============================================================================= 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 8.082 2.746 -2.218 -99.200 -91.000 HIS 5 0.900 3.730 12.795 -3.903 -99.200 -91.000 TYR 16 0.840 2.954 -7.672 -7.328 -99.200 -91.000 PHE 24 1.000 -3.472 -5.947 -2.116 -99.200 -91.000 PHE 25 1.000 -5.802 -5.455 4.280 -99.200 -91.000 TYR 26 0.840 -6.863 -0.168 -2.061 -99.200 -91.000 HIS 44 0.900 -4.466 12.778 -1.884 -99.200 -91.000 TYR 50 0.840 7.236 3.339 7.176 -99.200 -91.000 TYR 55 0.840 -1.536 1.625 4.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA17 PHE 1 HA 0.01 -0.05 0.18 -0.75 4.62 4.00 2jzqA17 PHE 1 HB2 -0.00 0.01 0.05 -0.04 3.15 3.16 2jzqA17 PHE 1 HB3 -0.00 -0.02 0.03 -0.04 3.06 3.02 2jzqA17 PHE 1 HD2 0.01 -0.00 -0.25 -0.04 7.28 6.99 2jzqA17 PHE 1 HE2 0.00 -0.08 -0.01 -0.04 7.38 7.26 2jzqA17 PHE 1 HZ -0.02 0.12 -0.11 -0.04 7.32 7.27 2jzqA17 VAL 2 H -1.37 0.18 0.10 -0.55 8.24 6.60 2jzqA17 VAL 2 HA -0.06 0.08 0.53 -0.75 4.13 3.92 2jzqA17 VAL 2 HB -0.10 -0.16 0.16 -0.04 2.12 1.97 2jzqA17 VAL 2 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.83 2jzqA17 VAL 2 HG23 -0.19 0.00 -0.25 -0.04 0.95 0.48 2jzqA17 ASN 3 H -0.10 0.13 0.11 -0.55 8.53 8.13 2jzqA17 ASN 3 HA -0.06 0.12 0.49 -0.75 4.76 4.56 2jzqA17 ASN 3 HB2 -0.03 -0.03 0.21 -0.04 2.88 2.99 2jzqA17 ASN 3 HB3 -0.04 0.04 0.10 -0.04 2.79 2.86 2jzqA17 ASN 3 HD21 0.05 -0.03 0.05 -0.04 7.03 7.06 2jzqA17 ASN 3 HD22 0.09 -0.01 -0.03 -0.04 7.74 7.75 2jzqA17 GLN 4 H -0.23 0.26 0.50 -0.55 8.47 8.45 2jzqA17 GLN 4 HA -0.05 0.20 0.87 -0.75 4.36 4.63 2jzqA17 GLN 4 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.12 2jzqA17 GLN 4 HB3 -0.24 -0.02 -0.20 -0.04 2.02 1.52 2jzqA17 GLN 4 HG2 -0.29 -0.02 0.08 -0.04 2.40 2.12 2jzqA17 GLN 4 HG3 -0.05 0.01 -0.24 -0.04 2.39 2.07 2jzqA17 GLN 4 HE21 0.12 -0.00 -0.03 -0.04 6.97 7.01 2jzqA17 GLN 4 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.64 2jzqA17 HIS 5 H 0.15 0.09 0.15 -0.55 8.41 8.26 2jzqA17 HIS 5 HA 0.03 0.49 0.89 -0.75 4.63 5.28 2jzqA17 HIS 5 HB2 -0.01 -0.19 0.24 -0.04 3.26 3.26 2jzqA17 HIS 5 HB3 -0.01 0.13 0.09 -0.04 3.20 3.37 2jzqA17 HIS 5 HD2 -0.01 -0.15 -0.02 -0.04 6.97 6.75 2jzqA17 HIS 5 HE1 0.03 0.03 0.21 -0.04 7.75 7.98 2jzqA17 LEU 6 H 0.06 0.35 0.15 -0.55 8.37 8.39 2jzqA17 LEU 6 HA 0.09 0.08 0.82 -0.75 4.35 4.57 2jzqA17 LEU 6 HB2 0.15 0.03 -0.11 -0.04 1.64 1.67 2jzqA17 LEU 6 HB3 0.11 -0.09 -0.30 -0.04 1.64 1.32 2jzqA17 LEU 6 HG 0.10 -0.21 -0.45 -0.04 1.64 1.04 2jzqA17 LEU 6 HD13 0.13 -0.00 -0.24 -0.04 0.93 0.78 2jzqA17 LEU 6 HD23 0.29 -0.01 -0.10 -0.04 0.89 1.03 2jzqA17 CYS 7 H 0.05 0.06 0.07 -0.55 8.50 8.14 2jzqA17 CYS 7 HA 0.07 0.29 0.80 -0.75 4.58 4.99 2jzqA17 CYS 7 HB2 0.02 -0.08 0.07 -0.04 2.97 2.95 2jzqA17 CYS 7 HB3 0.03 -0.05 0.14 -0.04 2.97 3.05 2jzqA17 GLY 8 H 0.10 0.25 0.12 -0.55 8.43 8.35 2jzqA17 GLY 8 HA2 0.19 0.06 0.30 -0.51 4.01 4.05 2jzqA17 GLY 8 HA3 0.13 0.11 0.33 -0.51 4.01 4.06 2jzqA17 SER 9 H 0.02 0.04 -0.45 -0.55 8.46 7.53 2jzqA17 SER 9 HA -0.04 0.12 0.44 -0.75 4.49 4.25 2jzqA17 SER 9 HB2 0.00 -0.09 0.15 -0.04 3.95 3.97 2jzqA17 SER 9 HB3 -0.02 0.08 0.06 -0.04 3.93 4.02 2jzqA17 ASP 10 H 0.02 0.08 0.08 -0.55 8.40 8.03 2jzqA17 ASP 10 HA 0.02 0.08 0.45 -0.75 4.63 4.42 2jzqA17 ASP 10 HB2 0.05 -0.15 0.20 -0.04 2.71 2.77 2jzqA17 ASP 10 HB3 0.08 0.03 0.10 -0.04 2.70 2.88 2jzqA17 LEU 11 H 0.02 0.63 -0.86 -0.55 8.37 7.61 2jzqA17 LEU 11 HA 0.05 0.00 0.26 -0.75 4.35 3.91 2jzqA17 LEU 11 HB2 0.08 0.00 -0.70 -0.04 1.64 0.99 2jzqA17 LEU 11 HB3 0.09 0.07 -0.18 -0.04 1.64 1.58 2jzqA17 LEU 11 HG 0.09 -0.03 -0.18 -0.04 1.64 1.48 2jzqA17 LEU 11 HD13 0.09 -0.06 -0.61 -0.04 0.93 0.31 2jzqA17 LEU 11 HD23 0.17 -0.02 -0.18 -0.04 0.89 0.82 2jzqA17 VAL 12 H -0.08 0.68 -0.02 -0.55 8.24 8.27 2jzqA17 VAL 12 HA -0.26 0.03 0.37 -0.75 4.13 3.51 2jzqA17 VAL 12 HB -0.27 -0.02 0.01 -0.04 2.12 1.80 2jzqA17 VAL 12 HG13 -0.21 -0.01 0.03 -0.04 0.97 0.74 2jzqA17 VAL 12 HG23 -0.12 0.07 0.21 -0.04 0.95 1.07 2jzqA17 GLU 13 H -0.06 0.28 -0.50 -0.55 8.60 7.77 2jzqA17 GLU 13 HA 0.06 0.09 0.41 -0.75 4.29 4.10 2jzqA17 GLU 13 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2jzqA17 GLU 13 HB3 0.05 0.04 0.07 -0.04 1.99 2.10 2jzqA17 GLU 13 HG2 0.10 0.02 -0.05 -0.04 2.34 2.37 2jzqA17 GLU 13 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2jzqA17 ALA 14 H 0.01 0.68 -0.03 -0.55 8.40 8.52 2jzqA17 ALA 14 HA -0.11 0.04 0.37 -0.75 4.34 3.88 2jzqA17 ALA 14 HB3 -0.10 -0.00 0.06 -0.04 1.41 1.33 2jzqA17 LEU 15 H -0.07 0.85 -0.18 -0.55 8.37 8.42 2jzqA17 LEU 15 HA -0.08 -0.01 0.33 -0.75 4.35 3.83 2jzqA17 LEU 15 HB2 -0.10 0.25 0.12 -0.04 1.64 1.87 2jzqA17 LEU 15 HB3 -0.17 -0.03 -0.08 -0.04 1.64 1.32 2jzqA17 LEU 15 HG 0.06 -0.12 -0.03 -0.04 1.64 1.51 2jzqA17 LEU 15 HD13 0.22 0.00 -0.11 -0.04 0.93 1.00 2jzqA17 LEU 15 HD23 0.17 -0.00 -0.14 -0.04 0.89 0.88 2jzqA17 TYR 16 H -0.15 0.53 -0.45 -0.55 8.29 7.66 2jzqA17 TYR 16 HA -0.39 -0.13 0.38 -0.75 4.56 3.68 2jzqA17 TYR 16 HB2 -0.35 -0.08 0.14 -0.04 3.06 2.73 2jzqA17 TYR 16 HB3 -0.21 0.03 0.41 -0.04 2.98 3.17 2jzqA17 TYR 16 HD2 -0.13 -0.02 0.05 -0.04 7.15 7.00 2jzqA17 TYR 16 HE2 -0.06 -0.01 0.02 -0.04 6.85 6.76 2jzqA17 LEU 17 H -0.17 0.28 -0.99 -0.55 8.37 6.94 2jzqA17 LEU 17 HA -0.43 0.07 0.62 -0.75 4.35 3.86 2jzqA17 LEU 17 HB2 -0.15 0.13 0.26 -0.04 1.64 1.84 2jzqA17 LEU 17 HB3 -0.19 -0.08 0.08 -0.04 1.64 1.41 2jzqA17 LEU 17 HG -0.13 -0.02 -0.01 -0.04 1.64 1.44 2jzqA17 LEU 17 HD13 -0.23 -0.02 -0.14 -0.04 0.93 0.50 2jzqA17 LEU 17 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 2jzqA17 VAL 18 H -0.19 0.64 0.21 -0.55 8.24 8.35 2jzqA17 VAL 18 HA -0.12 -0.02 0.31 -0.75 4.13 3.54 2jzqA17 VAL 18 HB -0.09 0.04 -0.18 -0.04 2.12 1.85 2jzqA17 VAL 18 HG13 -0.14 -0.05 0.07 -0.04 0.97 0.81 2jzqA17 VAL 18 HG23 -0.16 -0.03 -0.01 -0.04 0.95 0.72 2jzqA17 CYS 19 H -0.15 0.44 -0.74 -0.55 8.50 7.51 2jzqA17 CYS 19 HA -0.04 0.09 0.68 -0.75 4.58 4.56 2jzqA17 CYS 19 HB2 -0.05 0.44 0.05 -0.04 2.97 3.36 2jzqA17 CYS 19 HB3 0.01 -0.11 -0.07 -0.04 2.97 2.75 2jzqA17 GLY 20 H -0.19 0.24 -0.07 -0.55 8.43 7.86 2jzqA17 GLY 20 HA2 -0.28 0.11 0.51 -0.51 4.01 3.83 2jzqA17 GLY 20 HA3 -0.16 0.10 0.46 -0.51 4.01 3.89 2jzqA17 GLU 21 H -0.04 0.92 0.24 -0.55 8.60 9.18 2jzqA17 GLU 21 HA 0.02 0.16 0.79 -0.75 4.29 4.50 2jzqA17 GLU 21 HB2 -0.01 0.04 0.03 -0.04 2.09 2.11 2jzqA17 GLU 21 HB3 0.01 -0.02 0.11 -0.04 1.99 2.04 2jzqA17 GLU 21 HG2 0.01 0.03 0.10 -0.04 2.34 2.43 2jzqA17 GLU 21 HG3 -0.01 0.01 -0.27 -0.04 2.34 2.02 2jzqA17 ARG 22 H 0.00 0.27 -0.03 -0.55 8.46 8.14 2jzqA17 ARG 22 HA 0.03 0.13 0.52 -0.75 4.34 4.26 2jzqA17 ARG 22 HB2 0.01 -0.05 0.11 -0.04 1.90 1.93 2jzqA17 ARG 22 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 2jzqA17 ARG 22 HG2 -0.01 0.07 0.12 -0.04 1.67 1.81 2jzqA17 ARG 22 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 2jzqA17 ARG 22 HD2 -0.00 -0.05 -0.21 -0.04 3.22 2.92 2jzqA17 ARG 22 HD3 -0.02 0.26 0.26 -0.04 3.22 3.67 2jzqA17 GLY 23 H 0.07 -0.04 -0.70 -0.55 8.43 7.21 2jzqA17 GLY 23 HA2 0.14 -0.02 0.25 -0.51 4.01 3.87 2jzqA17 GLY 23 HA3 0.10 0.13 0.42 -0.51 4.01 4.14 2jzqA17 PHE 24 H 0.36 0.03 -0.03 -0.55 8.34 8.15 2jzqA17 PHE 24 HA -0.16 -0.00 0.52 -0.75 4.62 4.22 2jzqA17 PHE 24 HB2 -0.16 0.05 0.03 -0.04 3.15 3.03 2jzqA17 PHE 24 HB3 -0.05 -0.06 -0.02 -0.04 3.06 2.89 2jzqA17 PHE 24 HD2 -0.04 -0.03 -0.08 -0.04 7.28 7.09 2jzqA17 PHE 24 HE2 -0.06 -0.03 -0.12 -0.04 7.38 7.12 2jzqA17 PHE 24 HZ -0.12 -0.04 -0.13 -0.04 7.32 6.99 2jzqA17 PHE 25 H -1.01 0.31 0.17 -0.55 8.34 7.25 2jzqA17 PHE 25 HA -0.94 0.09 0.45 -0.75 4.62 3.46 2jzqA17 PHE 25 HB2 -0.19 -0.14 0.04 -0.04 3.15 2.82 2jzqA17 PHE 25 HB3 -0.20 0.18 -0.25 -0.04 3.06 2.74 2jzqA17 PHE 25 HD2 -0.06 -0.04 -0.51 -0.04 7.28 6.63 2jzqA17 PHE 25 HE2 0.02 -0.01 -0.17 -0.04 7.38 7.18 2jzqA17 PHE 25 HZ 0.06 0.02 -0.11 -0.04 7.32 7.25 2jzqA17 TYR 26 H 0.19 0.22 0.01 -0.55 8.29 8.15 2jzqA17 TYR 26 HA 0.08 0.10 0.81 -0.75 4.56 4.80 2jzqA17 TYR 26 HB2 -0.03 -0.04 -0.16 -0.04 3.06 2.79 2jzqA17 TYR 26 HB3 0.02 0.03 0.16 -0.04 2.98 3.14 2jzqA17 TYR 26 HD2 0.06 0.14 0.11 -0.04 7.15 7.42 2jzqA17 TYR 26 HE2 0.03 -0.04 -0.00 -0.04 6.85 6.79 2jzqA17 THR 27 H 0.15 0.12 0.05 -0.55 8.28 8.06 2jzqA17 THR 27 HA -0.06 0.17 0.49 -0.75 4.39 4.24 2jzqA17 THR 27 HB -0.07 0.10 0.06 -0.04 4.32 4.37 2jzqA17 THR 27 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 2jzqA17 ASP 28 H -0.07 0.15 -0.06 -0.55 8.40 7.88 2jzqA17 ASP 28 HA -0.09 -0.13 0.22 -0.75 4.63 3.88 2jzqA17 ASP 28 HB2 -0.05 -0.08 0.05 -0.04 2.71 2.59 2jzqA17 ASP 28 HB3 -0.10 0.21 0.29 -0.04 2.70 3.06 2jzqA17 PRO 29 HA -0.03 0.15 0.44 -0.51 4.44 4.49 2jzqA17 PRO 29 HB2 -0.02 0.06 0.11 -0.04 2.28 2.39 2jzqA17 PRO 29 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 2jzqA17 PRO 29 HG2 -0.03 0.11 0.01 -0.04 2.03 2.08 2jzqA17 PRO 29 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2jzqA17 PRO 29 HD2 -0.06 -0.02 -0.19 -0.04 3.68 3.38 2jzqA17 PRO 29 HD3 -0.06 0.05 0.01 -0.04 3.65 3.62 2jzqA17 THR 30 H -0.03 -0.08 -0.70 -0.55 8.28 6.91 2jzqA17 THR 30 HA -0.02 0.24 0.81 -0.75 4.39 4.67 2jzqA17 THR 30 HB -0.02 -0.09 0.03 -0.04 4.32 4.21 2jzqA17 THR 30 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.18 2jzqA17 GLY 31 H -0.02 0.09 -0.14 -0.55 8.43 7.81 2jzqA17 GLY 31 HA2 -0.01 0.09 0.35 -0.51 4.01 3.93 2jzqA17 GLY 31 HA3 -0.00 0.12 0.41 -0.51 4.01 4.03 2jzqA17 GLY 32 H -0.00 0.18 0.02 -0.55 8.43 8.08 2jzqA17 GLY 32 HA2 0.01 0.09 0.63 -0.51 4.01 4.23 2jzqA17 GLY 32 HA3 0.00 0.07 0.32 -0.51 4.01 3.89 2jzqA17 GLY 33 H 0.01 0.20 0.18 -0.55 8.43 8.27 2jzqA17 GLY 33 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 2jzqA17 GLY 33 HA3 -0.00 0.08 0.32 -0.51 4.01 3.90 2jzqA17 PRO 34 HA -0.04 0.22 0.37 -0.51 4.44 4.48 2jzqA17 PRO 34 HB2 -0.06 -0.05 -0.04 -0.04 2.28 2.09 2jzqA17 PRO 34 HB3 -0.04 -0.27 -0.05 -0.04 2.02 1.62 2jzqA17 PRO 34 HG2 -0.10 0.14 0.12 -0.04 2.03 2.15 2jzqA17 PRO 34 HG3 -0.04 0.23 -0.02 -0.04 2.03 2.17 2jzqA17 PRO 34 HD2 -0.06 0.05 0.10 -0.04 3.68 3.73 2jzqA17 PRO 34 HD3 -0.02 0.35 -0.32 -0.04 3.65 3.62 2jzqA17 ARG 35 H -0.13 0.23 -0.10 -0.55 8.46 7.91 2jzqA17 ARG 35 HA -0.10 0.25 0.67 -0.75 4.34 4.40 2jzqA17 ARG 35 HB2 -0.26 0.00 0.14 -0.04 1.90 1.73 2jzqA17 ARG 35 HB3 -0.24 0.14 -0.21 -0.04 1.80 1.45 2jzqA17 ARG 35 HG2 -0.27 -0.08 -0.13 -0.04 1.67 1.16 2jzqA17 ARG 35 HG3 -0.44 -0.15 0.02 -0.04 1.67 1.06 2jzqA17 ARG 35 HD2 -1.93 -0.05 0.02 -0.04 3.22 1.22 2jzqA17 ARG 35 HD3 -0.70 0.24 -0.02 -0.04 3.22 2.71 2jzqA17 ARG 36 H -0.07 0.38 -1.23 -0.55 8.46 6.99 2jzqA17 ARG 36 HA -0.04 -0.12 0.17 -0.75 4.34 3.59 2jzqA17 ARG 36 HB2 -0.06 0.01 -0.05 -0.04 1.90 1.76 2jzqA17 ARG 36 HB3 -0.04 0.07 0.04 -0.04 1.80 1.84 2jzqA17 ARG 36 HG2 -0.04 0.39 0.09 -0.04 1.67 2.07 2jzqA17 ARG 36 HG3 -0.04 -0.17 -0.13 -0.04 1.67 1.29 2jzqA17 ARG 36 HD2 -0.05 -0.02 -0.12 -0.04 3.22 2.99 2jzqA17 ARG 36 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.16 2jzqA17 GLY 37 H -0.06 0.09 -0.87 -0.55 8.43 7.04 2jzqA17 GLY 37 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 2jzqA17 GLY 37 HA3 0.03 0.06 0.25 -0.51 4.01 3.85 2jzqA17 ILE 38 H -0.24 0.49 -0.19 -0.55 8.25 7.76 2jzqA17 ILE 38 HA -0.05 0.10 0.71 -0.75 4.18 4.18 2jzqA17 ILE 38 HB -0.27 -0.06 0.04 -0.04 1.89 1.56 2jzqA17 ILE 38 HG12 -3.38 0.07 -0.01 -0.04 1.49 -1.87 2jzqA17 ILE 38 HG13 -0.98 -0.11 0.02 -0.04 1.21 0.10 2jzqA17 ILE 38 HG23 -0.13 0.01 -0.07 -0.04 0.93 0.69 2jzqA17 ILE 38 HD13 -0.47 -0.00 0.08 -0.04 0.88 0.44 2jzqA17 VAL 39 H -0.14 0.33 0.00 -0.55 8.24 7.88 2jzqA17 VAL 39 HA 0.07 -0.02 0.32 -0.75 4.13 3.74 2jzqA17 VAL 39 HB -0.06 -0.08 -0.30 -0.04 2.12 1.65 2jzqA17 VAL 39 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 2jzqA17 VAL 39 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 2jzqA17 GLU 40 H -0.00 0.48 -0.31 -0.55 8.60 8.22 2jzqA17 GLU 40 HA 0.13 0.11 0.75 -0.75 4.29 4.52 2jzqA17 GLU 40 HB2 -0.12 -0.10 0.03 -0.04 2.09 1.86 2jzqA17 GLU 40 HB3 -0.07 0.21 -0.04 -0.04 1.99 2.05 2jzqA17 GLU 40 HG2 -0.17 0.03 -0.14 -0.04 2.34 2.01 2jzqA17 GLU 40 HG3 -0.75 -0.02 0.13 -0.04 2.34 1.66 2jzqA17 GLN 41 H 0.05 0.20 -0.50 -0.55 8.47 7.68 2jzqA17 GLN 41 HA 0.06 0.08 0.66 -0.75 4.36 4.40 2jzqA17 GLN 41 HB2 0.06 0.11 0.22 -0.04 2.15 2.50 2jzqA17 GLN 41 HB3 0.07 -0.04 0.44 -0.04 2.02 2.45 2jzqA17 GLN 41 HG2 0.06 -0.14 -0.10 -0.04 2.40 2.18 2jzqA17 GLN 41 HG3 0.04 -0.05 -0.01 -0.04 2.39 2.33 2jzqA17 GLN 41 HE21 0.05 0.28 0.20 -0.04 6.97 7.46 2jzqA17 GLN 41 HE22 0.06 -0.07 0.08 -0.04 7.69 7.73 2jzqA17 CYS 42 H 0.07 0.14 0.05 -0.55 8.50 8.21 2jzqA17 CYS 42 HA 0.00 -0.04 0.04 -0.75 4.58 3.83 2jzqA17 CYS 42 HB2 0.08 -0.05 0.05 -0.04 2.97 3.01 2jzqA17 CYS 42 HB3 0.09 0.24 -0.01 -0.04 2.97 3.25 2jzqA17 CYS 43 H 0.12 0.03 -0.74 -0.55 8.50 7.35 2jzqA17 CYS 43 HA 0.06 -0.16 -0.18 -0.75 4.58 3.56 2jzqA17 CYS 43 HB2 0.09 -0.20 0.19 -0.04 2.97 3.01 2jzqA17 CYS 43 HB3 0.22 0.12 0.11 -0.04 2.97 3.38 2jzqA17 HIS 44 H 0.38 0.12 -0.34 -0.55 8.41 8.02 2jzqA17 HIS 44 HA 0.13 0.01 0.62 -0.75 4.63 4.64 2jzqA17 HIS 44 HB2 0.05 0.20 0.26 -0.04 3.26 3.74 2jzqA17 HIS 44 HB3 0.07 -0.10 0.08 -0.04 3.20 3.20 2jzqA17 HIS 44 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 2jzqA17 HIS 44 HE1 0.02 -0.08 0.01 -0.04 7.75 7.66 2jzqA17 SER 45 H 0.16 0.43 0.08 -0.55 8.46 8.58 2jzqA17 SER 45 HA 0.05 0.12 0.69 -0.75 4.49 4.60 2jzqA17 SER 45 HB2 0.06 -0.02 0.07 -0.04 3.95 4.02 2jzqA17 SER 45 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 2jzqA17 ILE 46 H -0.07 0.14 0.07 -0.55 8.25 7.84 2jzqA17 ILE 46 HA -0.16 0.31 0.79 -0.75 4.18 4.36 2jzqA17 ILE 46 HB -0.12 -0.10 -0.14 -0.04 1.89 1.49 2jzqA17 ILE 46 HG12 -0.19 -0.08 -0.59 -0.04 1.49 0.59 2jzqA17 ILE 46 HG13 -0.65 0.31 -0.78 -0.04 1.21 0.05 2jzqA17 ILE 46 HG23 -0.04 -0.02 0.01 -0.04 0.93 0.84 2jzqA17 ILE 46 HD13 -0.49 0.00 -0.36 -0.04 0.88 -0.01 2jzqA17 CYS 47 H 0.06 0.37 0.30 -0.55 8.50 8.68 2jzqA17 CYS 47 HA 0.03 0.17 0.67 -0.75 4.58 4.69 2jzqA17 CYS 47 HB2 -0.03 -0.10 0.17 -0.04 2.97 2.97 2jzqA17 CYS 47 HB3 0.06 0.03 -0.15 -0.04 2.97 2.87 2jzqA17 SER 48 H -0.26 0.15 0.20 -0.55 8.46 8.01 2jzqA17 SER 48 HA 0.38 0.28 0.73 -0.75 4.49 5.12 2jzqA17 SER 48 HB2 0.14 -0.03 0.00 -0.04 3.95 4.02 2jzqA17 SER 48 HB3 0.29 -0.04 0.04 -0.04 3.93 4.18 2jzqA17 LEU 49 H -0.30 0.30 0.10 -0.55 8.37 7.93 2jzqA17 LEU 49 HA -0.32 0.07 0.29 -0.75 4.35 3.63 2jzqA17 LEU 49 HB2 -0.09 -0.02 0.10 -0.04 1.64 1.59 2jzqA17 LEU 49 HB3 -0.12 0.10 -0.03 -0.04 1.64 1.55 2jzqA17 LEU 49 HG -0.26 0.05 0.04 -0.04 1.64 1.43 2jzqA17 LEU 49 HD13 -1.05 -0.01 0.02 -0.04 0.93 -0.15 2jzqA17 LEU 49 HD23 -0.10 0.04 0.00 -0.04 0.89 0.79 2jzqA17 TYR 50 H 0.05 0.03 -0.51 -0.55 8.29 7.32 2jzqA17 TYR 50 HA -0.06 0.15 0.42 -0.75 4.56 4.30 2jzqA17 TYR 50 HB2 -0.03 0.08 0.04 -0.04 3.06 3.11 2jzqA17 TYR 50 HB3 -0.02 -0.00 0.06 -0.04 2.98 2.98 2jzqA17 TYR 50 HD2 -0.02 0.02 -0.22 -0.04 7.15 6.88 2jzqA17 TYR 50 HE2 -0.00 0.04 -0.04 -0.04 6.85 6.81 2jzqA17 GLN 51 H -1.51 0.13 -0.03 -0.55 8.47 6.51 2jzqA17 GLN 51 HA -0.46 0.12 0.47 -0.75 4.36 3.74 2jzqA17 GLN 51 HB2 -0.82 0.05 0.15 -0.04 2.15 1.49 2jzqA17 GLN 51 HB3 -0.73 -0.26 0.29 -0.04 2.02 1.28 2jzqA17 GLN 51 HG2 -0.03 -0.06 -0.09 -0.04 2.40 2.17 2jzqA17 GLN 51 HG3 -0.41 0.03 -0.13 -0.04 2.39 1.83 2jzqA17 GLN 51 HE21 0.30 -0.03 -0.07 -0.04 6.97 7.13 2jzqA17 GLN 51 HE22 0.11 0.05 0.02 -0.04 7.69 7.84 2jzqA17 LEU 52 H -0.32 0.56 -0.17 -0.55 8.37 7.89 2jzqA17 LEU 52 HA 0.10 0.05 0.45 -0.75 4.35 4.20 2jzqA17 LEU 52 HB2 -0.16 0.05 -0.09 -0.04 1.64 1.40 2jzqA17 LEU 52 HB3 0.01 0.00 -0.05 -0.04 1.64 1.56 2jzqA17 LEU 52 HG 0.08 -0.06 -0.15 -0.04 1.64 1.48 2jzqA17 LEU 52 HD13 -0.21 -0.02 -0.43 -0.04 0.93 0.23 2jzqA17 LEU 52 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 2jzqA17 GLU 53 H -0.19 0.29 -0.57 -0.55 8.60 7.58 2jzqA17 GLU 53 HA -0.07 0.01 0.37 -0.75 4.29 3.85 2jzqA17 GLU 53 HB2 -0.05 0.05 0.16 -0.04 2.09 2.21 2jzqA17 GLU 53 HB3 -0.04 0.18 0.17 -0.04 1.99 2.26 2jzqA17 GLU 53 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.22 2jzqA17 GLU 53 HG3 -0.03 -0.02 0.12 -0.04 2.34 2.37 2jzqA17 ASN 54 H -0.25 0.29 -0.54 -0.55 8.53 7.47 2jzqA17 ASN 54 HA -0.06 0.14 0.62 -0.75 4.76 4.71 2jzqA17 ASN 54 HB2 -0.32 0.11 0.12 -0.04 2.88 2.76 2jzqA17 ASN 54 HB3 -0.16 -0.04 0.05 -0.04 2.79 2.61 2jzqA17 ASN 54 HD21 -0.04 0.04 0.03 -0.04 7.03 7.02 2jzqA17 ASN 54 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 2jzqA17 TYR 55 H -0.18 0.25 -0.46 -0.55 8.29 7.35 2jzqA17 TYR 55 HA -0.01 0.08 0.61 -0.75 4.56 4.48 2jzqA17 TYR 55 HB2 -0.06 0.10 0.14 -0.04 3.06 3.20 2jzqA17 TYR 55 HB3 -0.04 -0.07 0.13 -0.04 2.98 2.96 2jzqA17 TYR 55 HD2 0.00 0.01 -0.04 -0.04 7.15 7.08 2jzqA17 TYR 55 HE2 -0.01 -0.05 -0.11 -0.04 6.85 6.64 2jzqA17 CYS 56 H -0.06 0.13 -0.68 -0.55 8.50 7.34 2jzqA17 CYS 56 HA -0.37 -0.05 0.57 -0.75 4.58 3.98 2jzqA17 CYS 56 HB2 -0.04 0.22 -0.01 -0.04 2.97 3.11 2jzqA17 CYS 56 HB3 -0.01 -0.07 -0.02 -0.04 2.97 2.83 2jzqA17 ASN 57 H 0.03 0.16 -0.14 -0.55 8.53 8.03 2jzqA17 ASN 57 HA 0.38 0.01 0.13 -0.75 4.76 4.54 2jzqA17 ASN 57 HB2 0.12 0.39 0.27 -0.04 2.88 3.62 2jzqA17 ASN 57 HB3 0.08 -0.09 0.10 -0.04 2.79 2.83 2jzqA17 ASN 57 HD21 0.08 0.07 0.09 -0.04 7.03 7.24 2jzqA17 ASN 57 HD22 0.06 -0.10 0.04 -0.04 7.74 7.70