============================================================================= 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 8.284 2.579 -1.903 -99.200 -91.000 HIS 5 0.900 3.514 12.884 -3.467 -99.200 -91.000 TYR 16 0.840 2.717 -7.796 -7.352 -99.200 -91.000 PHE 24 1.000 -3.631 -5.981 -1.872 -99.200 -91.000 PHE 25 1.000 -5.912 -5.024 4.463 -99.200 -91.000 TYR 26 0.840 -6.882 -0.182 -1.870 -99.200 -91.000 HIS 44 0.900 -4.560 13.092 -1.524 -99.200 -91.000 TYR 50 0.840 7.247 3.214 7.716 -99.200 -91.000 TYR 55 0.840 -1.642 1.666 4.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA19 PHE 1 HA 0.01 -0.06 0.20 -0.75 4.62 4.01 2jzqA19 PHE 1 HB2 0.01 0.00 0.06 -0.04 3.15 3.17 2jzqA19 PHE 1 HB3 0.01 -0.01 0.04 -0.04 3.06 3.06 2jzqA19 PHE 1 HD2 0.01 0.01 -0.20 -0.04 7.28 7.06 2jzqA19 PHE 1 HE2 0.02 -0.10 0.02 -0.04 7.38 7.28 2jzqA19 PHE 1 HZ 0.00 0.12 -0.05 -0.04 7.32 7.36 2jzqA19 VAL 2 H -1.15 0.17 0.12 -0.55 8.24 6.83 2jzqA19 VAL 2 HA -0.15 0.08 0.53 -0.75 4.13 3.83 2jzqA19 VAL 2 HB -0.11 -0.16 0.15 -0.04 2.12 1.95 2jzqA19 VAL 2 HG13 -0.02 0.03 -0.07 -0.04 0.97 0.88 2jzqA19 VAL 2 HG23 -0.16 0.00 -0.26 -0.04 0.95 0.49 2jzqA19 ASN 3 H -0.12 0.14 0.10 -0.55 8.53 8.10 2jzqA19 ASN 3 HA -0.11 0.12 0.46 -0.75 4.76 4.47 2jzqA19 ASN 3 HB2 -0.05 -0.01 0.21 -0.04 2.88 2.99 2jzqA19 ASN 3 HB3 -0.04 0.05 0.07 -0.04 2.79 2.82 2jzqA19 ASN 3 HD21 0.02 0.04 -0.11 -0.04 7.03 6.94 2jzqA19 ASN 3 HD22 0.08 -0.03 -0.08 -0.04 7.74 7.67 2jzqA19 GLN 4 H -0.28 0.33 0.53 -0.55 8.47 8.50 2jzqA19 GLN 4 HA -0.04 0.22 0.92 -0.75 4.36 4.71 2jzqA19 GLN 4 HB2 -0.05 -0.02 0.10 -0.04 2.15 2.14 2jzqA19 GLN 4 HB3 -0.23 -0.04 -0.18 -0.04 2.02 1.52 2jzqA19 GLN 4 HG2 -0.02 0.06 -0.60 -0.04 2.40 1.80 2jzqA19 GLN 4 HG3 -0.07 -0.04 -0.08 -0.04 2.39 2.16 2jzqA19 GLN 4 HE21 0.04 -0.10 -0.12 -0.04 6.97 6.75 2jzqA19 GLN 4 HE22 0.19 0.02 0.10 -0.04 7.69 7.96 2jzqA19 HIS 5 H 0.15 0.08 0.15 -0.55 8.41 8.25 2jzqA19 HIS 5 HA 0.02 0.51 0.93 -0.75 4.63 5.33 2jzqA19 HIS 5 HB2 -0.02 -0.21 0.26 -0.04 3.26 3.26 2jzqA19 HIS 5 HB3 -0.01 0.10 0.15 -0.04 3.20 3.40 2jzqA19 HIS 5 HD2 -0.02 -0.16 -0.00 -0.04 6.97 6.74 2jzqA19 HIS 5 HE1 0.02 0.17 0.10 -0.04 7.75 8.00 2jzqA19 LEU 6 H 0.04 0.23 0.17 -0.55 8.37 8.27 2jzqA19 LEU 6 HA 0.08 0.07 0.73 -0.75 4.35 4.47 2jzqA19 LEU 6 HB2 0.13 0.04 -0.03 -0.04 1.64 1.74 2jzqA19 LEU 6 HB3 0.09 -0.08 -0.29 -0.04 1.64 1.32 2jzqA19 LEU 6 HG 0.10 -0.21 -0.42 -0.04 1.64 1.06 2jzqA19 LEU 6 HD13 0.12 0.01 -0.18 -0.04 0.93 0.84 2jzqA19 LEU 6 HD23 0.26 -0.01 -0.07 -0.04 0.89 1.03 2jzqA19 CYS 7 H 0.05 0.05 0.10 -0.55 8.50 8.15 2jzqA19 CYS 7 HA 0.07 0.28 0.79 -0.75 4.58 4.97 2jzqA19 CYS 7 HB2 0.03 -0.11 0.04 -0.04 2.97 2.89 2jzqA19 CYS 7 HB3 0.04 -0.02 0.13 -0.04 2.97 3.08 2jzqA19 GLY 8 H 0.08 0.24 0.12 -0.55 8.43 8.33 2jzqA19 GLY 8 HA2 0.15 0.05 0.32 -0.51 4.01 4.02 2jzqA19 GLY 8 HA3 0.10 0.11 0.34 -0.51 4.01 4.04 2jzqA19 SER 9 H 0.02 0.04 -0.45 -0.55 8.46 7.53 2jzqA19 SER 9 HA -0.04 0.12 0.46 -0.75 4.49 4.28 2jzqA19 SER 9 HB2 0.00 -0.08 0.16 -0.04 3.95 3.99 2jzqA19 SER 9 HB3 -0.01 0.08 0.05 -0.04 3.93 4.00 2jzqA19 ASP 10 H 0.01 0.10 0.11 -0.55 8.40 8.08 2jzqA19 ASP 10 HA 0.02 0.08 0.46 -0.75 4.63 4.44 2jzqA19 ASP 10 HB2 0.05 -0.16 0.21 -0.04 2.71 2.76 2jzqA19 ASP 10 HB3 0.08 0.03 0.11 -0.04 2.70 2.88 2jzqA19 LEU 11 H 0.01 0.64 -0.86 -0.55 8.37 7.61 2jzqA19 LEU 11 HA 0.04 0.02 0.30 -0.75 4.35 3.95 2jzqA19 LEU 11 HB2 0.05 -0.01 -0.84 -0.04 1.64 0.80 2jzqA19 LEU 11 HB3 0.00 0.08 -0.19 -0.04 1.64 1.49 2jzqA19 LEU 11 HG 0.06 0.00 -0.19 -0.04 1.64 1.47 2jzqA19 LEU 11 HD13 0.06 -0.06 -0.67 -0.04 0.93 0.21 2jzqA19 LEU 11 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 2jzqA19 VAL 12 H -0.11 0.67 0.01 -0.55 8.24 8.25 2jzqA19 VAL 12 HA -0.34 0.05 0.42 -0.75 4.13 3.51 2jzqA19 VAL 12 HB -0.27 -0.01 0.02 -0.04 2.12 1.82 2jzqA19 VAL 12 HG13 -0.27 0.00 0.03 -0.04 0.97 0.69 2jzqA19 VAL 12 HG23 -0.13 0.08 0.21 -0.04 0.95 1.07 2jzqA19 GLU 13 H -0.07 0.32 -0.38 -0.55 8.60 7.92 2jzqA19 GLU 13 HA 0.05 0.09 0.40 -0.75 4.29 4.08 2jzqA19 GLU 13 HB2 0.00 -0.04 0.17 -0.04 2.09 2.19 2jzqA19 GLU 13 HB3 0.05 0.04 -0.02 -0.04 1.99 2.01 2jzqA19 GLU 13 HG2 -0.09 -0.01 -0.02 -0.04 2.34 2.18 2jzqA19 GLU 13 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.25 2jzqA19 ALA 14 H 0.01 0.65 -0.04 -0.55 8.40 8.48 2jzqA19 ALA 14 HA -0.08 0.03 0.36 -0.75 4.34 3.90 2jzqA19 ALA 14 HB3 -0.02 0.07 0.09 -0.04 1.41 1.51 2jzqA19 LEU 15 H -0.07 0.71 -0.27 -0.55 8.37 8.18 2jzqA19 LEU 15 HA -0.05 0.01 0.35 -0.75 4.35 3.90 2jzqA19 LEU 15 HB2 -0.17 0.26 0.20 -0.04 1.64 1.89 2jzqA19 LEU 15 HB3 -0.25 -0.05 -0.06 -0.04 1.64 1.25 2jzqA19 LEU 15 HG 0.07 -0.12 -0.00 -0.04 1.64 1.54 2jzqA19 LEU 15 HD13 0.16 0.00 -0.09 -0.04 0.93 0.96 2jzqA19 LEU 15 HD23 0.25 0.06 -0.13 -0.04 0.89 1.03 2jzqA19 TYR 16 H -0.15 0.58 -0.36 -0.55 8.29 7.81 2jzqA19 TYR 16 HA -0.33 -0.16 0.40 -0.75 4.56 3.71 2jzqA19 TYR 16 HB2 -0.32 -0.09 0.15 -0.04 3.06 2.76 2jzqA19 TYR 16 HB3 -0.20 0.03 0.42 -0.04 2.98 3.19 2jzqA19 TYR 16 HD2 -0.12 -0.02 0.02 -0.04 7.15 6.99 2jzqA19 TYR 16 HE2 -0.05 -0.02 -0.00 -0.04 6.85 6.74 2jzqA19 LEU 17 H -0.14 0.28 -1.00 -0.55 8.37 6.96 2jzqA19 LEU 17 HA -0.39 0.07 0.58 -0.75 4.35 3.85 2jzqA19 LEU 17 HB2 -0.13 0.12 0.23 -0.04 1.64 1.82 2jzqA19 LEU 17 HB3 -0.17 -0.07 0.07 -0.04 1.64 1.43 2jzqA19 LEU 17 HG -0.12 -0.01 -0.02 -0.04 1.64 1.45 2jzqA19 LEU 17 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 2jzqA19 LEU 17 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 2jzqA19 VAL 18 H -0.16 0.67 0.21 -0.55 8.24 8.40 2jzqA19 VAL 18 HA -0.11 -0.02 0.29 -0.75 4.13 3.55 2jzqA19 VAL 18 HB -0.05 0.05 -0.20 -0.04 2.12 1.88 2jzqA19 VAL 18 HG13 -0.13 -0.03 -0.02 -0.04 0.97 0.75 2jzqA19 VAL 18 HG23 -0.11 -0.03 0.00 -0.04 0.95 0.77 2jzqA19 CYS 19 H -0.11 0.51 -0.64 -0.55 8.50 7.71 2jzqA19 CYS 19 HA 0.01 0.12 0.69 -0.75 4.58 4.65 2jzqA19 CYS 19 HB2 -0.00 0.44 0.08 -0.04 2.97 3.45 2jzqA19 CYS 19 HB3 0.05 -0.23 0.06 -0.04 2.97 2.81 2jzqA19 GLY 20 H -0.17 0.20 0.00 -0.55 8.43 7.91 2jzqA19 GLY 20 HA2 -0.23 0.00 0.41 -0.51 4.01 3.68 2jzqA19 GLY 20 HA3 -0.22 0.12 0.39 -0.51 4.01 3.79 2jzqA19 GLU 21 H 0.01 -0.26 -0.74 -0.55 8.60 7.05 2jzqA19 GLU 21 HA 0.02 -0.02 0.31 -0.75 4.29 3.84 2jzqA19 GLU 21 HB2 -0.02 0.16 -0.37 -0.04 2.09 1.82 2jzqA19 GLU 21 HB3 0.00 -0.07 -0.01 -0.04 1.99 1.88 2jzqA19 GLU 21 HG2 0.00 -0.08 0.22 -0.04 2.34 2.44 2jzqA19 GLU 21 HG3 -0.01 -0.00 0.20 -0.04 2.34 2.49 2jzqA19 ARG 22 H 0.03 0.23 -0.05 -0.55 8.46 8.12 2jzqA19 ARG 22 HA 0.04 0.15 0.48 -0.75 4.34 4.25 2jzqA19 ARG 22 HB2 0.05 0.03 0.18 -0.04 1.90 2.12 2jzqA19 ARG 22 HB3 0.09 -0.06 -0.02 -0.04 1.80 1.76 2jzqA19 ARG 22 HG2 0.03 -0.01 0.07 -0.04 1.67 1.73 2jzqA19 ARG 22 HG3 0.02 0.05 0.04 -0.04 1.67 1.73 2jzqA19 ARG 22 HD2 0.02 0.12 0.04 -0.04 3.22 3.36 2jzqA19 ARG 22 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.19 2jzqA19 GLY 23 H 0.10 -0.12 -0.70 -0.55 8.43 7.16 2jzqA19 GLY 23 HA2 0.15 -0.02 0.29 -0.51 4.01 3.92 2jzqA19 GLY 23 HA3 0.09 0.12 0.40 -0.51 4.01 4.10 2jzqA19 PHE 24 H 0.43 -0.03 -0.02 -0.55 8.34 8.17 2jzqA19 PHE 24 HA 0.30 -0.07 0.48 -0.75 4.62 4.56 2jzqA19 PHE 24 HB2 0.09 0.09 0.07 -0.04 3.15 3.35 2jzqA19 PHE 24 HB3 0.08 -0.08 0.02 -0.04 3.06 3.03 2jzqA19 PHE 24 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.18 2jzqA19 PHE 24 HE2 -0.14 -0.03 -0.10 -0.04 7.38 7.06 2jzqA19 PHE 24 HZ -0.15 -0.04 -0.12 -0.04 7.32 6.97 2jzqA19 PHE 25 H -0.39 0.32 0.18 -0.55 8.34 7.91 2jzqA19 PHE 25 HA -0.95 0.10 0.45 -0.75 4.62 3.46 2jzqA19 PHE 25 HB2 -0.18 -0.12 0.06 -0.04 3.15 2.87 2jzqA19 PHE 25 HB3 -0.20 0.18 -0.27 -0.04 3.06 2.73 2jzqA19 PHE 25 HD2 -0.05 -0.16 -0.26 -0.04 7.28 6.77 2jzqA19 PHE 25 HE2 0.05 0.08 -0.49 -0.04 7.38 6.97 2jzqA19 PHE 25 HZ 0.09 0.05 -0.10 -0.04 7.32 7.31 2jzqA19 TYR 26 H 0.05 0.23 -0.01 -0.55 8.29 8.01 2jzqA19 TYR 26 HA -0.40 0.06 0.67 -0.75 4.56 4.13 2jzqA19 TYR 26 HB2 -0.14 -0.04 -0.22 -0.04 3.06 2.61 2jzqA19 TYR 26 HB3 -0.07 0.05 0.13 -0.04 2.98 3.05 2jzqA19 TYR 26 HD2 -0.10 0.14 0.12 -0.04 7.15 7.27 2jzqA19 TYR 26 HE2 -0.06 -0.05 -0.01 -0.04 6.85 6.70 2jzqA19 THR 27 H -0.23 0.07 0.03 -0.55 8.28 7.60 2jzqA19 THR 27 HA 0.09 0.11 0.51 -0.75 4.39 4.34 2jzqA19 THR 27 HB 0.26 0.04 0.09 -0.04 4.32 4.68 2jzqA19 THR 27 HG23 -0.06 0.03 0.05 -0.04 1.22 1.20 2jzqA19 ASP 28 H -0.01 0.03 0.05 -0.55 8.40 7.92 2jzqA19 ASP 28 HA -0.09 0.18 0.51 -0.75 4.63 4.49 2jzqA19 ASP 28 HB2 -0.08 0.13 0.37 -0.04 2.71 3.09 2jzqA19 ASP 28 HB3 -0.02 -0.04 -0.12 -0.04 2.70 2.48 2jzqA19 PRO 29 HA -0.01 0.14 0.48 -0.51 4.44 4.53 2jzqA19 PRO 29 HB2 -0.01 0.04 0.14 -0.04 2.28 2.41 2jzqA19 PRO 29 HB3 -0.00 0.03 0.14 -0.04 2.02 2.14 2jzqA19 PRO 29 HG2 -0.03 0.02 -0.01 -0.04 2.03 1.98 2jzqA19 PRO 29 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2jzqA19 PRO 29 HD2 -0.06 0.14 0.09 -0.04 3.68 3.81 2jzqA19 PRO 29 HD3 -0.04 0.07 0.20 -0.04 3.65 3.85 2jzqA19 THR 30 H -0.03 0.04 -0.85 -0.55 8.28 6.90 2jzqA19 THR 30 HA -0.01 0.16 0.65 -0.75 4.39 4.44 2jzqA19 THR 30 HB -0.02 -0.04 -0.01 -0.04 4.32 4.22 2jzqA19 THR 30 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 2jzqA19 GLY 31 H -0.03 0.22 -0.12 -0.55 8.43 7.96 2jzqA19 GLY 31 HA2 -0.01 0.09 0.31 -0.51 4.01 3.88 2jzqA19 GLY 31 HA3 -0.01 0.01 0.39 -0.51 4.01 3.89 2jzqA19 GLY 32 H -0.01 0.11 0.05 -0.55 8.43 8.04 2jzqA19 GLY 32 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 2jzqA19 GLY 32 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 2jzqA19 GLY 33 H -0.01 0.08 0.15 -0.55 8.43 8.10 2jzqA19 GLY 33 HA2 -0.04 -0.01 0.43 -0.51 4.01 3.88 2jzqA19 GLY 33 HA3 -0.05 -0.03 0.37 -0.51 4.01 3.79 2jzqA19 PRO 34 HA -0.13 0.09 0.40 -0.51 4.44 4.30 2jzqA19 PRO 34 HB2 -0.42 0.32 0.05 -0.04 2.28 2.19 2jzqA19 PRO 34 HB3 -0.09 0.03 0.14 -0.04 2.02 2.06 2jzqA19 PRO 34 HG2 -0.84 -0.05 0.03 -0.04 2.03 1.13 2jzqA19 PRO 34 HG3 0.06 0.06 0.07 -0.04 2.03 2.18 2jzqA19 PRO 34 HD2 -0.09 -0.04 0.20 -0.04 3.68 3.71 2jzqA19 PRO 34 HD3 -0.03 0.15 0.18 -0.04 3.65 3.91 2jzqA19 ARG 35 H -0.31 -0.06 -0.76 -0.55 8.46 6.77 2jzqA19 ARG 35 HA -0.19 0.17 0.40 -0.75 4.34 3.96 2jzqA19 ARG 35 HB2 -0.44 0.23 -0.30 -0.04 1.90 1.34 2jzqA19 ARG 35 HB3 -0.56 -0.10 0.05 -0.04 1.80 1.16 2jzqA19 ARG 35 HG2 -0.28 0.11 0.05 -0.04 1.67 1.51 2jzqA19 ARG 35 HG3 -0.34 -0.26 0.11 -0.04 1.67 1.14 2jzqA19 ARG 35 HD2 -0.10 -0.14 0.02 -0.04 3.22 2.96 2jzqA19 ARG 35 HD3 -0.12 0.17 0.12 -0.04 3.22 3.36 2jzqA19 ARG 36 H -0.13 0.57 -0.05 -0.55 8.46 8.29 2jzqA19 ARG 36 HA -0.08 -0.11 0.29 -0.75 4.34 3.68 2jzqA19 ARG 36 HB2 -0.08 0.03 0.04 -0.04 1.90 1.85 2jzqA19 ARG 36 HB3 -0.07 0.16 0.10 -0.04 1.80 1.95 2jzqA19 ARG 36 HG2 -0.07 0.04 -0.41 -0.04 1.67 1.19 2jzqA19 ARG 36 HG3 -0.07 0.08 -0.08 -0.04 1.67 1.57 2jzqA19 ARG 36 HD2 -0.07 0.21 0.02 -0.04 3.22 3.34 2jzqA19 ARG 36 HD3 -0.09 -0.39 -0.05 -0.04 3.22 2.65 2jzqA19 GLY 37 H -0.11 0.05 -0.84 -0.55 8.43 6.98 2jzqA19 GLY 37 HA2 -0.03 0.08 0.28 -0.51 4.01 3.83 2jzqA19 GLY 37 HA3 -0.03 0.07 0.25 -0.51 4.01 3.78 2jzqA19 ILE 38 H -0.30 0.67 -0.19 -0.55 8.25 7.89 2jzqA19 ILE 38 HA -0.12 0.10 0.72 -0.75 4.18 4.13 2jzqA19 ILE 38 HB -0.25 -0.07 0.01 -0.04 1.89 1.54 2jzqA19 ILE 38 HG12 -3.02 0.06 -0.03 -0.04 1.49 -1.55 2jzqA19 ILE 38 HG13 -0.94 -0.08 0.04 -0.04 1.21 0.20 2jzqA19 ILE 38 HG23 -0.17 0.01 -0.08 -0.04 0.93 0.65 2jzqA19 ILE 38 HD13 -0.44 -0.00 0.04 -0.04 0.88 0.43 2jzqA19 VAL 39 H -0.16 0.33 -0.03 -0.55 8.24 7.83 2jzqA19 VAL 39 HA 0.05 -0.02 0.32 -0.75 4.13 3.73 2jzqA19 VAL 39 HB -0.08 -0.09 -0.18 -0.04 2.12 1.73 2jzqA19 VAL 39 HG13 0.05 0.01 -0.07 -0.04 0.97 0.93 2jzqA19 VAL 39 HG23 0.06 0.01 0.01 -0.04 0.95 0.98 2jzqA19 GLU 40 H -0.04 0.57 -0.22 -0.55 8.60 8.36 2jzqA19 GLU 40 HA 0.11 0.11 0.71 -0.75 4.29 4.46 2jzqA19 GLU 40 HB2 -0.17 -0.09 0.03 -0.04 2.09 1.82 2jzqA19 GLU 40 HB3 -0.11 0.16 -0.04 -0.04 1.99 1.96 2jzqA19 GLU 40 HG2 -0.20 0.03 -0.20 -0.04 2.34 1.94 2jzqA19 GLU 40 HG3 -0.74 -0.01 0.13 -0.04 2.34 1.68 2jzqA19 GLN 41 H 0.01 0.20 -0.50 -0.55 8.47 7.63 2jzqA19 GLN 41 HA 0.04 0.10 0.72 -0.75 4.36 4.47 2jzqA19 GLN 41 HB2 0.02 0.16 0.22 -0.04 2.15 2.51 2jzqA19 GLN 41 HB3 0.04 -0.16 0.41 -0.04 2.02 2.28 2jzqA19 GLN 41 HG2 0.03 -0.06 -0.14 -0.04 2.40 2.19 2jzqA19 GLN 41 HG3 0.04 -0.02 0.06 -0.04 2.39 2.43 2jzqA19 GLN 41 HE21 0.04 0.07 0.10 -0.04 6.97 7.14 2jzqA19 GLN 41 HE22 0.04 -0.13 0.08 -0.04 7.69 7.64 2jzqA19 CYS 42 H 0.05 0.17 0.13 -0.55 8.50 8.30 2jzqA19 CYS 42 HA 0.00 -0.08 0.13 -0.75 4.58 3.88 2jzqA19 CYS 42 HB2 0.06 0.01 -0.00 -0.04 2.97 2.99 2jzqA19 CYS 42 HB3 0.07 -0.04 0.02 -0.04 2.97 2.98 2jzqA19 CYS 43 H 0.11 -0.01 -0.79 -0.55 8.50 7.27 2jzqA19 CYS 43 HA 0.09 -0.07 0.10 -0.75 4.58 3.94 2jzqA19 CYS 43 HB2 0.10 -0.11 0.20 -0.04 2.97 3.12 2jzqA19 CYS 43 HB3 0.21 0.03 0.11 -0.04 2.97 3.27 2jzqA19 HIS 44 H 0.40 0.10 -0.32 -0.55 8.41 8.04 2jzqA19 HIS 44 HA 0.12 -0.00 0.58 -0.75 4.63 4.58 2jzqA19 HIS 44 HB2 0.04 0.23 0.29 -0.04 3.26 3.77 2jzqA19 HIS 44 HB3 0.05 -0.11 0.10 -0.04 3.20 3.20 2jzqA19 HIS 44 HD2 0.02 -0.03 0.04 -0.04 6.97 6.97 2jzqA19 HIS 44 HE1 0.01 -0.09 0.02 -0.04 7.75 7.64 2jzqA19 SER 45 H 0.13 0.66 0.04 -0.55 8.46 8.74 2jzqA19 SER 45 HA 0.02 0.14 0.78 -0.75 4.49 4.68 2jzqA19 SER 45 HB2 0.05 -0.02 0.03 -0.04 3.95 3.96 2jzqA19 SER 45 HB3 0.01 -0.05 0.09 -0.04 3.93 3.94 2jzqA19 ILE 46 H -0.07 0.15 0.08 -0.55 8.25 7.85 2jzqA19 ILE 46 HA -0.17 0.25 0.68 -0.75 4.18 4.19 2jzqA19 ILE 46 HB -0.15 -0.11 -0.21 -0.04 1.89 1.38 2jzqA19 ILE 46 HG12 -0.22 -0.17 -0.62 -0.04 1.49 0.44 2jzqA19 ILE 46 HG13 -0.77 0.38 -0.42 -0.04 1.21 0.36 2jzqA19 ILE 46 HG23 -0.08 -0.00 -0.09 -0.04 0.93 0.72 2jzqA19 ILE 46 HD13 -0.43 -0.02 -0.33 -0.04 0.88 0.06 2jzqA19 CYS 47 H 0.01 0.41 0.32 -0.55 8.50 8.69 2jzqA19 CYS 47 HA 0.05 0.14 0.62 -0.75 4.58 4.64 2jzqA19 CYS 47 HB2 0.07 -0.04 -0.03 -0.04 2.97 2.93 2jzqA19 CYS 47 HB3 -0.01 0.02 0.16 -0.04 2.97 3.11 2jzqA19 SER 48 H -0.09 0.15 0.21 -0.55 8.46 8.19 2jzqA19 SER 48 HA 0.68 0.31 0.86 -0.75 4.49 5.59 2jzqA19 SER 48 HB2 0.44 -0.00 0.06 -0.04 3.95 4.41 2jzqA19 SER 48 HB3 0.36 -0.02 0.05 -0.04 3.93 4.27 2jzqA19 LEU 49 H -0.16 0.30 0.09 -0.55 8.37 8.05 2jzqA19 LEU 49 HA -0.30 0.04 0.28 -0.75 4.35 3.62 2jzqA19 LEU 49 HB2 -0.10 -0.02 0.07 -0.04 1.64 1.56 2jzqA19 LEU 49 HB3 -0.14 0.11 -0.04 -0.04 1.64 1.52 2jzqA19 LEU 49 HG -0.32 0.09 0.02 -0.04 1.64 1.39 2jzqA19 LEU 49 HD13 -1.17 -0.03 0.02 -0.04 0.93 -0.29 2jzqA19 LEU 49 HD23 -0.29 0.01 0.01 -0.04 0.89 0.58 2jzqA19 TYR 50 H 0.13 0.03 -0.52 -0.55 8.29 7.38 2jzqA19 TYR 50 HA -0.03 0.13 0.34 -0.75 4.56 4.24 2jzqA19 TYR 50 HB2 -0.01 0.08 0.06 -0.04 3.06 3.14 2jzqA19 TYR 50 HB3 0.01 -0.03 0.06 -0.04 2.98 2.97 2jzqA19 TYR 50 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 2jzqA19 TYR 50 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 2jzqA19 GLN 51 H -0.86 0.43 -0.13 -0.55 8.47 7.37 2jzqA19 GLN 51 HA -0.63 0.13 0.51 -0.75 4.36 3.62 2jzqA19 GLN 51 HB2 -0.43 -0.05 0.27 -0.04 2.15 1.90 2jzqA19 GLN 51 HB3 -0.28 0.02 0.02 -0.04 2.02 1.75 2jzqA19 GLN 51 HG2 -1.17 0.06 0.03 -0.04 2.40 1.28 2jzqA19 GLN 51 HG3 -1.04 -0.10 0.13 -0.04 2.39 1.34 2jzqA19 GLN 51 HE21 -0.06 0.02 0.02 -0.04 6.97 6.91 2jzqA19 GLN 51 HE22 0.02 0.03 0.02 -0.04 7.69 7.73 2jzqA19 LEU 52 H -0.18 0.31 -0.08 -0.55 8.37 7.87 2jzqA19 LEU 52 HA 0.21 -0.01 0.31 -0.75 4.35 4.10 2jzqA19 LEU 52 HB2 -0.12 0.04 -0.04 -0.04 1.64 1.48 2jzqA19 LEU 52 HB3 0.01 0.01 -0.07 -0.04 1.64 1.54 2jzqA19 LEU 52 HG 0.12 -0.05 -0.08 -0.04 1.64 1.59 2jzqA19 LEU 52 HD13 -0.08 0.02 -0.41 -0.04 0.93 0.42 2jzqA19 LEU 52 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.80 2jzqA19 GLU 53 H -0.14 0.39 -0.96 -0.55 8.60 7.34 2jzqA19 GLU 53 HA -0.01 0.00 0.36 -0.75 4.29 3.89 2jzqA19 GLU 53 HB2 -0.02 -0.07 0.02 -0.04 2.09 1.97 2jzqA19 GLU 53 HB3 -0.02 0.30 0.14 -0.04 1.99 2.36 2jzqA19 GLU 53 HG2 0.01 0.01 -0.14 -0.04 2.34 2.18 2jzqA19 GLU 53 HG3 0.01 -0.01 0.09 -0.04 2.34 2.39 2jzqA19 ASN 54 H -0.23 0.75 -0.27 -0.55 8.53 8.23 2jzqA19 ASN 54 HA -0.04 0.15 0.67 -0.75 4.76 4.79 2jzqA19 ASN 54 HB2 -0.16 -0.05 0.09 -0.04 2.88 2.72 2jzqA19 ASN 54 HB3 -0.18 -0.01 0.14 -0.04 2.79 2.70 2jzqA19 ASN 54 HD21 -0.39 -0.07 0.15 -0.04 7.03 6.68 2jzqA19 ASN 54 HD22 -0.92 -0.19 -0.02 -0.04 7.74 6.57 2jzqA19 TYR 55 H -0.20 0.18 -0.20 -0.55 8.29 7.52 2jzqA19 TYR 55 HA 0.04 0.06 0.48 -0.75 4.56 4.39 2jzqA19 TYR 55 HB2 0.00 0.08 0.11 -0.04 3.06 3.21 2jzqA19 TYR 55 HB3 -0.07 -0.06 0.11 -0.04 2.98 2.91 2jzqA19 TYR 55 HD2 -0.02 0.02 -0.08 -0.04 7.15 7.03 2jzqA19 TYR 55 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.64 2jzqA19 CYS 56 H 0.17 0.12 -0.89 -0.55 8.50 7.35 2jzqA19 CYS 56 HA 0.40 -0.09 0.61 -0.75 4.58 4.75 2jzqA19 CYS 56 HB2 0.13 0.18 -0.05 -0.04 2.97 3.19 2jzqA19 CYS 56 HB3 0.16 0.03 -0.11 -0.04 2.97 3.01 2jzqA19 ASN 57 H 0.27 0.09 -0.22 -0.55 8.53 8.12 2jzqA19 ASN 57 HA 0.02 0.27 0.26 -0.75 4.76 4.55 2jzqA19 ASN 57 HB2 0.07 -0.05 -0.39 -0.04 2.88 2.47 2jzqA19 ASN 57 HB3 -0.00 -0.04 0.06 -0.04 2.79 2.77 2jzqA19 ASN 57 HD21 0.04 -0.08 0.01 -0.04 7.03 6.96 2jzqA19 ASN 57 HD22 0.02 -0.06 0.08 -0.04 7.74 7.74