============================================================================= 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 8.185 1.701 -3.756 -99.200 -91.000 HIS 5 0.900 3.588 12.809 -3.884 -99.200 -91.000 TYR 16 0.840 3.057 -7.716 -7.360 -99.200 -91.000 PHE 24 1.000 -3.648 -6.146 -2.101 -99.200 -91.000 PHE 25 1.000 -6.312 -5.935 4.365 -99.200 -91.000 TYR 26 0.840 -7.161 -0.516 -2.084 -99.200 -91.000 HIS 44 0.900 -4.360 13.086 -2.183 -99.200 -91.000 TYR 50 0.840 8.742 0.468 9.231 -99.200 -91.000 TYR 55 0.840 -2.024 1.265 5.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA9 PHE 1 HA 0.01 -0.04 0.19 -0.75 4.62 4.02 2jzqA9 PHE 1 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 2jzqA9 PHE 1 HB3 0.03 -0.10 -0.00 -0.04 3.06 2.94 2jzqA9 PHE 1 HD2 0.02 -0.06 0.05 -0.04 7.28 7.25 2jzqA9 PHE 1 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 2jzqA9 PHE 1 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 2jzqA9 VAL 2 H -0.59 0.10 0.10 -0.55 8.24 7.30 2jzqA9 VAL 2 HA -0.03 0.19 0.78 -0.75 4.13 4.32 2jzqA9 VAL 2 HB -0.07 -0.12 0.16 -0.04 2.12 2.06 2jzqA9 VAL 2 HG13 -0.03 0.08 -0.33 -0.04 0.97 0.65 2jzqA9 VAL 2 HG23 -0.19 0.01 -0.15 -0.04 0.95 0.57 2jzqA9 ASN 3 H -0.06 0.14 0.11 -0.55 8.53 8.18 2jzqA9 ASN 3 HA -0.05 0.21 0.70 -0.75 4.76 4.86 2jzqA9 ASN 3 HB2 -0.03 0.01 0.20 -0.04 2.88 3.02 2jzqA9 ASN 3 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 2jzqA9 ASN 3 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 2jzqA9 ASN 3 HD22 -0.02 0.02 0.06 -0.04 7.74 7.76 2jzqA9 GLN 4 H -0.11 0.29 0.33 -0.55 8.47 8.44 2jzqA9 GLN 4 HA 0.02 0.23 0.89 -0.75 4.36 4.74 2jzqA9 GLN 4 HB2 -0.05 -0.01 0.09 -0.04 2.15 2.14 2jzqA9 GLN 4 HB3 -0.23 -0.05 -0.24 -0.04 2.02 1.47 2jzqA9 GLN 4 HG2 -0.00 0.10 -0.56 -0.04 2.40 1.90 2jzqA9 GLN 4 HG3 -0.18 -0.04 -0.12 -0.04 2.39 2.02 2jzqA9 GLN 4 HE21 -1.53 -0.07 -0.00 -0.04 6.97 5.32 2jzqA9 GLN 4 HE22 -0.34 0.00 0.08 -0.04 7.69 7.40 2jzqA9 HIS 5 H 0.19 0.08 0.14 -0.55 8.41 8.27 2jzqA9 HIS 5 HA 0.02 0.54 0.91 -0.75 4.63 5.35 2jzqA9 HIS 5 HB2 -0.01 -0.21 0.26 -0.04 3.26 3.26 2jzqA9 HIS 5 HB3 -0.01 0.14 0.15 -0.04 3.20 3.43 2jzqA9 HIS 5 HD2 -0.02 -0.20 -0.03 -0.04 6.97 6.68 2jzqA9 HIS 5 HE1 0.01 0.00 0.19 -0.04 7.75 7.92 2jzqA9 LEU 6 H 0.05 0.33 0.08 -0.55 8.37 8.28 2jzqA9 LEU 6 HA 0.11 0.07 0.81 -0.75 4.35 4.59 2jzqA9 LEU 6 HB2 0.13 0.03 -0.08 -0.04 1.64 1.69 2jzqA9 LEU 6 HB3 0.13 -0.06 -0.25 -0.04 1.64 1.43 2jzqA9 LEU 6 HG 0.16 -0.19 -0.40 -0.04 1.64 1.16 2jzqA9 LEU 6 HD13 0.17 -0.00 -0.23 -0.04 0.93 0.82 2jzqA9 LEU 6 HD23 0.35 -0.01 -0.09 -0.04 0.89 1.10 2jzqA9 CYS 7 H 0.08 0.07 0.08 -0.55 8.50 8.19 2jzqA9 CYS 7 HA 0.09 0.30 0.82 -0.75 4.58 5.03 2jzqA9 CYS 7 HB2 0.05 -0.11 0.04 -0.04 2.97 2.91 2jzqA9 CYS 7 HB3 0.06 -0.03 0.11 -0.04 2.97 3.06 2jzqA9 GLY 8 H 0.11 0.22 0.09 -0.55 8.43 8.30 2jzqA9 GLY 8 HA2 0.25 0.07 0.30 -0.51 4.01 4.12 2jzqA9 GLY 8 HA3 0.14 0.10 0.31 -0.51 4.01 4.05 2jzqA9 SER 9 H 0.05 0.04 -0.46 -0.55 8.46 7.55 2jzqA9 SER 9 HA 0.01 0.12 0.45 -0.75 4.49 4.31 2jzqA9 SER 9 HB2 0.03 -0.06 0.13 -0.04 3.95 4.00 2jzqA9 SER 9 HB3 0.02 0.08 0.02 -0.04 3.93 4.01 2jzqA9 ASP 10 H 0.06 0.08 0.07 -0.55 8.40 8.07 2jzqA9 ASP 10 HA 0.08 0.08 0.44 -0.75 4.63 4.48 2jzqA9 ASP 10 HB2 0.10 -0.15 0.20 -0.04 2.71 2.81 2jzqA9 ASP 10 HB3 0.15 0.03 0.10 -0.04 2.70 2.94 2jzqA9 LEU 11 H 0.09 0.59 -0.86 -0.55 8.37 7.64 2jzqA9 LEU 11 HA 0.14 0.00 0.25 -0.75 4.35 3.99 2jzqA9 LEU 11 HB2 0.16 -0.02 -0.54 -0.04 1.64 1.19 2jzqA9 LEU 11 HB3 0.25 0.08 -0.15 -0.04 1.64 1.78 2jzqA9 LEU 11 HG 0.14 -0.02 -0.16 -0.04 1.64 1.57 2jzqA9 LEU 11 HD13 0.10 -0.05 -0.52 -0.04 0.93 0.42 2jzqA9 LEU 11 HD23 0.16 -0.00 -0.16 -0.04 0.89 0.84 2jzqA9 VAL 12 H 0.05 0.64 -0.02 -0.55 8.24 8.35 2jzqA9 VAL 12 HA -0.08 0.05 0.39 -0.75 4.13 3.74 2jzqA9 VAL 12 HB -0.17 -0.02 0.02 -0.04 2.12 1.92 2jzqA9 VAL 12 HG13 -0.05 -0.01 0.03 -0.04 0.97 0.90 2jzqA9 VAL 12 HG23 -0.04 0.08 0.20 -0.04 0.95 1.14 2jzqA9 GLU 13 H 0.03 0.27 -0.52 -0.55 8.60 7.83 2jzqA9 GLU 13 HA 0.17 0.09 0.42 -0.75 4.29 4.22 2jzqA9 GLU 13 HB2 0.06 0.04 0.11 -0.04 2.09 2.25 2jzqA9 GLU 13 HB3 0.06 0.04 0.08 -0.04 1.99 2.13 2jzqA9 GLU 13 HG2 0.08 0.01 -0.06 -0.04 2.34 2.33 2jzqA9 GLU 13 HG3 0.20 0.01 0.01 -0.04 2.34 2.52 2jzqA9 ALA 14 H 0.04 0.81 0.03 -0.55 8.40 8.73 2jzqA9 ALA 14 HA -0.36 0.01 0.35 -0.75 4.34 3.59 2jzqA9 ALA 14 HB3 0.10 0.05 0.06 -0.04 1.41 1.57 2jzqA9 LEU 15 H 0.03 0.82 -0.22 -0.55 8.37 8.45 2jzqA9 LEU 15 HA 0.05 0.01 0.34 -0.75 4.35 3.99 2jzqA9 LEU 15 HB2 0.04 0.22 0.15 -0.04 1.64 2.01 2jzqA9 LEU 15 HB3 -0.05 -0.04 -0.06 -0.04 1.64 1.44 2jzqA9 LEU 15 HG 0.23 -0.11 -0.03 -0.04 1.64 1.69 2jzqA9 LEU 15 HD13 0.42 0.00 -0.12 -0.04 0.93 1.20 2jzqA9 LEU 15 HD23 0.42 0.09 -0.17 -0.04 0.89 1.19 2jzqA9 TYR 16 H -0.08 0.61 -0.33 -0.55 8.29 7.94 2jzqA9 TYR 16 HA -0.31 -0.16 0.39 -0.75 4.56 3.72 2jzqA9 TYR 16 HB2 -0.29 -0.08 0.15 -0.04 3.06 2.81 2jzqA9 TYR 16 HB3 -0.18 0.00 0.41 -0.04 2.98 3.17 2jzqA9 TYR 16 HD2 -0.12 -0.08 0.08 -0.04 7.15 6.99 2jzqA9 TYR 16 HE2 -0.06 -0.01 0.01 -0.04 6.85 6.75 2jzqA9 LEU 17 H -0.20 0.32 -1.00 -0.55 8.37 6.94 2jzqA9 LEU 17 HA -0.49 0.05 0.57 -0.75 4.35 3.73 2jzqA9 LEU 17 HB2 -0.33 0.14 0.23 -0.04 1.64 1.63 2jzqA9 LEU 17 HB3 -0.33 -0.07 0.09 -0.04 1.64 1.29 2jzqA9 LEU 17 HG -0.30 -0.01 -0.01 -0.04 1.64 1.27 2jzqA9 LEU 17 HD13 -0.45 0.01 -0.11 -0.04 0.93 0.35 2jzqA9 LEU 17 HD23 -0.43 -0.04 -0.07 -0.04 0.89 0.32 2jzqA9 VAL 18 H -0.17 0.72 0.23 -0.55 8.24 8.47 2jzqA9 VAL 18 HA -0.10 -0.02 0.32 -0.75 4.13 3.58 2jzqA9 VAL 18 HB -0.02 0.03 -0.14 -0.04 2.12 1.94 2jzqA9 VAL 18 HG13 -0.03 0.02 0.05 -0.04 0.97 0.96 2jzqA9 VAL 18 HG23 -0.02 -0.02 -0.00 -0.04 0.95 0.87 2jzqA9 CYS 19 H -0.09 0.53 -0.67 -0.55 8.50 7.72 2jzqA9 CYS 19 HA -0.02 0.10 0.71 -0.75 4.58 4.62 2jzqA9 CYS 19 HB2 -0.00 0.45 0.07 -0.04 2.97 3.45 2jzqA9 CYS 19 HB3 0.03 -0.23 0.08 -0.04 2.97 2.82 2jzqA9 GLY 20 H -0.07 0.22 0.02 -0.55 8.43 8.06 2jzqA9 GLY 20 HA2 -0.10 0.09 0.45 -0.51 4.01 3.95 2jzqA9 GLY 20 HA3 -0.11 0.13 0.45 -0.51 4.01 3.96 2jzqA9 GLU 21 H 0.01 -0.19 -0.74 -0.55 8.60 7.13 2jzqA9 GLU 21 HA 0.04 0.01 0.30 -0.75 4.29 3.88 2jzqA9 GLU 21 HB2 0.01 0.18 0.42 -0.04 2.09 2.66 2jzqA9 GLU 21 HB3 -0.01 0.03 -0.35 -0.04 1.99 1.62 2jzqA9 GLU 21 HG2 -0.00 -0.00 -0.25 -0.04 2.34 2.05 2jzqA9 GLU 21 HG3 0.01 -0.05 0.08 -0.04 2.34 2.34 2jzqA9 ARG 22 H -0.00 0.27 -0.04 -0.55 8.46 8.14 2jzqA9 ARG 22 HA -0.01 0.09 0.36 -0.75 4.34 4.03 2jzqA9 ARG 22 HB2 -0.01 0.02 0.18 -0.04 1.90 2.04 2jzqA9 ARG 22 HB3 -0.03 -0.04 -0.07 -0.04 1.80 1.62 2jzqA9 ARG 22 HG2 -0.03 -0.01 0.08 -0.04 1.67 1.68 2jzqA9 ARG 22 HG3 -0.03 0.10 0.09 -0.04 1.67 1.79 2jzqA9 ARG 22 HD2 -0.05 0.02 -0.00 -0.04 3.22 3.14 2jzqA9 ARG 22 HD3 -0.05 -0.01 0.07 -0.04 3.22 3.19 2jzqA9 GLY 23 H 0.06 -0.19 -0.76 -0.55 8.43 6.99 2jzqA9 GLY 23 HA2 0.11 -0.03 0.27 -0.51 4.01 3.85 2jzqA9 GLY 23 HA3 0.01 0.17 0.61 -0.51 4.01 4.28 2jzqA9 PHE 24 H 0.40 -0.02 0.02 -0.55 8.34 8.18 2jzqA9 PHE 24 HA -0.18 -0.03 0.48 -0.75 4.62 4.14 2jzqA9 PHE 24 HB2 0.11 0.10 0.09 -0.04 3.15 3.41 2jzqA9 PHE 24 HB3 0.05 -0.10 0.02 -0.04 3.06 3.00 2jzqA9 PHE 24 HD2 0.16 -0.03 -0.06 -0.04 7.28 7.31 2jzqA9 PHE 24 HE2 0.08 -0.04 -0.10 -0.04 7.38 7.28 2jzqA9 PHE 24 HZ -0.04 -0.05 -0.11 -0.04 7.32 7.08 2jzqA9 PHE 25 H -0.03 0.32 0.16 -0.55 8.34 8.24 2jzqA9 PHE 25 HA -0.94 0.05 0.41 -0.75 4.62 3.39 2jzqA9 PHE 25 HB2 -0.18 -0.21 0.07 -0.04 3.15 2.79 2jzqA9 PHE 25 HB3 -0.19 0.17 -0.20 -0.04 3.06 2.79 2jzqA9 PHE 25 HD2 -0.07 -0.12 -0.12 -0.04 7.28 6.93 2jzqA9 PHE 25 HE2 0.05 -0.06 -0.14 -0.04 7.38 7.18 2jzqA9 PHE 25 HZ 0.03 -0.10 -0.07 -0.04 7.32 7.15 2jzqA9 TYR 26 H -0.11 0.20 -0.01 -0.55 8.29 7.82 2jzqA9 TYR 26 HA -0.17 0.11 0.79 -0.75 4.56 4.54 2jzqA9 TYR 26 HB2 -0.12 -0.05 -0.15 -0.04 3.06 2.70 2jzqA9 TYR 26 HB3 -0.10 0.03 0.15 -0.04 2.98 3.01 2jzqA9 TYR 26 HD2 0.05 0.20 0.08 -0.04 7.15 7.44 2jzqA9 TYR 26 HE2 0.07 -0.05 -0.03 -0.04 6.85 6.80 2jzqA9 THR 27 H -0.55 0.12 0.03 -0.55 8.28 7.32 2jzqA9 THR 27 HA -0.33 0.11 0.51 -0.75 4.39 3.92 2jzqA9 THR 27 HB -0.60 0.07 0.09 -0.04 4.32 3.83 2jzqA9 THR 27 HG23 -0.25 0.04 -0.03 -0.04 1.22 0.94 2jzqA9 ASP 28 H -0.16 0.05 0.07 -0.55 8.40 7.81 2jzqA9 ASP 28 HA -0.14 0.20 0.52 -0.75 4.63 4.46 2jzqA9 ASP 28 HB2 -0.07 -0.10 0.17 -0.04 2.71 2.67 2jzqA9 ASP 28 HB3 -0.13 0.22 0.46 -0.04 2.70 3.21 2jzqA9 PRO 29 HA -0.05 0.15 0.48 -0.51 4.44 4.51 2jzqA9 PRO 29 HB2 -0.03 0.05 0.18 -0.04 2.28 2.43 2jzqA9 PRO 29 HB3 -0.04 0.03 0.14 -0.04 2.02 2.11 2jzqA9 PRO 29 HG2 -0.04 0.03 0.01 -0.04 2.03 1.98 2jzqA9 PRO 29 HG3 -0.05 0.05 0.08 -0.04 2.03 2.07 2jzqA9 PRO 29 HD2 -0.09 0.13 0.13 -0.04 3.68 3.81 2jzqA9 PRO 29 HD3 -0.12 -0.00 0.22 -0.04 3.65 3.71 2jzqA9 THR 30 H -0.05 0.05 -0.85 -0.55 8.28 6.88 2jzqA9 THR 30 HA -0.03 0.21 0.87 -0.75 4.39 4.68 2jzqA9 THR 30 HB -0.03 0.01 -0.00 -0.04 4.32 4.26 2jzqA9 THR 30 HG23 -0.03 0.00 -0.28 -0.04 1.22 0.88 2jzqA9 GLY 31 H -0.04 0.24 0.07 -0.55 8.43 8.16 2jzqA9 GLY 31 HA2 -0.02 0.09 0.26 -0.51 4.01 3.83 2jzqA9 GLY 31 HA3 -0.02 0.08 0.40 -0.51 4.01 3.96 2jzqA9 GLY 32 H -0.01 0.13 0.08 -0.55 8.43 8.09 2jzqA9 GLY 32 HA2 0.00 0.03 0.33 -0.51 4.01 3.87 2jzqA9 GLY 32 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.84 2jzqA9 GLY 33 H -0.01 0.06 0.22 -0.55 8.43 8.16 2jzqA9 GLY 33 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 2jzqA9 GLY 33 HA3 -0.02 -0.11 0.47 -0.51 4.01 3.83 2jzqA9 PRO 34 HA -0.10 0.07 0.47 -0.51 4.44 4.38 2jzqA9 PRO 34 HB2 -0.23 0.26 0.06 -0.04 2.28 2.32 2jzqA9 PRO 34 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 2jzqA9 PRO 34 HG2 0.00 -0.05 0.07 -0.04 2.03 2.01 2jzqA9 PRO 34 HG3 0.20 0.06 0.09 -0.04 2.03 2.34 2jzqA9 PRO 34 HD2 0.02 -0.09 0.24 -0.04 3.68 3.80 2jzqA9 PRO 34 HD3 0.04 0.28 0.20 -0.04 3.65 4.12 2jzqA9 ARG 35 H -0.21 -0.00 -0.32 -0.55 8.46 7.38 2jzqA9 ARG 35 HA -0.25 0.22 0.60 -0.75 4.34 4.16 2jzqA9 ARG 35 HB2 -0.67 -0.00 -0.06 -0.04 1.90 1.13 2jzqA9 ARG 35 HB3 -0.48 -0.13 0.18 -0.04 1.80 1.32 2jzqA9 ARG 35 HG2 -0.39 -0.02 0.04 -0.04 1.67 1.26 2jzqA9 ARG 35 HG3 -0.48 0.57 -0.37 -0.04 1.67 1.35 2jzqA9 ARG 35 HD2 -0.68 -0.20 0.08 -0.04 3.22 2.38 2jzqA9 ARG 35 HD3 -1.78 -0.05 -0.05 -0.04 3.22 1.31 2jzqA9 ARG 36 H -0.11 0.41 -0.27 -0.55 8.46 7.94 2jzqA9 ARG 36 HA -0.05 -0.14 0.41 -0.75 4.34 3.81 2jzqA9 ARG 36 HB2 -0.06 0.08 0.10 -0.04 1.90 1.98 2jzqA9 ARG 36 HB3 -0.03 -0.03 0.21 -0.04 1.80 1.91 2jzqA9 ARG 36 HG2 -0.05 0.10 0.10 -0.04 1.67 1.78 2jzqA9 ARG 36 HG3 -0.07 0.03 0.06 -0.04 1.67 1.65 2jzqA9 ARG 36 HD2 -0.05 -0.04 -0.15 -0.04 3.22 2.93 2jzqA9 ARG 36 HD3 -0.06 -0.01 -0.38 -0.04 3.22 2.72 2jzqA9 GLY 37 H -0.10 0.07 -0.79 -0.55 8.43 7.07 2jzqA9 GLY 37 HA2 -0.03 0.11 0.34 -0.51 4.01 3.91 2jzqA9 GLY 37 HA3 -0.02 0.07 0.26 -0.51 4.01 3.81 2jzqA9 ILE 38 H -0.17 0.26 -0.04 -0.55 8.25 7.75 2jzqA9 ILE 38 HA 0.02 0.16 0.72 -0.75 4.18 4.33 2jzqA9 ILE 38 HB 0.05 0.05 0.01 -0.04 1.89 1.97 2jzqA9 ILE 38 HG12 -0.02 -0.12 -0.08 -0.04 1.49 1.23 2jzqA9 ILE 38 HG13 0.01 0.02 -0.08 -0.04 1.21 1.12 2jzqA9 ILE 38 HG23 -1.18 0.03 0.09 -0.04 0.93 -0.17 2jzqA9 ILE 38 HD13 -0.35 0.01 -0.23 -0.04 0.88 0.27 2jzqA9 VAL 39 H -0.15 1.03 0.10 -0.55 8.24 8.67 2jzqA9 VAL 39 HA 0.02 0.11 0.39 -0.75 4.13 3.89 2jzqA9 VAL 39 HB -0.09 -0.09 -0.78 -0.04 2.12 1.12 2jzqA9 VAL 39 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.86 2jzqA9 VAL 39 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 2jzqA9 GLU 40 H -0.02 0.15 0.15 -0.55 8.60 8.33 2jzqA9 GLU 40 HA 0.20 -0.00 0.38 -0.75 4.29 4.11 2jzqA9 GLU 40 HB2 -0.10 -0.20 0.18 -0.04 2.09 1.93 2jzqA9 GLU 40 HB3 -0.13 0.19 0.02 -0.04 1.99 2.02 2jzqA9 GLU 40 HG2 -1.36 -0.03 0.13 -0.04 2.34 1.05 2jzqA9 GLU 40 HG3 -0.34 -0.03 0.04 -0.04 2.34 1.97 2jzqA9 GLN 41 H 0.02 -0.03 -1.35 -0.55 8.47 6.56 2jzqA9 GLN 41 HA 0.04 0.03 0.54 -0.75 4.36 4.21 2jzqA9 GLN 41 HB2 0.02 0.30 0.21 -0.04 2.15 2.63 2jzqA9 GLN 41 HB3 0.03 -0.06 0.28 -0.04 2.02 2.24 2jzqA9 GLN 41 HG2 0.06 -0.06 -0.00 -0.04 2.40 2.36 2jzqA9 GLN 41 HG3 0.02 -0.06 -0.22 -0.04 2.39 2.09 2jzqA9 GLN 41 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 2jzqA9 GLN 41 HE22 0.05 0.02 0.06 -0.04 7.69 7.78 2jzqA9 CYS 42 H 0.05 0.51 0.12 -0.55 8.50 8.64 2jzqA9 CYS 42 HA 0.00 -0.11 0.16 -0.75 4.58 3.88 2jzqA9 CYS 42 HB2 0.07 0.07 0.15 -0.04 2.97 3.23 2jzqA9 CYS 42 HB3 0.09 -0.19 0.11 -0.04 2.97 2.93 2jzqA9 CYS 43 H 0.11 0.32 -0.42 -0.55 8.50 7.96 2jzqA9 CYS 43 HA 0.08 -0.15 -0.08 -0.75 4.58 3.67 2jzqA9 CYS 43 HB2 0.11 -0.10 0.10 -0.04 2.97 3.04 2jzqA9 CYS 43 HB3 0.23 -0.04 -0.00 -0.04 2.97 3.11 2jzqA9 HIS 44 H 0.38 0.19 -0.32 -0.55 8.41 8.10 2jzqA9 HIS 44 HA 0.15 -0.00 0.65 -0.75 4.63 4.67 2jzqA9 HIS 44 HB2 0.03 0.15 0.34 -0.04 3.26 3.74 2jzqA9 HIS 44 HB3 0.05 -0.12 0.10 -0.04 3.20 3.19 2jzqA9 HIS 44 HD2 0.03 -0.02 0.03 -0.04 6.97 6.97 2jzqA9 HIS 44 HE1 0.02 -0.12 -0.01 -0.04 7.75 7.60 2jzqA9 SER 45 H 0.11 0.21 0.19 -0.55 8.46 8.42 2jzqA9 SER 45 HA -0.06 0.07 0.61 -0.75 4.49 4.36 2jzqA9 SER 45 HB2 0.02 -0.04 0.11 -0.04 3.95 4.01 2jzqA9 SER 45 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 2jzqA9 ILE 46 H -0.08 0.12 0.08 -0.55 8.25 7.83 2jzqA9 ILE 46 HA -0.16 0.26 0.65 -0.75 4.18 4.18 2jzqA9 ILE 46 HB -0.13 -0.12 -0.20 -0.04 1.89 1.40 2jzqA9 ILE 46 HG12 -0.14 -0.21 -0.58 -0.04 1.49 0.51 2jzqA9 ILE 46 HG13 -0.64 0.37 -0.36 -0.04 1.21 0.54 2jzqA9 ILE 46 HG23 -0.06 -0.04 0.00 -0.04 0.93 0.79 2jzqA9 ILE 46 HD13 -0.40 0.01 -0.31 -0.04 0.88 0.13 2jzqA9 CYS 47 H -0.00 0.36 0.30 -0.55 8.50 8.61 2jzqA9 CYS 47 HA 0.05 0.14 0.63 -0.75 4.58 4.66 2jzqA9 CYS 47 HB2 0.15 -0.02 0.03 -0.04 2.97 3.09 2jzqA9 CYS 47 HB3 0.13 -0.00 0.16 -0.04 2.97 3.22 2jzqA9 SER 48 H 0.15 0.13 0.22 -0.55 8.46 8.41 2jzqA9 SER 48 HA 0.24 0.29 0.70 -0.75 4.49 4.97 2jzqA9 SER 48 HB2 0.16 -0.17 -0.03 -0.04 3.95 3.88 2jzqA9 SER 48 HB3 0.14 0.15 0.02 -0.04 3.93 4.20 2jzqA9 LEU 49 H 0.27 0.32 0.12 -0.55 8.37 8.54 2jzqA9 LEU 49 HA 0.07 0.06 0.30 -0.75 4.35 4.02 2jzqA9 LEU 49 HB2 0.10 -0.00 0.09 -0.04 1.64 1.78 2jzqA9 LEU 49 HB3 0.01 0.10 -0.04 -0.04 1.64 1.66 2jzqA9 LEU 49 HG -0.14 0.04 0.05 -0.04 1.64 1.55 2jzqA9 LEU 49 HD13 -0.12 -0.02 0.07 -0.04 0.93 0.82 2jzqA9 LEU 49 HD23 -0.01 0.05 0.01 -0.04 0.89 0.90 2jzqA9 TYR 50 H 0.23 0.03 -0.59 -0.55 8.29 7.41 2jzqA9 TYR 50 HA 0.01 0.13 0.36 -0.75 4.56 4.30 2jzqA9 TYR 50 HB2 0.03 0.03 0.05 -0.04 3.06 3.13 2jzqA9 TYR 50 HB3 0.03 -0.10 0.05 -0.04 2.98 2.92 2jzqA9 TYR 50 HD2 0.00 -0.01 -0.17 -0.04 7.15 6.93 2jzqA9 TYR 50 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 2jzqA9 GLN 51 H 0.24 0.12 -0.04 -0.55 8.47 8.25 2jzqA9 GLN 51 HA 0.07 0.14 0.53 -0.75 4.36 4.35 2jzqA9 GLN 51 HB2 0.16 -0.14 0.21 -0.04 2.15 2.34 2jzqA9 GLN 51 HB3 0.11 0.04 0.06 -0.04 2.02 2.19 2jzqA9 GLN 51 HG2 0.25 -0.06 0.01 -0.04 2.40 2.56 2jzqA9 GLN 51 HG3 0.11 0.00 0.08 -0.04 2.39 2.54 2jzqA9 GLN 51 HE21 0.09 -0.01 -0.02 -0.04 6.97 6.99 2jzqA9 GLN 51 HE22 0.08 0.03 -0.01 -0.04 7.69 7.75 2jzqA9 LEU 52 H 0.14 0.64 -0.08 -0.55 8.37 8.53 2jzqA9 LEU 52 HA 0.39 0.03 0.38 -0.75 4.35 4.40 2jzqA9 LEU 52 HB2 0.13 -0.01 -0.11 -0.04 1.64 1.61 2jzqA9 LEU 52 HB3 0.16 0.01 -0.11 -0.04 1.64 1.66 2jzqA9 LEU 52 HG 0.31 -0.02 -0.09 -0.04 1.64 1.79 2jzqA9 LEU 52 HD13 0.21 0.02 -0.29 -0.04 0.93 0.83 2jzqA9 LEU 52 HD23 0.19 -0.00 -0.12 -0.04 0.89 0.91 2jzqA9 GLU 53 H -0.01 0.41 -0.63 -0.55 8.60 7.82 2jzqA9 GLU 53 HA -0.02 0.00 0.37 -0.75 4.29 3.89 2jzqA9 GLU 53 HB2 -0.11 0.17 0.17 -0.04 2.09 2.28 2jzqA9 GLU 53 HB3 -0.19 0.06 0.04 -0.04 1.99 1.86 2jzqA9 GLU 53 HG2 -0.11 -0.04 0.02 -0.04 2.34 2.17 2jzqA9 GLU 53 HG3 -0.07 0.02 0.11 -0.04 2.34 2.36 2jzqA9 ASN 54 H -0.15 0.36 -0.58 -0.55 8.53 7.61 2jzqA9 ASN 54 HA -0.11 0.14 0.63 -0.75 4.76 4.66 2jzqA9 ASN 54 HB2 -0.36 0.18 0.14 -0.04 2.88 2.80 2jzqA9 ASN 54 HB3 -0.26 -0.05 0.07 -0.04 2.79 2.51 2jzqA9 ASN 54 HD21 -0.12 -0.02 0.07 -0.04 7.03 6.93 2jzqA9 ASN 54 HD22 -0.11 -0.04 0.00 -0.04 7.74 7.56 2jzqA9 TYR 55 H -0.02 0.33 -0.34 -0.55 8.29 7.71 2jzqA9 TYR 55 HA 0.23 0.10 0.63 -0.75 4.56 4.77 2jzqA9 TYR 55 HB2 0.17 0.10 0.12 -0.04 3.06 3.40 2jzqA9 TYR 55 HB3 0.23 -0.05 0.15 -0.04 2.98 3.26 2jzqA9 TYR 55 HD2 0.10 0.01 -0.01 -0.04 7.15 7.21 2jzqA9 TYR 55 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.74 2jzqA9 CYS 56 H 0.09 0.11 -0.72 -0.55 8.50 7.43 2jzqA9 CYS 56 HA 0.16 -0.05 0.61 -0.75 4.58 4.55 2jzqA9 CYS 56 HB2 0.02 0.22 -0.04 -0.04 2.97 3.12 2jzqA9 CYS 56 HB3 -0.03 -0.08 -0.06 -0.04 2.97 2.77 2jzqA9 ASN 57 H -0.17 -0.01 -0.29 -0.55 8.53 7.52 2jzqA9 ASN 57 HA -0.31 0.34 0.22 -0.75 4.76 4.25 2jzqA9 ASN 57 HB2 -0.17 -0.03 0.04 -0.04 2.88 2.68 2jzqA9 ASN 57 HB3 -0.14 -0.01 -0.08 -0.04 2.79 2.52 2jzqA9 ASN 57 HD21 -0.10 -0.09 0.01 -0.04 7.03 6.82 2jzqA9 ASN 57 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.61