============================================================================= 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 8.390 2.073 -3.704 -99.200 -91.000 HIS 5 0.900 3.666 12.821 -3.615 -99.200 -91.000 TYR 16 0.840 2.863 -7.669 -7.311 -99.200 -91.000 PHE 24 1.000 -3.618 -5.763 -1.870 -99.200 -91.000 PHE 25 1.000 -6.708 -6.287 4.629 -99.200 -91.000 TYR 26 0.840 -7.118 -0.085 -1.603 -99.200 -91.000 HIS 44 0.900 -4.377 12.944 -1.665 -99.200 -91.000 TYR 50 0.840 7.502 3.160 7.426 -99.200 -91.000 TYR 55 0.840 -1.995 1.486 4.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA18 PHE 1 HA 0.01 -0.03 0.17 -0.75 4.62 4.03 2jzqA18 PHE 1 HB2 0.01 0.01 0.08 -0.04 3.15 3.21 2jzqA18 PHE 1 HB3 0.02 -0.12 -0.01 -0.04 3.06 2.91 2jzqA18 PHE 1 HD2 0.01 -0.05 0.06 -0.04 7.28 7.25 2jzqA18 PHE 1 HE2 0.00 0.01 -0.02 -0.04 7.38 7.34 2jzqA18 PHE 1 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 2jzqA18 VAL 2 H -0.65 0.15 0.11 -0.55 8.24 7.30 2jzqA18 VAL 2 HA -0.01 0.13 0.61 -0.75 4.13 4.10 2jzqA18 VAL 2 HB -0.06 -0.14 0.14 -0.04 2.12 2.02 2jzqA18 VAL 2 HG13 -0.02 0.03 -0.23 -0.04 0.97 0.71 2jzqA18 VAL 2 HG23 -0.18 0.00 -0.21 -0.04 0.95 0.52 2jzqA18 ASN 3 H -0.04 0.14 0.09 -0.55 8.53 8.17 2jzqA18 ASN 3 HA -0.04 0.08 0.48 -0.75 4.76 4.53 2jzqA18 ASN 3 HB2 -0.02 0.01 0.19 -0.04 2.88 3.03 2jzqA18 ASN 3 HB3 -0.01 0.03 0.01 -0.04 2.79 2.78 2jzqA18 ASN 3 HD21 0.04 0.02 -0.19 -0.04 7.03 6.86 2jzqA18 ASN 3 HD22 0.05 0.02 -0.06 -0.04 7.74 7.70 2jzqA18 GLN 4 H -0.11 0.31 0.41 -0.55 8.47 8.54 2jzqA18 GLN 4 HA -0.00 0.20 0.89 -0.75 4.36 4.70 2jzqA18 GLN 4 HB2 -0.09 -0.01 0.06 -0.04 2.15 2.07 2jzqA18 GLN 4 HB3 -0.29 -0.03 -0.22 -0.04 2.02 1.44 2jzqA18 GLN 4 HG2 -0.04 -0.03 -0.39 -0.04 2.40 1.90 2jzqA18 GLN 4 HG3 -0.20 -0.03 -0.12 -0.04 2.39 2.00 2jzqA18 GLN 4 HE21 0.09 -0.16 0.14 -0.04 6.97 6.99 2jzqA18 GLN 4 HE22 0.08 -0.05 0.26 -0.04 7.69 7.94 2jzqA18 HIS 5 H 0.17 0.09 0.14 -0.55 8.41 8.27 2jzqA18 HIS 5 HA 0.01 0.48 0.85 -0.75 4.63 5.22 2jzqA18 HIS 5 HB2 -0.02 -0.20 0.25 -0.04 3.26 3.26 2jzqA18 HIS 5 HB3 -0.02 0.09 0.12 -0.04 3.20 3.36 2jzqA18 HIS 5 HD2 -0.02 -0.18 -0.04 -0.04 6.97 6.69 2jzqA18 HIS 5 HE1 0.01 -0.01 0.18 -0.04 7.75 7.89 2jzqA18 LEU 6 H 0.03 0.33 0.13 -0.55 8.37 8.31 2jzqA18 LEU 6 HA 0.08 0.09 0.82 -0.75 4.35 4.58 2jzqA18 LEU 6 HB2 0.11 0.06 -0.09 -0.04 1.64 1.67 2jzqA18 LEU 6 HB3 0.07 -0.08 -0.28 -0.04 1.64 1.31 2jzqA18 LEU 6 HG 0.10 -0.21 -0.43 -0.04 1.64 1.06 2jzqA18 LEU 6 HD13 0.18 -0.00 -0.25 -0.04 0.93 0.82 2jzqA18 LEU 6 HD23 0.25 -0.00 -0.10 -0.04 0.89 1.00 2jzqA18 CYS 7 H 0.05 0.08 0.06 -0.55 8.50 8.15 2jzqA18 CYS 7 HA 0.06 0.29 0.80 -0.75 4.58 4.97 2jzqA18 CYS 7 HB2 0.03 -0.10 0.06 -0.04 2.97 2.92 2jzqA18 CYS 7 HB3 0.03 -0.02 0.13 -0.04 2.97 3.07 2jzqA18 GLY 8 H 0.08 0.25 0.12 -0.55 8.43 8.33 2jzqA18 GLY 8 HA2 0.23 0.04 0.30 -0.51 4.01 4.06 2jzqA18 GLY 8 HA3 0.15 0.13 0.33 -0.51 4.01 4.11 2jzqA18 SER 9 H 0.05 0.05 -0.46 -0.55 8.46 7.55 2jzqA18 SER 9 HA 0.03 0.11 0.43 -0.75 4.49 4.31 2jzqA18 SER 9 HB2 0.02 -0.08 0.14 -0.04 3.95 3.99 2jzqA18 SER 9 HB3 0.01 0.08 0.03 -0.04 3.93 4.01 2jzqA18 ASP 10 H 0.03 0.09 0.07 -0.55 8.40 8.05 2jzqA18 ASP 10 HA 0.02 0.08 0.44 -0.75 4.63 4.42 2jzqA18 ASP 10 HB2 0.06 -0.14 0.18 -0.04 2.71 2.77 2jzqA18 ASP 10 HB3 0.10 0.03 0.08 -0.04 2.70 2.87 2jzqA18 LEU 11 H 0.03 0.67 -0.84 -0.55 8.37 7.67 2jzqA18 LEU 11 HA -0.01 0.01 0.22 -0.75 4.35 3.82 2jzqA18 LEU 11 HB2 0.06 -0.01 -0.72 -0.04 1.64 0.93 2jzqA18 LEU 11 HB3 -0.03 0.06 -0.19 -0.04 1.64 1.44 2jzqA18 LEU 11 HG -0.00 -0.01 -0.20 -0.04 1.64 1.39 2jzqA18 LEU 11 HD13 0.05 -0.06 -0.66 -0.04 0.93 0.22 2jzqA18 LEU 11 HD23 -0.03 -0.01 -0.19 -0.04 0.89 0.61 2jzqA18 VAL 12 H -0.05 0.70 -0.02 -0.55 8.24 8.32 2jzqA18 VAL 12 HA -0.43 0.03 0.36 -0.75 4.13 3.33 2jzqA18 VAL 12 HB -0.17 -0.01 0.00 -0.04 2.12 1.90 2jzqA18 VAL 12 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2jzqA18 VAL 12 HG23 -0.04 0.08 0.19 -0.04 0.95 1.14 2jzqA18 GLU 13 H -0.07 0.29 -0.49 -0.55 8.60 7.78 2jzqA18 GLU 13 HA -0.02 0.08 0.39 -0.75 4.29 3.99 2jzqA18 GLU 13 HB2 -0.02 -0.02 0.19 -0.04 2.09 2.20 2jzqA18 GLU 13 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 2jzqA18 GLU 13 HG2 -0.12 -0.01 -0.03 -0.04 2.34 2.15 2jzqA18 GLU 13 HG3 -0.04 -0.00 -0.04 -0.04 2.34 2.22 2jzqA18 ALA 14 H -0.06 0.84 0.00 -0.55 8.40 8.64 2jzqA18 ALA 14 HA -0.34 0.02 0.37 -0.75 4.34 3.63 2jzqA18 ALA 14 HB3 -0.10 0.04 0.05 -0.04 1.41 1.36 2jzqA18 LEU 15 H -0.17 0.83 -0.20 -0.55 8.37 8.28 2jzqA18 LEU 15 HA -0.15 0.00 0.31 -0.75 4.35 3.75 2jzqA18 LEU 15 HB2 -0.38 0.23 0.11 -0.04 1.64 1.56 2jzqA18 LEU 15 HB3 -0.65 -0.03 -0.13 -0.04 1.64 0.78 2jzqA18 LEU 15 HG -0.06 -0.12 -0.05 -0.04 1.64 1.37 2jzqA18 LEU 15 HD13 -0.13 -0.01 -0.17 -0.04 0.93 0.57 2jzqA18 LEU 15 HD23 0.07 0.05 -0.16 -0.04 0.89 0.81 2jzqA18 TYR 16 H -0.21 0.58 -0.42 -0.55 8.29 7.68 2jzqA18 TYR 16 HA -0.32 -0.12 0.36 -0.75 4.56 3.73 2jzqA18 TYR 16 HB2 -0.28 -0.09 0.13 -0.04 3.06 2.78 2jzqA18 TYR 16 HB3 -0.22 0.04 0.40 -0.04 2.98 3.15 2jzqA18 TYR 16 HD2 -0.11 0.02 0.01 -0.04 7.15 7.02 2jzqA18 TYR 16 HE2 -0.05 -0.02 0.00 -0.04 6.85 6.75 2jzqA18 LEU 17 H -0.19 0.28 -1.01 -0.55 8.37 6.90 2jzqA18 LEU 17 HA -0.41 0.07 0.62 -0.75 4.35 3.87 2jzqA18 LEU 17 HB2 -0.24 0.14 0.24 -0.04 1.64 1.74 2jzqA18 LEU 17 HB3 -0.26 -0.07 0.07 -0.04 1.64 1.35 2jzqA18 LEU 17 HG -0.18 -0.02 -0.01 -0.04 1.64 1.38 2jzqA18 LEU 17 HD13 -0.13 0.00 -0.12 -0.04 0.93 0.64 2jzqA18 LEU 17 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.55 2jzqA18 VAL 18 H -0.20 0.68 0.21 -0.55 8.24 8.38 2jzqA18 VAL 18 HA -0.10 -0.03 0.31 -0.75 4.13 3.55 2jzqA18 VAL 18 HB -0.06 0.04 -0.20 -0.04 2.12 1.86 2jzqA18 VAL 18 HG13 -0.06 -0.02 0.03 -0.04 0.97 0.88 2jzqA18 VAL 18 HG23 -0.13 -0.03 -0.03 -0.04 0.95 0.72 2jzqA18 CYS 19 H -0.16 0.45 -0.74 -0.55 8.50 7.50 2jzqA18 CYS 19 HA -0.03 0.09 0.67 -0.75 4.58 4.56 2jzqA18 CYS 19 HB2 -0.08 0.41 0.01 -0.04 2.97 3.26 2jzqA18 CYS 19 HB3 -0.01 -0.12 -0.11 -0.04 2.97 2.70 2jzqA18 GLY 20 H -0.22 0.25 -0.08 -0.55 8.43 7.83 2jzqA18 GLY 20 HA2 -0.32 0.12 0.49 -0.51 4.01 3.79 2jzqA18 GLY 20 HA3 -0.16 0.10 0.52 -0.51 4.01 3.96 2jzqA18 GLU 21 H -0.04 0.61 0.18 -0.55 8.60 8.80 2jzqA18 GLU 21 HA 0.01 0.19 0.86 -0.75 4.29 4.59 2jzqA18 GLU 21 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 2jzqA18 GLU 21 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 2jzqA18 GLU 21 HG2 -0.03 -0.05 -0.58 -0.04 2.34 1.64 2jzqA18 GLU 21 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.22 2jzqA18 ARG 22 H 0.00 0.27 -0.05 -0.55 8.46 8.12 2jzqA18 ARG 22 HA 0.03 0.09 0.42 -0.75 4.34 4.12 2jzqA18 ARG 22 HB2 0.04 -0.05 0.07 -0.04 1.90 1.92 2jzqA18 ARG 22 HB3 0.06 -0.02 0.06 -0.04 1.80 1.86 2jzqA18 ARG 22 HG2 0.02 -0.02 0.08 -0.04 1.67 1.70 2jzqA18 ARG 22 HG3 0.00 0.12 0.17 -0.04 1.67 1.91 2jzqA18 ARG 22 HD2 0.03 -0.01 0.05 -0.04 3.22 3.24 2jzqA18 ARG 22 HD3 0.02 -0.04 0.05 -0.04 3.22 3.21 2jzqA18 GLY 23 H 0.08 -0.06 -0.82 -0.55 8.43 7.08 2jzqA18 GLY 23 HA2 0.16 -0.04 0.25 -0.51 4.01 3.87 2jzqA18 GLY 23 HA3 0.09 0.12 0.37 -0.51 4.01 4.09 2jzqA18 PHE 24 H 0.48 0.04 -0.01 -0.55 8.34 8.29 2jzqA18 PHE 24 HA 0.15 0.09 0.61 -0.75 4.62 4.72 2jzqA18 PHE 24 HB2 -0.08 0.13 0.01 -0.04 3.15 3.17 2jzqA18 PHE 24 HB3 -0.01 -0.07 -0.08 -0.04 3.06 2.87 2jzqA18 PHE 24 HD2 -0.11 0.04 -0.12 -0.04 7.28 7.05 2jzqA18 PHE 24 HE2 -0.25 -0.03 -0.15 -0.04 7.38 6.91 2jzqA18 PHE 24 HZ -0.10 -0.04 -0.09 -0.04 7.32 7.04 2jzqA18 PHE 25 H -0.50 0.46 0.14 -0.55 8.34 7.90 2jzqA18 PHE 25 HA -1.03 -0.04 0.45 -0.75 4.62 3.26 2jzqA18 PHE 25 HB2 -0.20 -0.11 -0.08 -0.04 3.15 2.72 2jzqA18 PHE 25 HB3 -0.25 0.11 -0.32 -0.04 3.06 2.56 2jzqA18 PHE 25 HD2 -0.06 -0.16 -0.47 -0.04 7.28 6.55 2jzqA18 PHE 25 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 2jzqA18 PHE 25 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 2jzqA18 TYR 26 H -0.09 0.06 -0.00 -0.55 8.29 7.71 2jzqA18 TYR 26 HA -0.19 0.10 0.44 -0.75 4.56 4.16 2jzqA18 TYR 26 HB2 -0.04 0.05 0.10 -0.04 3.06 3.12 2jzqA18 TYR 26 HB3 -0.03 -0.30 0.08 -0.04 2.98 2.69 2jzqA18 TYR 26 HD2 -0.05 0.06 -0.03 -0.04 7.15 7.09 2jzqA18 TYR 26 HE2 -0.03 -0.04 -0.02 -0.04 6.85 6.71 2jzqA18 THR 27 H 0.18 0.01 -0.17 -0.55 8.28 7.75 2jzqA18 THR 27 HA 0.31 0.18 0.45 -0.75 4.39 4.59 2jzqA18 THR 27 HB 0.15 0.17 0.08 -0.04 4.32 4.68 2jzqA18 THR 27 HG23 0.05 0.01 -0.25 -0.04 1.22 0.99 2jzqA18 ASP 28 H 0.03 0.23 0.08 -0.55 8.40 8.19 2jzqA18 ASP 28 HA 0.03 0.27 0.86 -0.75 4.63 5.03 2jzqA18 ASP 28 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 2jzqA18 ASP 28 HB3 -0.01 -0.02 0.31 -0.04 2.70 2.94 2jzqA18 PRO 29 HA -0.05 0.02 0.43 -0.51 4.44 4.33 2jzqA18 PRO 29 HB2 0.00 0.06 0.16 -0.04 2.28 2.45 2jzqA18 PRO 29 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 2jzqA18 PRO 29 HG2 0.01 0.04 0.13 -0.04 2.03 2.17 2jzqA18 PRO 29 HG3 0.03 0.05 0.06 -0.04 2.03 2.13 2jzqA18 PRO 29 HD2 0.02 0.10 0.21 -0.04 3.68 3.96 2jzqA18 PRO 29 HD3 0.05 0.44 0.02 -0.04 3.65 4.12 2jzqA18 THR 30 H -0.06 0.25 0.16 -0.55 8.28 8.09 2jzqA18 THR 30 HA -0.02 0.20 0.82 -0.75 4.39 4.63 2jzqA18 THR 30 HB -0.02 -0.01 0.01 -0.04 4.32 4.26 2jzqA18 THR 30 HG23 -0.01 0.00 -0.30 -0.04 1.22 0.86 2jzqA18 GLY 31 H -0.04 0.09 0.07 -0.55 8.43 8.00 2jzqA18 GLY 31 HA2 -0.03 0.19 0.54 -0.51 4.01 4.20 2jzqA18 GLY 31 HA3 -0.04 -0.02 0.31 -0.51 4.01 3.76 2jzqA18 GLY 32 H -0.03 0.14 0.12 -0.55 8.43 8.11 2jzqA18 GLY 32 HA2 -0.05 0.13 0.40 -0.51 4.01 3.98 2jzqA18 GLY 32 HA3 -0.03 0.02 0.33 -0.51 4.01 3.82 2jzqA18 GLY 33 H -0.06 0.05 -0.26 -0.55 8.43 7.61 2jzqA18 GLY 33 HA2 -0.15 0.20 0.84 -0.51 4.01 4.39 2jzqA18 GLY 33 HA3 -0.07 -0.03 0.29 -0.51 4.01 3.69 2jzqA18 PRO 34 HA -0.11 0.12 0.46 -0.51 4.44 4.40 2jzqA18 PRO 34 HB2 -0.20 -0.20 -0.13 -0.04 2.28 1.71 2jzqA18 PRO 34 HB3 -0.18 0.06 0.14 -0.04 2.02 2.00 2jzqA18 PRO 34 HG2 -1.35 -0.05 0.01 -0.04 2.03 0.59 2jzqA18 PRO 34 HG3 -0.62 0.11 0.01 -0.04 2.03 1.49 2jzqA18 PRO 34 HD2 -0.49 -0.00 0.23 -0.04 3.68 3.38 2jzqA18 PRO 34 HD3 -0.29 0.46 -0.33 -0.04 3.65 3.46 2jzqA18 ARG 35 H -0.22 0.05 -0.57 -0.55 8.46 7.17 2jzqA18 ARG 35 HA -0.04 0.25 0.65 -0.75 4.34 4.44 2jzqA18 ARG 35 HB2 0.01 0.01 -0.26 -0.04 1.90 1.62 2jzqA18 ARG 35 HB3 -0.11 -0.13 0.18 -0.04 1.80 1.70 2jzqA18 ARG 35 HG2 0.01 0.12 0.12 -0.04 1.67 1.88 2jzqA18 ARG 35 HG3 -0.00 0.19 -0.01 -0.04 1.67 1.81 2jzqA18 ARG 35 HD2 0.09 0.17 0.01 -0.04 3.22 3.45 2jzqA18 ARG 35 HD3 -0.12 -0.41 0.08 -0.04 3.22 2.72 2jzqA18 ARG 36 H -0.07 0.49 -0.14 -0.55 8.46 8.19 2jzqA18 ARG 36 HA -0.04 -0.09 0.26 -0.75 4.34 3.71 2jzqA18 ARG 36 HB2 -0.07 0.07 -0.04 -0.04 1.90 1.83 2jzqA18 ARG 36 HB3 -0.05 0.04 0.08 -0.04 1.80 1.83 2jzqA18 ARG 36 HG2 -0.04 0.16 0.07 -0.04 1.67 1.81 2jzqA18 ARG 36 HG3 -0.03 -0.13 0.00 -0.04 1.67 1.46 2jzqA18 ARG 36 HD2 -0.03 0.05 -0.02 -0.04 3.22 3.18 2jzqA18 ARG 36 HD3 -0.04 0.02 -0.10 -0.04 3.22 3.06 2jzqA18 GLY 37 H -0.03 0.04 -0.87 -0.55 8.43 7.03 2jzqA18 GLY 37 HA2 0.03 0.06 0.28 -0.51 4.01 3.86 2jzqA18 GLY 37 HA3 0.07 0.08 0.25 -0.51 4.01 3.90 2jzqA18 ILE 38 H -0.17 0.75 -0.20 -0.55 8.25 8.08 2jzqA18 ILE 38 HA -0.02 0.11 0.75 -0.75 4.18 4.27 2jzqA18 ILE 38 HB -0.17 -0.08 -0.01 -0.04 1.89 1.59 2jzqA18 ILE 38 HG12 -3.16 0.09 -0.03 -0.04 1.49 -1.64 2jzqA18 ILE 38 HG13 -0.73 -0.01 0.10 -0.04 1.21 0.52 2jzqA18 ILE 38 HG23 -0.15 0.02 -0.08 -0.04 0.93 0.68 2jzqA18 ILE 38 HD13 -0.23 -0.00 0.00 -0.04 0.88 0.61 2jzqA18 VAL 39 H -0.04 0.27 -0.02 -0.55 8.24 7.89 2jzqA18 VAL 39 HA 0.06 -0.02 0.32 -0.75 4.13 3.74 2jzqA18 VAL 39 HB -0.04 -0.12 -0.16 -0.04 2.12 1.76 2jzqA18 VAL 39 HG13 0.03 0.03 -0.09 -0.04 0.97 0.91 2jzqA18 VAL 39 HG23 0.02 0.03 0.04 -0.04 0.95 1.01 2jzqA18 GLU 40 H -0.00 0.51 -0.30 -0.55 8.60 8.26 2jzqA18 GLU 40 HA 0.10 0.10 0.71 -0.75 4.29 4.45 2jzqA18 GLU 40 HB2 -0.13 -0.15 0.04 -0.04 2.09 1.81 2jzqA18 GLU 40 HB3 -0.09 0.20 -0.09 -0.04 1.99 1.97 2jzqA18 GLU 40 HG2 -0.23 0.03 -0.12 -0.04 2.34 1.98 2jzqA18 GLU 40 HG3 -0.95 -0.00 0.15 -0.04 2.34 1.50 2jzqA18 GLN 41 H 0.03 0.26 -0.44 -0.55 8.47 7.78 2jzqA18 GLN 41 HA 0.03 0.02 0.72 -0.75 4.36 4.38 2jzqA18 GLN 41 HB2 0.03 0.10 0.21 -0.04 2.15 2.45 2jzqA18 GLN 41 HB3 0.05 -0.10 0.42 -0.04 2.02 2.35 2jzqA18 GLN 41 HG2 0.02 -0.01 -0.15 -0.04 2.40 2.22 2jzqA18 GLN 41 HG3 0.01 -0.12 0.01 -0.04 2.39 2.25 2jzqA18 GLN 41 HE21 0.02 -0.04 0.06 -0.04 6.97 6.97 2jzqA18 GLN 41 HE22 0.03 -0.03 0.05 -0.04 7.69 7.70 2jzqA18 CYS 42 H 0.04 0.17 0.10 -0.55 8.50 8.27 2jzqA18 CYS 42 HA -0.03 -0.07 0.15 -0.75 4.58 3.88 2jzqA18 CYS 42 HB2 0.04 0.00 -0.01 -0.04 2.97 2.96 2jzqA18 CYS 42 HB3 0.05 -0.14 0.07 -0.04 2.97 2.90 2jzqA18 CYS 43 H 0.09 0.03 -0.66 -0.55 8.50 7.42 2jzqA18 CYS 43 HA 0.06 -0.13 -0.07 -0.75 4.58 3.69 2jzqA18 CYS 43 HB2 0.09 -0.16 0.17 -0.04 2.97 3.02 2jzqA18 CYS 43 HB3 0.20 0.07 0.10 -0.04 2.97 3.30 2jzqA18 HIS 44 H 0.35 0.06 -0.44 -0.55 8.41 7.84 2jzqA18 HIS 44 HA 0.12 0.01 0.64 -0.75 4.63 4.65 2jzqA18 HIS 44 HB2 0.02 0.17 0.35 -0.04 3.26 3.76 2jzqA18 HIS 44 HB3 0.04 -0.11 0.09 -0.04 3.20 3.19 2jzqA18 HIS 44 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 2jzqA18 HIS 44 HE1 0.01 -0.09 0.01 -0.04 7.75 7.63 2jzqA18 SER 45 H 0.11 0.11 0.19 -0.55 8.46 8.32 2jzqA18 SER 45 HA -0.05 0.05 0.51 -0.75 4.49 4.24 2jzqA18 SER 45 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 2jzqA18 SER 45 HB3 -0.02 -0.05 0.14 -0.04 3.93 3.96 2jzqA18 ILE 46 H -0.08 0.13 0.08 -0.55 8.25 7.83 2jzqA18 ILE 46 HA -0.18 0.28 0.64 -0.75 4.18 4.17 2jzqA18 ILE 46 HB -0.12 -0.10 -0.17 -0.04 1.89 1.46 2jzqA18 ILE 46 HG12 -0.12 -0.14 -0.56 -0.04 1.49 0.63 2jzqA18 ILE 46 HG13 -0.63 0.34 -0.40 -0.04 1.21 0.48 2jzqA18 ILE 46 HG23 -0.05 -0.01 -0.02 -0.04 0.93 0.80 2jzqA18 ILE 46 HD13 -0.40 0.04 -0.33 -0.04 0.88 0.15 2jzqA18 CYS 47 H -0.03 0.42 0.32 -0.55 8.50 8.66 2jzqA18 CYS 47 HA -0.02 0.13 0.63 -0.75 4.58 4.57 2jzqA18 CYS 47 HB2 -0.01 -0.02 -0.08 -0.04 2.97 2.82 2jzqA18 CYS 47 HB3 -0.06 0.02 0.13 -0.04 2.97 3.01 2jzqA18 SER 48 H -0.24 0.13 0.20 -0.55 8.46 8.01 2jzqA18 SER 48 HA 0.17 0.35 0.91 -0.75 4.49 5.16 2jzqA18 SER 48 HB2 0.43 -0.02 0.05 -0.04 3.95 4.37 2jzqA18 SER 48 HB3 0.32 -0.01 0.03 -0.04 3.93 4.22 2jzqA18 LEU 49 H 0.22 0.30 0.10 -0.55 8.37 8.45 2jzqA18 LEU 49 HA -0.03 0.05 0.30 -0.75 4.35 3.92 2jzqA18 LEU 49 HB2 0.09 -0.00 0.11 -0.04 1.64 1.80 2jzqA18 LEU 49 HB3 0.01 0.09 -0.05 -0.04 1.64 1.65 2jzqA18 LEU 49 HG -0.14 0.05 0.04 -0.04 1.64 1.55 2jzqA18 LEU 49 HD13 -0.27 -0.02 0.05 -0.04 0.93 0.65 2jzqA18 LEU 49 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 2jzqA18 TYR 50 H 0.21 0.05 -0.51 -0.55 8.29 7.48 2jzqA18 TYR 50 HA -0.02 0.13 0.39 -0.75 4.56 4.31 2jzqA18 TYR 50 HB2 -0.01 0.07 0.06 -0.04 3.06 3.13 2jzqA18 TYR 50 HB3 0.00 -0.00 0.06 -0.04 2.98 3.00 2jzqA18 TYR 50 HD2 -0.00 -0.00 -0.14 -0.04 7.15 6.96 2jzqA18 TYR 50 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.79 2jzqA18 GLN 51 H -0.92 0.41 -0.11 -0.55 8.47 7.31 2jzqA18 GLN 51 HA -0.54 0.12 0.51 -0.75 4.36 3.69 2jzqA18 GLN 51 HB2 -0.41 -0.01 0.23 -0.04 2.15 1.92 2jzqA18 GLN 51 HB3 -0.26 0.04 0.03 -0.04 2.02 1.79 2jzqA18 GLN 51 HG2 -1.03 0.07 0.04 -0.04 2.40 1.44 2jzqA18 GLN 51 HG3 -1.43 -0.14 0.15 -0.04 2.39 0.93 2jzqA18 GLN 51 HE21 -0.07 0.02 0.04 -0.04 6.97 6.91 2jzqA18 GLN 51 HE22 0.00 0.05 0.05 -0.04 7.69 7.76 2jzqA18 LEU 52 H -0.16 0.36 -0.13 -0.55 8.37 7.89 2jzqA18 LEU 52 HA 0.20 0.04 0.38 -0.75 4.35 4.22 2jzqA18 LEU 52 HB2 -0.04 0.05 -0.07 -0.04 1.64 1.54 2jzqA18 LEU 52 HB3 0.00 0.00 -0.07 -0.04 1.64 1.53 2jzqA18 LEU 52 HG 0.12 -0.03 -0.13 -0.04 1.64 1.55 2jzqA18 LEU 52 HD13 0.04 0.01 -0.35 -0.04 0.93 0.59 2jzqA18 LEU 52 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 2jzqA18 GLU 53 H -0.11 0.29 -0.70 -0.55 8.60 7.53 2jzqA18 GLU 53 HA -0.03 0.03 0.36 -0.75 4.29 3.90 2jzqA18 GLU 53 HB2 -0.01 0.02 0.08 -0.04 2.09 2.14 2jzqA18 GLU 53 HB3 -0.01 0.20 0.13 -0.04 1.99 2.27 2jzqA18 GLU 53 HG2 -0.00 -0.02 0.10 -0.04 2.34 2.38 2jzqA18 GLU 53 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 2jzqA18 ASN 54 H -0.20 0.35 -0.45 -0.55 8.53 7.69 2jzqA18 ASN 54 HA -0.07 0.12 0.60 -0.75 4.76 4.65 2jzqA18 ASN 54 HB2 -0.33 0.13 0.16 -0.04 2.88 2.80 2jzqA18 ASN 54 HB3 -0.28 -0.03 0.05 -0.04 2.79 2.49 2jzqA18 ASN 54 HD21 -0.05 0.09 0.06 -0.04 7.03 7.08 2jzqA18 ASN 54 HD22 -0.00 -0.05 0.00 -0.04 7.74 7.65 2jzqA18 TYR 55 H -0.14 0.21 -0.49 -0.55 8.29 7.33 2jzqA18 TYR 55 HA -0.12 0.13 0.65 -0.75 4.56 4.46 2jzqA18 TYR 55 HB2 -0.08 0.06 0.11 -0.04 3.06 3.11 2jzqA18 TYR 55 HB3 -0.11 -0.04 0.13 -0.04 2.98 2.91 2jzqA18 TYR 55 HD2 -0.07 0.04 -0.03 -0.04 7.15 7.05 2jzqA18 TYR 55 HE2 -0.03 -0.04 -0.11 -0.04 6.85 6.64 2jzqA18 CYS 56 H 0.02 0.11 -0.70 -0.55 8.50 7.38 2jzqA18 CYS 56 HA 0.13 -0.06 0.49 -0.75 4.58 4.38 2jzqA18 CYS 56 HB2 0.05 0.28 0.01 -0.04 2.97 3.27 2jzqA18 CYS 56 HB3 0.11 -0.11 -0.00 -0.04 2.97 2.92 2jzqA18 ASN 57 H 0.21 0.12 -0.14 -0.55 8.53 8.17 2jzqA18 ASN 57 HA 0.48 0.02 0.17 -0.75 4.76 4.67 2jzqA18 ASN 57 HB2 0.08 -0.13 0.13 -0.04 2.88 2.92 2jzqA18 ASN 57 HB3 0.13 0.57 0.29 -0.04 2.79 3.74 2jzqA18 ASN 57 HD21 0.04 -0.03 0.08 -0.04 7.03 7.08 2jzqA18 ASN 57 HD22 0.05 -0.09 0.05 -0.04 7.74 7.70