============================================================================= 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 7.128 2.899 -1.479 -99.200 -91.000 HIS 5 0.900 3.623 12.855 -3.995 -99.200 -91.000 TYR 16 0.840 2.878 -7.785 -7.150 -99.200 -91.000 PHE 24 1.000 -3.840 -5.607 -1.675 -99.200 -91.000 PHE 25 1.000 -6.283 -4.825 4.561 -99.200 -91.000 TYR 26 0.840 -7.014 0.056 -2.149 -99.200 -91.000 HIS 44 0.900 -4.317 13.101 -2.381 -99.200 -91.000 TYR 50 0.840 7.489 2.838 7.578 -99.200 -91.000 TYR 55 0.840 -1.666 1.491 5.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA16 PHE 1 HA 0.01 -0.02 0.15 -0.75 4.62 4.01 2jzqA16 PHE 1 HB2 0.01 -0.01 0.06 -0.04 3.15 3.17 2jzqA16 PHE 1 HB3 0.00 -0.01 0.04 -0.04 3.06 3.05 2jzqA16 PHE 1 HD2 0.00 0.19 -0.25 -0.04 7.28 7.18 2jzqA16 PHE 1 HE2 -0.02 0.19 -0.26 -0.04 7.38 7.25 2jzqA16 PHE 1 HZ -0.05 -0.08 -0.45 -0.04 7.32 6.70 2jzqA16 VAL 2 H 0.32 0.10 0.03 -0.55 8.24 8.15 2jzqA16 VAL 2 HA 0.13 0.19 0.92 -0.75 4.13 4.62 2jzqA16 VAL 2 HB 0.09 -0.13 0.18 -0.04 2.12 2.22 2jzqA16 VAL 2 HG13 0.04 0.05 -0.12 -0.04 0.97 0.90 2jzqA16 VAL 2 HG23 0.10 0.01 -0.09 -0.04 0.95 0.94 2jzqA16 ASN 3 H 0.12 0.09 0.13 -0.55 8.53 8.32 2jzqA16 ASN 3 HA 0.12 0.09 0.40 -0.75 4.76 4.62 2jzqA16 ASN 3 HB2 0.07 -0.05 0.20 -0.04 2.88 3.06 2jzqA16 ASN 3 HB3 0.07 0.04 0.11 -0.04 2.79 2.96 2jzqA16 ASN 3 HD21 0.05 -0.01 -0.01 -0.04 7.03 7.03 2jzqA16 ASN 3 HD22 0.05 0.00 0.01 -0.04 7.74 7.76 2jzqA16 GLN 4 H 0.04 0.17 0.42 -0.55 8.47 8.56 2jzqA16 GLN 4 HA 0.08 0.15 0.80 -0.75 4.36 4.63 2jzqA16 GLN 4 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 2jzqA16 GLN 4 HB3 0.02 0.08 -0.21 -0.04 2.02 1.87 2jzqA16 GLN 4 HG2 -0.17 0.11 -0.52 -0.04 2.40 1.77 2jzqA16 GLN 4 HG3 -0.21 -0.06 -0.11 -0.04 2.39 1.96 2jzqA16 GLN 4 HE21 -1.08 -0.01 -0.12 -0.04 6.97 5.72 2jzqA16 GLN 4 HE22 -4.10 -0.08 -0.15 -0.04 7.69 3.32 2jzqA16 HIS 5 H 0.14 0.08 0.16 -0.55 8.41 8.25 2jzqA16 HIS 5 HA -0.07 0.48 0.88 -0.75 4.63 5.16 2jzqA16 HIS 5 HB2 -0.06 -0.20 0.25 -0.04 3.26 3.21 2jzqA16 HIS 5 HB3 -0.07 0.11 0.12 -0.04 3.20 3.31 2jzqA16 HIS 5 HD2 -0.02 -0.19 -0.07 -0.04 6.97 6.64 2jzqA16 HIS 5 HE1 0.00 -0.02 0.17 -0.04 7.75 7.86 2jzqA16 LEU 6 H -0.13 0.37 0.12 -0.55 8.37 8.18 2jzqA16 LEU 6 HA -0.11 0.08 0.83 -0.75 4.35 4.40 2jzqA16 LEU 6 HB2 -0.33 0.03 -0.10 -0.04 1.64 1.20 2jzqA16 LEU 6 HB3 -0.14 -0.06 -0.25 -0.04 1.64 1.15 2jzqA16 LEU 6 HG -0.14 -0.21 -0.45 -0.04 1.64 0.81 2jzqA16 LEU 6 HD13 -0.27 0.00 -0.21 -0.04 0.93 0.41 2jzqA16 LEU 6 HD23 -0.48 -0.01 -0.09 -0.04 0.89 0.26 2jzqA16 CYS 7 H -0.04 0.07 0.07 -0.55 8.50 8.06 2jzqA16 CYS 7 HA 0.01 0.31 0.82 -0.75 4.58 4.96 2jzqA16 CYS 7 HB2 -0.01 -0.10 0.05 -0.04 2.97 2.87 2jzqA16 CYS 7 HB3 0.01 -0.04 0.10 -0.04 2.97 3.00 2jzqA16 GLY 8 H 0.08 0.22 0.10 -0.55 8.43 8.28 2jzqA16 GLY 8 HA2 0.28 0.08 0.29 -0.51 4.01 4.15 2jzqA16 GLY 8 HA3 0.13 0.08 0.31 -0.51 4.01 4.02 2jzqA16 SER 9 H 0.02 0.03 -0.52 -0.55 8.46 7.43 2jzqA16 SER 9 HA -0.01 0.11 0.44 -0.75 4.49 4.28 2jzqA16 SER 9 HB2 -0.01 -0.10 0.15 -0.04 3.95 3.94 2jzqA16 SER 9 HB3 -0.02 0.08 0.04 -0.04 3.93 3.99 2jzqA16 ASP 10 H -0.02 0.08 0.08 -0.55 8.40 8.00 2jzqA16 ASP 10 HA -0.02 0.08 0.45 -0.75 4.63 4.38 2jzqA16 ASP 10 HB2 -0.06 -0.15 0.20 -0.04 2.71 2.66 2jzqA16 ASP 10 HB3 -0.09 0.04 0.10 -0.04 2.70 2.71 2jzqA16 LEU 11 H 0.01 0.61 -0.88 -0.55 8.37 7.56 2jzqA16 LEU 11 HA -0.02 0.03 0.29 -0.75 4.35 3.90 2jzqA16 LEU 11 HB2 0.07 -0.04 -0.72 -0.04 1.64 0.92 2jzqA16 LEU 11 HB3 0.13 0.05 -0.18 -0.04 1.64 1.61 2jzqA16 LEU 11 HG -0.04 -0.03 -0.14 -0.04 1.64 1.40 2jzqA16 LEU 11 HD13 -0.03 -0.04 -0.45 -0.04 0.93 0.37 2jzqA16 LEU 11 HD23 -0.18 0.00 -0.17 -0.04 0.89 0.50 2jzqA16 VAL 12 H 0.05 0.69 -0.00 -0.55 8.24 8.43 2jzqA16 VAL 12 HA -0.22 0.05 0.39 -0.75 4.13 3.59 2jzqA16 VAL 12 HB -0.13 -0.02 0.01 -0.04 2.12 1.95 2jzqA16 VAL 12 HG13 0.20 -0.02 0.00 -0.04 0.97 1.12 2jzqA16 VAL 12 HG23 -0.01 0.09 0.19 -0.04 0.95 1.17 2jzqA16 GLU 13 H -0.01 0.28 -0.49 -0.55 8.60 7.84 2jzqA16 GLU 13 HA 0.14 0.09 0.41 -0.75 4.29 4.18 2jzqA16 GLU 13 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 2jzqA16 GLU 13 HB3 0.04 0.05 0.10 -0.04 1.99 2.14 2jzqA16 GLU 13 HG2 0.19 0.01 -0.04 -0.04 2.34 2.46 2jzqA16 GLU 13 HG3 0.04 -0.00 -0.01 -0.04 2.34 2.33 2jzqA16 ALA 14 H 0.04 0.72 -0.02 -0.55 8.40 8.59 2jzqA16 ALA 14 HA 0.17 0.04 0.37 -0.75 4.34 4.18 2jzqA16 ALA 14 HB3 0.21 0.05 0.08 -0.04 1.41 1.70 2jzqA16 LEU 15 H 0.00 0.78 -0.21 -0.55 8.37 8.39 2jzqA16 LEU 15 HA -0.01 -0.00 0.31 -0.75 4.35 3.89 2jzqA16 LEU 15 HB2 -0.18 0.22 0.15 -0.04 1.64 1.79 2jzqA16 LEU 15 HB3 -0.40 -0.04 -0.09 -0.04 1.64 1.07 2jzqA16 LEU 15 HG 0.05 -0.12 -0.02 -0.04 1.64 1.51 2jzqA16 LEU 15 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 2jzqA16 LEU 15 HD23 0.10 0.06 -0.16 -0.04 0.89 0.84 2jzqA16 TYR 16 H -0.05 0.53 -0.45 -0.55 8.29 7.77 2jzqA16 TYR 16 HA -0.19 -0.13 0.37 -0.75 4.56 3.86 2jzqA16 TYR 16 HB2 -0.19 -0.08 0.15 -0.04 3.06 2.89 2jzqA16 TYR 16 HB3 -0.11 -0.00 0.42 -0.04 2.98 3.25 2jzqA16 TYR 16 HD2 -0.05 -0.03 0.04 -0.04 7.15 7.07 2jzqA16 TYR 16 HE2 -0.01 -0.00 0.02 -0.04 6.85 6.81 2jzqA16 LEU 17 H -0.04 0.39 -0.75 -0.55 8.37 7.42 2jzqA16 LEU 17 HA -0.34 0.01 0.51 -0.75 4.35 3.77 2jzqA16 LEU 17 HB2 0.02 0.09 0.29 -0.04 1.64 1.99 2jzqA16 LEU 17 HB3 -0.04 -0.05 0.09 -0.04 1.64 1.60 2jzqA16 LEU 17 HG -0.06 -0.03 -0.00 -0.04 1.64 1.52 2jzqA16 LEU 17 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.73 2jzqA16 LEU 17 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.84 2jzqA16 VAL 18 H -0.05 0.79 0.20 -0.55 8.24 8.64 2jzqA16 VAL 18 HA -0.06 -0.02 0.33 -0.75 4.13 3.62 2jzqA16 VAL 18 HB -0.03 -0.00 -0.17 -0.04 2.12 1.88 2jzqA16 VAL 18 HG13 -0.07 -0.04 0.06 -0.04 0.97 0.88 2jzqA16 VAL 18 HG23 0.00 -0.03 0.00 -0.04 0.95 0.88 2jzqA16 CYS 19 H -0.08 0.64 -0.52 -0.55 8.50 7.99 2jzqA16 CYS 19 HA 0.00 0.08 0.64 -0.75 4.58 4.55 2jzqA16 CYS 19 HB2 -0.01 0.41 0.02 -0.04 2.97 3.35 2jzqA16 CYS 19 HB3 0.05 -0.12 -0.12 -0.04 2.97 2.74 2jzqA16 GLY 20 H -0.17 0.35 -0.03 -0.55 8.43 8.04 2jzqA16 GLY 20 HA2 -0.32 0.10 0.51 -0.51 4.01 3.79 2jzqA16 GLY 20 HA3 -0.14 0.08 0.45 -0.51 4.01 3.89 2jzqA16 GLU 21 H -0.01 0.82 0.30 -0.55 8.60 9.17 2jzqA16 GLU 21 HA 0.05 0.15 0.77 -0.75 4.29 4.50 2jzqA16 GLU 21 HB2 0.01 0.02 0.01 -0.04 2.09 2.08 2jzqA16 GLU 21 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 2jzqA16 GLU 21 HG2 0.04 0.05 0.14 -0.04 2.34 2.52 2jzqA16 GLU 21 HG3 0.02 -0.00 -0.13 -0.04 2.34 2.19 2jzqA16 ARG 22 H 0.03 0.31 -0.03 -0.55 8.46 8.22 2jzqA16 ARG 22 HA 0.05 0.11 0.51 -0.75 4.34 4.25 2jzqA16 ARG 22 HB2 0.06 -0.09 0.01 -0.04 1.90 1.84 2jzqA16 ARG 22 HB3 0.05 0.00 0.12 -0.04 1.80 1.93 2jzqA16 ARG 22 HG2 0.01 0.23 0.28 -0.04 1.67 2.15 2jzqA16 ARG 22 HG3 0.02 0.06 0.14 -0.04 1.67 1.85 2jzqA16 ARG 22 HD2 0.03 -0.01 0.07 -0.04 3.22 3.26 2jzqA16 ARG 22 HD3 0.02 -0.04 -0.08 -0.04 3.22 3.07 2jzqA16 GLY 23 H 0.11 -0.05 -0.61 -0.55 8.43 7.34 2jzqA16 GLY 23 HA2 0.19 -0.05 0.26 -0.51 4.01 3.90 2jzqA16 GLY 23 HA3 0.12 0.13 0.40 -0.51 4.01 4.15 2jzqA16 PHE 24 H 0.48 0.03 -0.02 -0.55 8.34 8.27 2jzqA16 PHE 24 HA 0.04 -0.01 0.58 -0.75 4.62 4.47 2jzqA16 PHE 24 HB2 -0.10 0.12 0.08 -0.04 3.15 3.21 2jzqA16 PHE 24 HB3 0.02 -0.06 -0.04 -0.04 3.06 2.94 2jzqA16 PHE 24 HD2 -0.03 0.04 -0.05 -0.04 7.28 7.20 2jzqA16 PHE 24 HE2 0.15 -0.03 -0.18 -0.04 7.38 7.28 2jzqA16 PHE 24 HZ 0.18 -0.06 -0.15 -0.04 7.32 7.24 2jzqA16 PHE 25 H -0.80 0.42 0.21 -0.55 8.34 7.62 2jzqA16 PHE 25 HA -0.92 0.02 0.46 -0.75 4.62 3.42 2jzqA16 PHE 25 HB2 -0.19 -0.13 0.02 -0.04 3.15 2.81 2jzqA16 PHE 25 HB3 -0.20 0.13 -0.34 -0.04 3.06 2.61 2jzqA16 PHE 25 HD2 -0.06 -0.10 -0.52 -0.04 7.28 6.55 2jzqA16 PHE 25 HE2 0.01 0.13 -0.03 -0.04 7.38 7.45 2jzqA16 PHE 25 HZ 0.07 -0.07 -0.02 -0.04 7.32 7.26 2jzqA16 TYR 26 H 0.14 0.09 0.02 -0.55 8.29 8.00 2jzqA16 TYR 26 HA -0.01 0.24 0.93 -0.75 4.56 4.97 2jzqA16 TYR 26 HB2 0.02 0.01 0.03 -0.04 3.06 3.09 2jzqA16 TYR 26 HB3 0.05 -0.18 0.22 -0.04 2.98 3.03 2jzqA16 TYR 26 HD2 0.23 0.00 -0.09 -0.04 7.15 7.25 2jzqA16 TYR 26 HE2 0.05 -0.05 -0.04 -0.04 6.85 6.77 2jzqA16 THR 27 H 0.37 0.17 0.10 -0.55 8.28 8.37 2jzqA16 THR 27 HA 0.17 0.21 0.46 -0.75 4.39 4.47 2jzqA16 THR 27 HB 0.08 0.07 0.13 -0.04 4.32 4.56 2jzqA16 THR 27 HG23 -0.08 -0.00 -0.39 -0.04 1.22 0.70 2jzqA16 ASP 28 H 0.06 0.11 0.07 -0.55 8.40 8.10 2jzqA16 ASP 28 HA 0.03 0.15 0.41 -0.75 4.63 4.47 2jzqA16 ASP 28 HB2 0.03 0.03 0.15 -0.04 2.71 2.87 2jzqA16 ASP 28 HB3 0.03 -0.10 0.18 -0.04 2.70 2.77 2jzqA16 PRO 29 HA 0.04 0.04 0.46 -0.51 4.44 4.48 2jzqA16 PRO 29 HB2 0.01 0.03 0.24 -0.04 2.28 2.52 2jzqA16 PRO 29 HB3 0.02 -0.01 0.14 -0.04 2.02 2.13 2jzqA16 PRO 29 HG2 0.01 0.02 0.14 -0.04 2.03 2.15 2jzqA16 PRO 29 HG3 0.02 0.04 0.14 -0.04 2.03 2.18 2jzqA16 PRO 29 HD2 0.02 0.04 0.15 -0.04 3.68 3.85 2jzqA16 PRO 29 HD3 0.04 0.37 0.37 -0.04 3.65 4.38 2jzqA16 THR 30 H 0.03 0.37 -0.04 -0.55 8.28 8.10 2jzqA16 THR 30 HA 0.01 0.21 0.88 -0.75 4.39 4.73 2jzqA16 THR 30 HB 0.01 0.02 0.01 -0.04 4.32 4.32 2jzqA16 THR 30 HG23 0.01 0.01 -0.21 -0.04 1.22 0.98 2jzqA16 GLY 31 H 0.02 0.07 0.11 -0.55 8.43 8.08 2jzqA16 GLY 31 HA2 0.01 0.17 0.67 -0.51 4.01 4.36 2jzqA16 GLY 31 HA3 0.01 0.05 0.26 -0.51 4.01 3.83 2jzqA16 GLY 32 H 0.01 0.14 0.10 -0.55 8.43 8.14 2jzqA16 GLY 32 HA2 0.03 0.02 0.46 -0.51 4.01 4.01 2jzqA16 GLY 32 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 2jzqA16 GLY 33 H 0.06 0.13 0.19 -0.55 8.43 8.26 2jzqA16 GLY 33 HA2 0.06 -0.10 0.33 -0.51 4.01 3.79 2jzqA16 GLY 33 HA3 0.03 0.12 0.55 -0.51 4.01 4.21 2jzqA16 PRO 34 HA 0.03 0.15 0.43 -0.51 4.44 4.53 2jzqA16 PRO 34 HB2 0.05 -0.12 0.13 -0.04 2.28 2.30 2jzqA16 PRO 34 HB3 0.04 0.02 0.22 -0.04 2.02 2.27 2jzqA16 PRO 34 HG2 0.14 -0.13 0.02 -0.04 2.03 2.02 2jzqA16 PRO 34 HG3 0.10 0.21 0.12 -0.04 2.03 2.42 2jzqA16 PRO 34 HD2 0.13 -0.01 0.19 -0.04 3.68 3.94 2jzqA16 PRO 34 HD3 0.07 0.19 0.26 -0.04 3.65 4.13 2jzqA16 ARG 35 H 0.03 0.17 -0.08 -0.55 8.46 8.03 2jzqA16 ARG 35 HA -0.01 0.31 0.86 -0.75 4.34 4.74 2jzqA16 ARG 35 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 2jzqA16 ARG 35 HB3 -0.14 -0.02 0.07 -0.04 1.80 1.67 2jzqA16 ARG 35 HG2 -0.12 0.13 0.07 -0.04 1.67 1.71 2jzqA16 ARG 35 HG3 -0.07 -0.17 0.17 -0.04 1.67 1.57 2jzqA16 ARG 35 HD2 0.02 0.03 0.07 -0.04 3.22 3.30 2jzqA16 ARG 35 HD3 0.05 0.05 0.05 -0.04 3.22 3.33 2jzqA16 ARG 36 H -0.01 0.47 -0.92 -0.55 8.46 7.45 2jzqA16 ARG 36 HA -0.02 -0.16 0.37 -0.75 4.34 3.77 2jzqA16 ARG 36 HB2 -0.06 0.03 0.02 -0.04 1.90 1.84 2jzqA16 ARG 36 HB3 -0.01 0.09 0.15 -0.04 1.80 1.98 2jzqA16 ARG 36 HG2 -0.01 0.41 0.08 -0.04 1.67 2.11 2jzqA16 ARG 36 HG3 -0.02 -0.21 -0.07 -0.04 1.67 1.32 2jzqA16 ARG 36 HD2 -0.05 -0.04 -0.16 -0.04 3.22 2.92 2jzqA16 ARG 36 HD3 -0.04 0.05 -0.01 -0.04 3.22 3.18 2jzqA16 GLY 37 H -0.04 0.10 -0.80 -0.55 8.43 7.14 2jzqA16 GLY 37 HA2 -0.03 0.07 0.30 -0.51 4.01 3.83 2jzqA16 GLY 37 HA3 -0.01 0.07 0.26 -0.51 4.01 3.82 2jzqA16 ILE 38 H -0.14 0.66 -0.09 -0.55 8.25 8.12 2jzqA16 ILE 38 HA -0.15 0.13 0.71 -0.75 4.18 4.11 2jzqA16 ILE 38 HB -1.17 0.05 0.03 -0.04 1.89 0.75 2jzqA16 ILE 38 HG12 -0.48 -0.08 -0.02 -0.04 1.49 0.87 2jzqA16 ILE 38 HG13 -1.84 0.06 -0.03 -0.04 1.21 -0.64 2jzqA16 ILE 38 HG23 -0.42 -0.01 0.07 -0.04 0.93 0.53 2jzqA16 ILE 38 HD13 -0.56 -0.01 -0.24 -0.04 0.88 0.03 2jzqA16 VAL 39 H -0.12 0.26 -0.17 -0.55 8.24 7.65 2jzqA16 VAL 39 HA -0.05 0.13 0.58 -0.75 4.13 4.04 2jzqA16 VAL 39 HB -0.02 -0.08 -0.20 -0.04 2.12 1.77 2jzqA16 VAL 39 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 2jzqA16 VAL 39 HG23 0.08 0.00 -0.05 -0.04 0.95 0.94 2jzqA16 GLU 40 H -0.02 0.01 0.28 -0.55 8.60 8.32 2jzqA16 GLU 40 HA 0.23 0.01 0.36 -0.75 4.29 4.14 2jzqA16 GLU 40 HB2 -0.14 -0.10 0.12 -0.04 2.09 1.93 2jzqA16 GLU 40 HB3 -0.14 0.13 -0.08 -0.04 1.99 1.85 2jzqA16 GLU 40 HG2 -0.89 -0.00 0.13 -0.04 2.34 1.54 2jzqA16 GLU 40 HG3 -1.16 -0.01 0.07 -0.04 2.34 1.19 2jzqA16 GLN 41 H -0.01 0.11 -1.14 -0.55 8.47 6.88 2jzqA16 GLN 41 HA 0.00 0.02 0.51 -0.75 4.36 4.13 2jzqA16 GLN 41 HB2 -0.01 0.20 0.15 -0.04 2.15 2.45 2jzqA16 GLN 41 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 2jzqA16 GLN 41 HG2 0.01 -0.07 -0.06 -0.04 2.40 2.24 2jzqA16 GLN 41 HG3 -0.02 -0.06 -0.36 -0.04 2.39 1.91 2jzqA16 GLN 41 HE21 -0.01 -0.04 0.03 -0.04 6.97 6.91 2jzqA16 GLN 41 HE22 0.01 -0.03 0.03 -0.04 7.69 7.66 2jzqA16 CYS 42 H -0.03 0.24 -0.07 -0.55 8.50 8.09 2jzqA16 CYS 42 HA -0.10 -0.09 0.14 -0.75 4.58 3.77 2jzqA16 CYS 42 HB2 -0.06 0.09 0.14 -0.04 2.97 3.10 2jzqA16 CYS 42 HB3 -0.10 -0.16 0.10 -0.04 2.97 2.76 2jzqA16 CYS 43 H 0.03 0.16 -0.57 -0.55 8.50 7.57 2jzqA16 CYS 43 HA -0.01 -0.14 -0.09 -0.75 4.58 3.59 2jzqA16 CYS 43 HB2 0.05 -0.07 0.10 -0.04 2.97 3.01 2jzqA16 CYS 43 HB3 0.19 -0.04 -0.00 -0.04 2.97 3.08 2jzqA16 HIS 44 H 0.32 0.19 -0.29 -0.55 8.41 8.08 2jzqA16 HIS 44 HA 0.12 0.01 0.68 -0.75 4.63 4.68 2jzqA16 HIS 44 HB2 0.00 0.13 0.32 -0.04 3.26 3.67 2jzqA16 HIS 44 HB3 0.03 -0.11 0.08 -0.04 3.20 3.17 2jzqA16 HIS 44 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 2jzqA16 HIS 44 HE1 0.01 -0.10 -0.03 -0.04 7.75 7.58 2jzqA16 SER 45 H 0.07 0.17 0.21 -0.55 8.46 8.36 2jzqA16 SER 45 HA -0.09 0.05 0.53 -0.75 4.49 4.23 2jzqA16 SER 45 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 2jzqA16 SER 45 HB3 -0.03 -0.05 0.09 -0.04 3.93 3.89 2jzqA16 ILE 46 H -0.09 0.14 0.08 -0.55 8.25 7.82 2jzqA16 ILE 46 HA -0.21 0.26 0.64 -0.75 4.18 4.11 2jzqA16 ILE 46 HB -0.09 -0.12 -0.15 -0.04 1.89 1.49 2jzqA16 ILE 46 HG12 -0.08 -0.18 -0.46 -0.04 1.49 0.73 2jzqA16 ILE 46 HG13 -0.62 0.34 -0.34 -0.04 1.21 0.56 2jzqA16 ILE 46 HG23 0.01 -0.04 0.05 -0.04 0.93 0.91 2jzqA16 ILE 46 HD13 -0.43 0.04 -0.33 -0.04 0.88 0.12 2jzqA16 CYS 47 H -0.03 0.31 0.20 -0.55 8.50 8.44 2jzqA16 CYS 47 HA 0.03 0.20 0.78 -0.75 4.58 4.84 2jzqA16 CYS 47 HB2 0.13 0.00 0.04 -0.04 2.97 3.10 2jzqA16 CYS 47 HB3 0.02 -0.00 0.15 -0.04 2.97 3.09 2jzqA16 SER 48 H -0.05 0.17 0.17 -0.55 8.46 8.19 2jzqA16 SER 48 HA 0.07 0.27 0.62 -0.75 4.49 4.69 2jzqA16 SER 48 HB2 -0.08 -0.04 -0.00 -0.04 3.95 3.78 2jzqA16 SER 48 HB3 0.14 -0.04 0.05 -0.04 3.93 4.04 2jzqA16 LEU 49 H -0.97 0.41 0.13 -0.55 8.37 7.39 2jzqA16 LEU 49 HA -0.28 0.05 0.34 -0.75 4.35 3.70 2jzqA16 LEU 49 HB2 -0.39 0.06 0.19 -0.04 1.64 1.46 2jzqA16 LEU 49 HB3 -0.17 0.04 -0.07 -0.04 1.64 1.40 2jzqA16 LEU 49 HG -0.17 -0.02 0.05 -0.04 1.64 1.46 2jzqA16 LEU 49 HD13 -0.83 -0.00 0.06 -0.04 0.93 0.12 2jzqA16 LEU 49 HD23 -0.21 0.04 0.04 -0.04 0.89 0.73 2jzqA16 TYR 50 H -0.01 0.08 -0.41 -0.55 8.29 7.39 2jzqA16 TYR 50 HA -0.08 0.12 0.42 -0.75 4.56 4.27 2jzqA16 TYR 50 HB2 -0.06 0.06 0.06 -0.04 3.06 3.08 2jzqA16 TYR 50 HB3 -0.08 0.00 0.08 -0.04 2.98 2.94 2jzqA16 TYR 50 HD2 -0.06 0.00 -0.17 -0.04 7.15 6.88 2jzqA16 TYR 50 HE2 -0.02 0.03 -0.06 -0.04 6.85 6.76 2jzqA16 GLN 51 H -1.07 0.32 -0.10 -0.55 8.47 7.08 2jzqA16 GLN 51 HA -0.47 0.10 0.46 -0.75 4.36 3.69 2jzqA16 GLN 51 HB2 -0.32 -0.08 0.21 -0.04 2.15 1.92 2jzqA16 GLN 51 HB3 -0.22 0.04 0.07 -0.04 2.02 1.86 2jzqA16 GLN 51 HG2 -0.79 0.06 0.04 -0.04 2.40 1.66 2jzqA16 GLN 51 HG3 -2.01 -0.06 0.10 -0.04 2.39 0.39 2jzqA16 GLN 51 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2jzqA16 GLN 51 HE22 0.04 0.06 0.04 -0.04 7.69 7.79 2jzqA16 LEU 52 H -0.14 0.37 -0.20 -0.55 8.37 7.85 2jzqA16 LEU 52 HA 0.22 0.06 0.45 -0.75 4.35 4.32 2jzqA16 LEU 52 HB2 0.04 0.11 0.02 -0.04 1.64 1.78 2jzqA16 LEU 52 HB3 0.08 -0.01 -0.08 -0.04 1.64 1.59 2jzqA16 LEU 52 HG 0.19 -0.04 -0.10 -0.04 1.64 1.66 2jzqA16 LEU 52 HD13 0.39 -0.00 -0.25 -0.04 0.93 1.03 2jzqA16 LEU 52 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.86 2jzqA16 GLU 53 H -0.10 0.47 -0.29 -0.55 8.60 8.13 2jzqA16 GLU 53 HA -0.02 0.02 0.31 -0.75 4.29 3.84 2jzqA16 GLU 53 HB2 -0.03 0.03 0.17 -0.04 2.09 2.22 2jzqA16 GLU 53 HB3 -0.02 0.08 0.03 -0.04 1.99 2.04 2jzqA16 GLU 53 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 2jzqA16 GLU 53 HG3 -0.01 0.01 0.11 -0.04 2.34 2.41 2jzqA16 ASN 54 H -0.21 0.26 -0.79 -0.55 8.53 7.24 2jzqA16 ASN 54 HA -0.08 0.11 0.62 -0.75 4.76 4.66 2jzqA16 ASN 54 HB2 -0.54 0.08 0.05 -0.04 2.88 2.43 2jzqA16 ASN 54 HB3 -0.17 -0.06 0.11 -0.04 2.79 2.63 2jzqA16 ASN 54 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.95 2jzqA16 ASN 54 HD22 -0.16 -0.06 0.06 -0.04 7.74 7.53 2jzqA16 TYR 55 H -0.19 0.35 -0.25 -0.55 8.29 7.65 2jzqA16 TYR 55 HA -0.13 0.11 0.67 -0.75 4.56 4.46 2jzqA16 TYR 55 HB2 -0.11 0.02 0.17 -0.04 3.06 3.09 2jzqA16 TYR 55 HB3 -0.24 -0.03 0.18 -0.04 2.98 2.84 2jzqA16 TYR 55 HD2 -0.06 0.00 -0.02 -0.04 7.15 7.03 2jzqA16 TYR 55 HE2 -0.04 -0.06 -0.06 -0.04 6.85 6.65 2jzqA16 CYS 56 H -0.03 0.12 -0.73 -0.55 8.50 7.31 2jzqA16 CYS 56 HA -0.01 -0.05 0.60 -0.75 4.58 4.37 2jzqA16 CYS 56 HB2 0.03 0.24 -0.01 -0.04 2.97 3.18 2jzqA16 CYS 56 HB3 0.08 -0.09 -0.01 -0.04 2.97 2.91 2jzqA16 ASN 57 H 0.14 0.14 -0.12 -0.55 8.53 8.15 2jzqA16 ASN 57 HA 0.30 0.02 0.13 -0.75 4.76 4.45 2jzqA16 ASN 57 HB2 0.10 -0.11 0.13 -0.04 2.88 2.96 2jzqA16 ASN 57 HB3 0.12 0.56 0.23 -0.04 2.79 3.67 2jzqA16 ASN 57 HD21 0.06 -0.04 0.04 -0.04 7.03 7.05 2jzqA16 ASN 57 HD22 0.05 -0.06 0.02 -0.04 7.74 7.71