0.21 -0.28 -0.57 -0.04 1.64 0.54 2jzqA8 LEU 6 HD13 -0.21 0.01 -0.26 -0.04 0.93 0.43 2jzqA8 LEU 6 HD23 -0.75 0.01 -0.15 -0.04 0.89 -0.04 2jzqA8 CYS 7 H -0.04 0.11 -0.04 -0.55 8.50 7.98 2jzqA8 CYS 7 HA 0.01 0.18 0.79 -0.75 4.58 4.79 2jzqA8 CYS 7 HB2 -0.02 0.19 -0.20 -0.04 2.97 2.90 2jzqA8 CYS 7 HB3 -0.02 -0.07 0.09 -0.04 2.97 2.93 2jzqA8 GLY 8 H 0.06 0.22 -0.02 -0.55 8.43 8.15 2jzqA8 GLY 8 HA2 0.20 0.06 0.32 -0.51 4.01 4.08 2jzqA8 GLY 8 HA3 0.11 0.10 0.33 -0.51 4.01 4.04 2jzqA8 SER 9 H 0.02 0.19 0.32 -0.55 8.46 8.44 2jzqA8 SER 9 HA -0.03 0.05 0.39 -0.75 4.49 4.15 2jzqA8 SER 9 HB2 -0.03 0.07 0.27 -0.04 3.95 4.22 2jzqA8 SER 9 HB3 -0.04 0.04 0.06 -0.04 3.93 3.95 2jzqA8 ASP 10 H -0.06 0.29 -0.06 -0.55 8.40 8.02 2jzqA8 ASP 10 HA -0.11 0.11 0.43 -0.75 4.63 4.31 2jzqA8 ASP 10 HB2 -0.09 -0.16 0.10 -0.04 2.71 2.52 2jzqA8 ASP 10 HB3 -0.16 0.05 0.02 -0.04 2.70 2.57 2jzqA8 LEU 11 H -0.08 0.09 -1.19 -0.55 8.37 6.64 2jzqA8 LEU 11 HA -0.16 0.03 0.24 -0.75 4.35 3.71 2jzqA8 LEU 11 HB2 -0.02 -0.18 -0.18 -0.04 1.64 1.22 2jzqA8 LEU 11 HB3 -0.12 0.07 -0.11 -0.04 1.64 1.43 2jzqA8 LEU 11 HG -0.09 0.02 -0.13 -0.04 1.64 1.40 2jzqA8 LEU 11 HD13 -0.01 -0.05 -0.39 -0.04 0.93 0.45 2jzqA8 LEU 11 HD23 -0.08 -0.00 -0.14 -0.04 0.89 0.64 2jzqA8 VAL 12 H -0.14 0.89 -0.06 -0.55 8.24 8.39 2jzqA8 VAL 12 HA -0.45 0.02 0.34 -0.75 4.13 3.28 2jzqA8 VAL 12 HB -0.24 0.01 -0.03 -0.04 2.12 1.81 2jzqA8 VAL 12 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.75 2jzqA8 VAL 12 HG23 -0.10 0.05 0.03 -0.04 0.95 0.89 2jzqA8 GLU 13 H -0.15 0.30 -0.53 -0.55 8.60 7.67 2jzqA8 GLU 13 HA -0.05 0.08 0.43 -0.75 4.29 3.99 2jzqA8 GLU 13 HB2 -0.11 0.05 0.10 -0.04 2.09 2.09 2jzqA8 GLU 13 HB3 -0.11 0.04 0.11 -0.04 1.99 1.99 2jzqA8 GLU 13 HG2 0.02 0.02 -0.08 -0.04 2.34 2.25 2jzqA8 GLU 13 HG3 -0.12 0.00 0.00 -0.04 2.34 2.18 2jzqA8 ALA 14 H -0.18 0.78 0.01 -0.55 8.40 8.46 2jzqA8 ALA 14 HA -0.08 0.07 0.37 -0.75 4.34 3.95 2jzqA8 ALA 14 HB3 -0.41 0.01 0.04 -0.04 1.41 1.01 2jzqA8 LEU 15 H -0.17 0.79 -0.17 -0.55 8.37 8.27 2jzqA8 LEU 15 HA -0.07 0.03 0.34 -0.75 4.35 3.90 2jzqA8 LEU 15 HB2 -0.33 0.25 0.12 -0.04 1.64 1.65 2jzqA8 LEU 15 HB3 -0.51 -0.04 -0.11 -0.04 1.64 0.94 2jzqA8 LEU 15 HG -0.01 -0.10 -0.01 -0.04 1.64 1.48 2jzqA8 LEU 15 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.67 2jzqA8 LEU 15 HD23 0.12 0.07 -0.10 -0.04 0.89 0.94 2jzqA8 TYR 16 H -0.18 0.41 -0.58 -0.55 8.29 7.39 2jzqA8 TYR 16 HA -0.33 -0.15 0.40 -0.75 4.56 3.73 2jzqA8 TYR 16 HB2 -0.32 -0.08 0.14 -0.04 3.06 2.76 2jzqA8 TYR 16 HB3 -0.22 0.02 0.40 -0.04 2.98 3.14 2jzqA8 TYR 16 HD2 -0.11 0.02 -0.02 -0.04 7.15 7.01 2jzqA8 TYR 16 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.74 2jzqA8 LEU 17 H -0.08 0.27 -0.90 -0.55 8.37 7.10 2jzqA8 LEU 17 HA -0.28 0.07 0.58 -0.75 4.35 3.96 2jzqA8 LEU 17 HB2 -0.01 0.11 0.25 -0.04 1.64 1.96 2jzqA8 LEU 17 HB3 0.00 -0.03 0.08 -0.04 1.64 1.64 2jzqA8 LEU 17 HG -0.02 -0.02 -0.01 -0.04 1.64 1.56 2jzqA8 LEU 17 HD13 0.00 -0.02 -0.11 -0.04 0.93 0.77 2jzqA8 LEU 17 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2jzqA8 VAL 18 H -0.03 0.64 0.17 -0.55 8.24 8.48 2jzqA8 VAL 18 HA -0.01 -0.01 0.31 -0.75 4.13 3.67 2jzqA8 VAL 18 HB 0.01 0.05 -0.17 -0.04 2.12 1.97 2jzqA8 VAL 18 HG13 0.03 -0.04 0.03 -0.04 0.97 0.95 2jzqA8 VAL 18 HG23 0.02 -0.03 0.01 -0.04 0.95 0.91 2jzqA8 CYS 19 H -0.10 0.42 -0.66 -0.55 8.50 7.62 2jzqA8 CYS 19 HA 0.00 0.11 0.67 -0.75 4.58 4.62 2jzqA8 CYS 19 HB2 -0.04 0.44 0.10 -0.04 2.97 3.43 2jzqA8 CYS 19 HB3 0.01 -0.22 0.06 -0.04 2.97 2.78 2jzqA8 GLY 20 H -0.23 0.18 0.00 -0.55 8.43 7.84 2jzqA8 GLY 20 HA2 -0.35 -0.02 0.40 -0.51 4.01 3.54 2jzqA8 GLY 20 HA3 -0.27 0.11 0.39 -0.51 4.01 3.74 2jzqA8 GLU 21 H -0.02 -0.24 -0.77 -0.55 8.60 7.02 2jzqA8 GLU 21 HA 0.01 -0.02 0.33 -0.75 4.29 3.86 2jzqA8 GLU 21 HB2 -0.03 0.18 -0.42 -0.04 2.09 1.79 2jzqA8 GLU 21 HB3 -0.00 -0.06 -0.05 -0.04 1.99 1.84 2jzqA8 GLU 21 HG2 0.00 -0.14 0.19 -0.04 2.34 2.35 2jzqA8 GLU 21 HG3 -0.02 0.21 0.32 -0.04 2.34 2.81 2jzqA8 ARG 22 H 0.01 0.37 0.00 -0.55 8.46 8.30 2jzqA8 ARG 22 HA 0.04 0.12 0.46 -0.75 4.34 4.20 2jzqA8 ARG 22 HB2 0.06 -0.12 0.07 -0.04 1.90 1.87 2jzqA8 ARG 22 HB3 0.07 0.13 0.09 -0.04 1.80 2.06 2jzqA8 ARG 22 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 2jzqA8 ARG 22 HG3 0.02 0.16 0.13 -0.04 1.67 1.94 2jzqA8 ARG 22 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 2jzqA8 ARG 22 HD3 0.04 0.00 0.03 -0.04 3.22 3.25 2jzqA8 GLY 23 H 0.08 -0.19 -0.70 -0.55 8.43 7.07 2jzqA8 GLY 23 HA2 0.16 -0.07 0.30 -0.51 4.01 3.89 2jzqA8 GLY 23 HA3 0.11 0.13 0.38 -0.51 4.01 4.11 2jzqA8 PHE 24 H 0.46 -0.01 0.03 -0.55 8.34 8.27 2jzqA8 PHE 24 HA 0.16 0.05 0.62 -0.75 4.62 4.70 2jzqA8 PHE 24 HB2 -0.06 0.09 0.03 -0.04 3.15 3.17 2jzqA8 PHE 24 HB3 0.00 -0.05 -0.01 -0.04 3.06 2.96 2jzqA8 PHE 24 HD2 -0.09 0.01 -0.11 -0.04 7.28 7.05 2jzqA8 PHE 24 HE2 -0.25 -0.03 -0.17 -0.04 7.38 6.89 2jzqA8 PHE 24 HZ -0.14 -0.03 -0.12 -0.04 7.32 6.98 2jzqA8 PHE 25 H -0.65 0.39 0.18 -0.55 8.34 7.71 2jzqA8 PHE 25 HA -1.04 0.04 0.47 -0.75 4.62 3.33 2jzqA8 PHE 25 HB2 -0.20 -0.02 -0.05 -0.04 3.15 2.84 2jzqA8 PHE 25 HB3 -0.23 0.15 -0.29 -0.04 3.06 2.65 2jzqA8 PHE 25 HD2 -0.05 0.03 -0.54 -0.04 7.28 6.68 2jzqA8 PHE 25 HE2 0.03 0.05 -0.41 -0.04 7.38 7.01 2jzqA8 PHE 25 HZ 0.05 0.02 -0.09 -0.04 7.32 7.26 2jzqA8 TYR 26 H -0.08 0.16 0.07 -0.55 8.29 7.89 2jzqA8 TYR 26 HA -0.21 0.07 0.75 -0.75 4.56 4.41 2jzqA8 TYR 26 HB2 -0.07 -0.03 0.13 -0.04 3.06 3.05 2jzqA8 TYR 26 HB3 -0.03 0.09 0.05 -0.04 2.98 3.06 2jzqA8 TYR 26 HD2 -0.04 0.04 0.04 -0.04 7.15 7.15 2jzqA8 TYR 26 HE2 -0.05 -0.05 -0.02 -0.04 6.85 6.68 2jzqA8 THR 27 H 0.01 0.12 0.12 -0.55 8.28 7.98 2jzqA8 THR 27 HA 0.35 0.14 0.39 -0.75 4.39 4.52 2jzqA8 THR 27 HB 0.27 0.15 0.08 -0.04 4.32 4.77 2jzqA8 THR 27 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.19 2jzqA8 ASP 28 H 0.11 0.13 0.07 -0.55 8.40 8.17 2jzqA8 ASP 28 HA 0.03 0.07 0.29 -0.75 4.63 4.26 2jzqA8 ASP 28 HB2 -0.02 -0.10 -0.50 -0.04 2.71 2.05 2jzqA8 ASP 28 HB3 -0.01 -0.03 -0.03 -0.04 2.70 2.59 2jzqA8 PRO 29 HA -0.02 0.11 0.36 -0.51 4.44 4.38 2jzqA8 PRO 29 HB2 0.01 0.02 0.18 -0.04 2.28 2.44 2jzqA8 PRO 29 HB3 0.03 0.09 0.04 -0.04 2.02 2.14 2jzqA8 PRO 29 HG2 0.02 0.03 0.06 -0.04 2.03 2.09 2jzqA8 PRO 29 HG3 0.04 0.05 0.01 -0.04 2.03 2.10 2jzqA8 PRO 29 HD2 0.03 0.08 0.04 -0.04 3.68 3.79 2jzqA8 PRO 29 HD3 0.08 -0.00 -0.15 -0.04 3.65 3.53 2jzqA8 THR 30 H -0.05 0.38 0.04 -0.55 8.28 8.11 2jzqA8 THR 30 HA -0.02 0.20 0.84 -0.75 4.39 4.65 2jzqA8 THR 30 HB -0.02 0.05 0.02 -0.04 4.32 4.33 2jzqA8 THR 30 HG23 -0.01 -0.01 -0.24 -0.04 1.22 0.93 2jzqA8 GLY 31 H -0.04 0.20 0.16 -0.55 8.43 8.20 2jzqA8 GLY 31 HA2 -0.06 -0.05 0.32 -0.51 4.01 3.71 2jzqA8 GLY 31 HA3 -0.03 0.19 0.60 -0.51 4.01 4.25 2jzqA8 GLY 32 H -0.04 0.11 0.12 -0.55 8.43 8.08 2jzqA8 GLY 32 HA2 -0.02 0.00 0.36 -0.51 4.01 3.85 2jzqA8 GLY 32 HA3 -0.02 0.14 0.43 -0.51 4.01 4.05 2jzqA8 GLY 33 H -0.03 0.04 0.03 -0.55 8.43 7.92 2jzqA8 GLY 33 HA2 -0.04 -0.08 0.25 -0.51 4.01 3.63 2jzqA8 GLY 33 HA3 -0.02 0.08 0.31 -0.51 4.01 3.87 2jzqA8 PRO 34 HA -0.03 0.25 0.48 -0.51 4.44 4.63 2jzqA8 PRO 34 HB2 -0.06 0.35 0.16 -0.04 2.28 2.69 2jzqA8 PRO 34 HB3 -0.05 -0.07 0.13 -0.04 2.02 1.99 2jzqA8 PRO 34 HG2 -0.17 0.13 0.11 -0.04 2.03 2.06 2jzqA8 PRO 34 HG3 -0.10 -0.04 0.01 -0.04 2.03 1.86 2jzqA8 PRO 34 HD2 -0.13 0.02 0.05 -0.04 3.68 3.58 2jzqA8 PRO 34 HD3 -0.07 -0.06 -0.51 -0.04 3.65 2.97 2jzqA8 ARG 35 H -0.13 0.16 -0.05 -0.55 8.46 7.89 2jzqA8 ARG 35 HA -0.04 0.25 0.64 -0.75 4.34 4.44 2jzqA8 ARG 35 HB2 -0.13 -0.12 0.04 -0.04 1.90 1.65 2jzqA8 ARG 35 HB3 -0.10 0.02 0.12 -0.04 1.80 1.80 2jzqA8 ARG 35 HG2 -0.03 0.02 -0.39 -0.04 1.67 1.23 2jzqA8 ARG 35 HG3 -0.13 -0.02 -0.14 -0.04 1.67 1.34 2jzqA8 ARG 35 HD2 -0.80 -0.16 -0.02 -0.04 3.22 2.21 2jzqA8 ARG 35 HD3 -0.47 0.08 -0.11 -0.04 3.22 2.68 2jzqA8 ARG 36 H -0.05 0.35 -1.23 -0.55 8.46 6.97 2jzqA8 ARG 36 HA -0.02 -0.14 0.16 -0.75 4.34 3.58 2jzqA8 ARG 36 HB2 -0.05 0.01 -0.05 -0.04 1.90 1.78 2jzqA8 ARG 36 HB3 -0.04 0.03 0.05 -0.04 1.80 1.80 2jzqA8 ARG 36 HG2 -0.03 0.30 0.10 -0.04 1.67 2.00 2jzqA8 ARG 36 HG3 -0.02 -0.11 -0.16 -0.04 1.67 1.34 2jzqA8 ARG 36 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.06 2jzqA8 ARG 36 HD3 -0.01 -0.06 -0.33 -0.04 3.22 2.78 2jzqA8 GLY 37 H -0.01 0.12 -0.87 -0.55 8.43 7.12 2jzqA8 GLY 37 HA2 0.06 0.07 0.29 -0.51 4.01 3.93 2jzqA8 GLY 37 HA3 0.12 0.06 0.27 -0.51 4.01 3.96 2jzqA8 ILE 38 H -0.18 0.71 -0.13 -0.55 8.25 8.10 2jzqA8 ILE 38 HA -0.04 0.10 0.73 -0.75 4.18 4.22 2jzqA8 ILE 38 HB -0.21 -0.08 0.02 -0.04 1.89 1.57 2jzqA8 ILE 38 HG12 -3.36 0.08 0.00 -0.04 1.49 -1.83 2jzqA8 ILE 38 HG13 -1.00 -0.06 0.08 -0.04 1.21 0.19 2jzqA8 ILE 38 HG23 -0.20 0.01 -0.06 -0.04 0.93 0.64 2jzqA8 ILE 38 HD13 -0.30 -0.01 0.08 -0.04 0.88 0.61 2jzqA8 VAL 39 H -0.08 0.34 -0.06 -0.55 8.24 7.89 2jzqA8 VAL 39 HA 0.04 -0.04 0.33 -0.75 4.13 3.71 2jzqA8 VAL 39 HB -0.04 -0.09 -0.32 -0.04 2.12 1.64 2jzqA8 VAL 39 HG13 0.03 0.02 -0.06 -0.04 0.97 0.91 2jzqA8 VAL 39 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.84 2jzqA8 GLU 40 H 0.01 0.53 -0.29 -0.55 8.60 8.30 2jzqA8 GLU 40 HA 0.12 0.12 0.77 -0.75 4.29 4.55 2jzqA8 GLU 40 HB2 -0.11 -0.10 0.03 -0.04 2.09 1.87 2jzqA8 GLU 40 HB3 -0.05 0.21 -0.05 -0.04 1.99 2.05 2jzqA8 GLU 40 HG2 -0.14 0.03 -0.14 -0.04 2.34 2.05 2jzqA8 GLU 40 HG3 -0.60 -0.02 0.16 -0.04 2.34 1.84 2jzqA8 GLN 41 H 0.05 0.21 -0.48 -0.55 8.47 7.70 2jzqA8 GLN 41 HA 0.06 0.10 0.70 -0.75 4.36 4.47 2jzqA8 GLN 41 HB2 0.06 0.09 0.20 -0.04 2.15 2.46 2jzqA8 GLN 41 HB3 0.06 -0.02 0.41 -0.04 2.02 2.43 2jzqA8 GLN 41 HG2 0.07 -0.15 0.05 -0.04 2.40 2.33 2jzqA8 GLN 41 HG3 0.04 -0.02 -0.22 -0.04 2.39 2.15 2jzqA8 GLN 41 HE21 0.04 -0.13 0.11 -0.04 6.97 6.94 2jzqA8 GLN 41 HE22 0.05 -0.04 0.07 -0.04 7.69 7.73 2jzqA8 CYS 42 H 0.05 0.16 0.06 -0.55 8.50 8.22 2jzqA8 CYS 42 HA -0.02 -0.01 0.09 -0.75 4.58 3.89 2jzqA8 CYS 42 HB2 0.02 -0.03 0.07 -0.04 2.97 2.99 2jzqA8 CYS 42 HB3 -0.02 0.14 0.00 -0.04 2.97 3.05 2jzqA8 CYS 43 H 0.08 -0.01 -0.78 -0.55 8.50 7.25 2jzqA8 CYS 43 HA 0.02 -0.10 0.01 -0.75 4.58 3.76 2jzqA8 CYS 43 HB2 0.05 -0.22 0.18 -0.04 2.97 2.94 2jzqA8 CYS 43 HB3 0.20 0.09 0.09 -0.04 2.97 3.31 2jzqA8 HIS 44 H 0.36 0.09 -0.33 -0.55 8.41 7.98 2jzqA8 HIS 44 HA 0.11 0.02 0.60 -0.75 4.63 4.60 2jzqA8 HIS 44 HB2 0.05 0.21 0.23 -0.04 3.26 3.71 2jzqA8 HIS 44 HB3 0.06 -0.09 0.07 -0.04 3.20 3.20 2jzqA8 HIS 44 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 2jzqA8 HIS 44 HE1 0.00 -0.08 0.01 -0.04 7.75 7.64 2jzqA8 SER 45 H 0.15 0.47 0.05 -0.55 8.46 8.58 2jzqA8 SER 45 HA 0.09 0.14 0.78 -0.75 4.49 4.75 2jzqA8 SER 45 HB2 0.07 -0.02 0.04 -0.04 3.95 4.01 2jzqA8 SER 45 HB3 0.02 -0.05 0.16 -0.04 3.93 4.03 2jzqA8 ILE 46 H -0.06 0.15 0.06 -0.55 8.25 7.84 2jzqA8 ILE 46 HA -0.15 0.29 0.74 -0.75 4.18 4.31 2jzqA8 ILE 46 HB -0.08 -0.10 -0.15 -0.04 1.89 1.51 2jzqA8 ILE 46 HG12 -0.08 -0.06 -0.58 -0.04 1.49 0.72 2jzqA8 ILE 46 HG13 -0.57 0.27 -0.74 -0.04 1.21 0.13 2jzqA8 ILE 46 HG23 0.06 -0.03 0.03 -0.04 0.93 0.94 2jzqA8 ILE 46 HD13 -0.45 0.01 -0.41 -0.04 0.88 -0.01 2jzqA8 CYS 47 H 0.15 0.36 0.28 -0.55 8.50 8.74 2jzqA8 CYS 47 HA 0.04 0.18 0.71 -0.75 4.58 4.75 2jzqA8 CYS 47 HB2 0.01 -0.10 0.20 -0.04 2.97 3.04 2jzqA8 CYS 47 HB3 0.07 -0.01 -0.09 -0.04 2.97 2.90 2jzqA8 SER 48 H -0.23 0.13 0.22 -0.55 8.46 8.04 2jzqA8 SER 48 HA -0.60 0.33 0.61 -0.75 4.49 4.07 2jzqA8 SER 48 HB2 0.07 -0.07 -0.05 -0.04 3.95 3.87 2jzqA8 SER 48 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 2jzqA8 LEU 49 H -0.30 0.43 0.15 -0.55 8.37 8.10 2jzqA8 LEU 49 HA 0.10 0.04 0.31 -0.75 4.35 4.04 2jzqA8 LEU 49 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 2jzqA8 LEU 49 HB3 0.02 0.07 0.02 -0.04 1.64 1.70 2jzqA8 LEU 49 HG 0.04 0.06 0.05 -0.04 1.64 1.75 2jzqA8 LEU 49 HD13 0.29 -0.02 0.03 -0.04 0.93 1.19 2jzqA8 LEU 49 HD23 -0.20 -0.01 0.15 -0.04 0.89 0.80 2jzqA8 TYR 50 H 0.04 0.06 -0.52 -0.55 8.29 7.32 2jzqA8 TYR 50 HA -0.03 0.13 0.40 -0.75 4.56 4.30 2jzqA8 TYR 50 HB2 -0.04 0.07 0.05 -0.04 3.06 3.10 2jzqA8 TYR 50 HB3 -0.05 0.00 0.07 -0.04 2.98 2.96 2jzqA8 TYR 50 HD2 -0.06 0.02 -0.23 -0.04 7.15 6.84 2jzqA8 TYR 50 HE2 -0.03 0.04 -0.05 -0.04 6.85 6.77 2jzqA8 GLN 51 H -1.31 0.21 -0.03 -0.55 8.47 6.79 2jzqA8 GLN 51 HA -0.43 0.12 0.52 -0.75 4.36 3.82 2jzqA8 GLN 51 HB2 -0.84 0.05 0.15 -0.04 2.15 1.47 2jzqA8 GLN 51 HB3 -0.68 -0.24 0.30 -0.04 2.02 1.36 2jzqA8 GLN 51 HG2 0.10 -0.08 -0.08 -0.04 2.40 2.30 2jzqA8 GLN 51 HG3 -0.11 0.01 -0.15 -0.04 2.39 2.11 2jzqA8 GLN 51 HE21 -0.02 -0.13 0.16 -0.04 6.97 6.94 2jzqA8 GLN 51 HE22 0.09 0.09 0.10 -0.04 7.69 7.92 2jzqA8 LEU 52 H -0.14 0.56 -0.10 -0.55 8.37 8.15 2jzqA8 LEU 52 HA 0.31 0.04 0.45 -0.75 4.35 4.40 2jzqA8 LEU 52 HB2 0.10 0.04 -0.09 -0.04 1.64 1.64 2jzqA8 LEU 52 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.61 2jzqA8 LEU 52 HG 0.18 -0.05 -0.13 -0.04 1.64 1.59 2jzqA8 LEU 52 HD13 0.31 -0.03 -0.39 -0.04 0.93 0.79 2jzqA8 LEU 52 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2jzqA8 GLU 53 H -0.08 0.37 -0.54 -0.55 8.60 7.81 2jzqA8 GLU 53 HA 0.01 0.04 0.46 -0.75 4.29 4.05 2jzqA8 GLU 53 HB2 0.01 0.05 0.08 -0.04 2.09 2.20 2jzqA8 GLU 53 HB3 0.01 0.10 0.14 -0.04 1.99 2.19 2jzqA8 GLU 53 HG2 0.02 -0.02 0.07 -0.04 2.34 2.36 2jzqA8 GLU 53 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2jzqA8 ASN 54 H -0.18 0.27 -0.38 -0.55 8.53 7.70 2jzqA8 ASN 54 HA -0.04 0.15 0.64 -0.75 4.76 4.76 2jzqA8 ASN 54 HB2 -0.37 0.08 0.12 -0.04 2.88 2.68 2jzqA8 ASN 54 HB3 -0.15 -0.04 0.11 -0.04 2.79 2.67 2jzqA8 ASN 54 HD21 -0.05 -0.05 0.04 -0.04 7.03 6.93 2jzqA8 ASN 54 HD22 0.03 -0.05 0.01 -0.04 7.74 7.69 2jzqA8 TYR 55 H -0.11 0.14 -0.51 -0.55 8.29 7.26 2jzqA8 TYR 55 HA -0.09 0.08 0.63 -0.75 4.56 4.42 2jzqA8 TYR 55 HB2 -0.05 0.07 0.12 -0.04 3.06 3.16 2jzqA8 TYR 55 HB3 -0.10 -0.08 0.14 -0.04 2.98 2.90 2jzqA8 TYR 55 HD2 -0.04 -0.02 -0.04 -0.04 7.15 7.01 2jzqA8 TYR 55 HE2 -0.01 -0.05 -0.10 -0.04 6.85 6.65 2jzqA8 CYS 56 H 0.05 0.11 -0.69 -0.55 8.50 7.42 2jzqA8 CYS 56 HA 0.09 -0.07 0.62 -0.75 4.58 4.46 2jzqA8 CYS 56 HB2 0.08 0.19 -0.01 -0.04 2.97 3.19 2jzqA8 CYS 56 HB3 0.13 0.01 -0.04 -0.04 2.97 3.03 2jzqA8 ASN 57 H 0.24 0.21 -0.11 -0.55 8.53 8.33 2jzqA8 ASN 57 HA 0.35 0.17 0.64 -0.75 4.76 5.16 2jzqA8 ASN 57 HB2 0.27 -0.10 0.01 -0.04 2.88 3.01 2jzqA8 ASN 57 HB3 0.15 0.44 0.29 -0.04 2.79 3.63 2jzqA8 ASN 57 HD21 -0.30 -0.01 -0.02 -0.04 7.03 6.66 2jzqA8 ASN 57 HD22 -0.12 -0.07 0.01 -0.04 7.74 7.52