============================================================================= 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 7.126 3.275 -1.906 -99.200 -91.000 HIS 5 0.900 4.072 12.869 -4.306 -99.200 -91.000 TYR 16 0.840 3.038 -7.780 -7.368 -99.200 -91.000 PHE 24 1.000 -3.761 -5.972 -2.137 -99.200 -91.000 PHE 25 1.000 -6.247 -6.095 4.299 -99.200 -91.000 TYR 26 0.840 -7.226 -0.493 -1.943 -99.200 -91.000 HIS 44 0.900 -4.542 13.048 -2.216 -99.200 -91.000 TYR 50 0.840 6.535 3.858 7.323 -99.200 -91.000 TYR 55 0.840 -2.253 0.916 5.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA13 PHE 1 HA -0.00 -0.04 0.18 -0.75 4.62 4.00 2jzqA13 PHE 1 HB2 -0.00 -0.03 0.04 -0.04 3.15 3.11 2jzqA13 PHE 1 HB3 -0.01 -0.00 0.05 -0.04 3.06 3.05 2jzqA13 PHE 1 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.21 2jzqA13 PHE 1 HE2 -0.06 -0.02 0.04 -0.04 7.38 7.30 2jzqA13 PHE 1 HZ -0.09 -0.10 -0.24 -0.04 7.32 6.85 2jzqA13 VAL 2 H 0.17 0.06 0.02 -0.55 8.24 7.94 2jzqA13 VAL 2 HA -0.14 0.14 0.71 -0.75 4.13 4.09 2jzqA13 VAL 2 HB 0.03 0.01 0.07 -0.04 2.12 2.19 2jzqA13 VAL 2 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 2jzqA13 VAL 2 HG23 -0.00 0.04 0.10 -0.04 0.95 1.05 2jzqA13 ASN 3 H 0.03 0.09 0.10 -0.55 8.53 8.21 2jzqA13 ASN 3 HA 0.07 0.13 0.46 -0.75 4.76 4.67 2jzqA13 ASN 3 HB2 0.06 -0.01 0.21 -0.04 2.88 3.11 2jzqA13 ASN 3 HB3 0.05 0.03 0.04 -0.04 2.79 2.87 2jzqA13 ASN 3 HD21 0.04 0.03 -0.04 -0.04 7.03 7.02 2jzqA13 ASN 3 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.70 2jzqA13 GLN 4 H 0.36 0.38 0.46 -0.55 8.47 9.13 2jzqA13 GLN 4 HA 0.18 0.19 0.91 -0.75 4.36 4.88 2jzqA13 GLN 4 HB2 0.18 -0.03 -0.15 -0.04 2.15 2.11 2jzqA13 GLN 4 HB3 0.24 0.05 -0.02 -0.04 2.02 2.25 2jzqA13 GLN 4 HG2 -0.08 0.08 -0.54 -0.04 2.40 1.82 2jzqA13 GLN 4 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 2jzqA13 GLN 4 HE21 -0.14 -0.04 -0.04 -0.04 6.97 6.71 2jzqA13 GLN 4 HE22 -0.07 0.03 -0.03 -0.04 7.69 7.58 2jzqA13 HIS 5 H 0.23 0.10 0.12 -0.55 8.41 8.31 2jzqA13 HIS 5 HA 0.01 0.31 0.74 -0.75 4.63 4.93 2jzqA13 HIS 5 HB2 -0.03 -0.18 0.27 -0.04 3.26 3.28 2jzqA13 HIS 5 HB3 -0.03 0.17 0.17 -0.04 3.20 3.46 2jzqA13 HIS 5 HD2 0.02 -0.16 -0.04 -0.04 6.97 6.74 2jzqA13 HIS 5 HE1 0.01 -0.02 0.10 -0.04 7.75 7.79 2jzqA13 LEU 6 H -0.04 0.09 0.26 -0.55 8.37 8.13 2jzqA13 LEU 6 HA -0.16 0.02 0.42 -0.75 4.35 3.87 2jzqA13 LEU 6 HB2 -0.08 0.04 0.07 -0.04 1.64 1.62 2jzqA13 LEU 6 HB3 -0.10 -0.16 -0.06 -0.04 1.64 1.27 2jzqA13 LEU 6 HG -0.28 -0.02 -0.11 -0.04 1.64 1.20 2jzqA13 LEU 6 HD13 -0.19 0.06 -0.38 -0.04 0.93 0.38 2jzqA13 LEU 6 HD23 -0.85 0.03 -0.17 -0.04 0.89 -0.14 2jzqA13 CYS 7 H -0.08 0.04 -0.11 -0.55 8.50 7.80 2jzqA13 CYS 7 HA -0.01 0.06 0.20 -0.75 4.58 4.08 2jzqA13 CYS 7 HB2 -0.04 0.06 -0.48 -0.04 2.97 2.47 2jzqA13 CYS 7 HB3 -0.02 -0.20 -0.08 -0.04 2.97 2.63 2jzqA13 GLY 8 H 0.04 0.22 0.05 -0.55 8.43 8.19 2jzqA13 GLY 8 HA2 0.18 0.05 0.33 -0.51 4.01 4.06 2jzqA13 GLY 8 HA3 0.07 0.10 0.32 -0.51 4.01 3.99 2jzqA13 SER 9 H -0.01 0.06 -0.38 -0.55 8.46 7.59 2jzqA13 SER 9 HA -0.02 0.09 0.45 -0.75 4.49 4.25 2jzqA13 SER 9 HB2 -0.03 -0.05 0.13 -0.04 3.95 3.96 2jzqA13 SER 9 HB3 -0.03 0.06 0.04 -0.04 3.93 3.96 2jzqA13 ASP 10 H -0.05 0.16 0.07 -0.55 8.40 8.04 2jzqA13 ASP 10 HA -0.07 0.08 0.47 -0.75 4.63 4.35 2jzqA13 ASP 10 HB2 -0.10 0.03 0.09 -0.04 2.71 2.69 2jzqA13 ASP 10 HB3 -0.17 -0.01 0.07 -0.04 2.70 2.55 2jzqA13 LEU 11 H -0.05 1.05 -0.67 -0.55 8.37 8.16 2jzqA13 LEU 11 HA -0.11 -0.01 0.26 -0.75 4.35 3.74 2jzqA13 LEU 11 HB2 0.01 -0.11 -0.76 -0.04 1.64 0.74 2jzqA13 LEU 11 HB3 0.02 0.11 -0.13 -0.04 1.64 1.60 2jzqA13 LEU 11 HG -0.14 0.02 -0.12 -0.04 1.64 1.36 2jzqA13 LEU 11 HD13 -0.06 -0.05 -0.26 -0.04 0.93 0.52 2jzqA13 LEU 11 HD23 -0.22 0.01 -0.15 -0.04 0.89 0.49 2jzqA13 VAL 12 H -0.01 0.71 -0.05 -0.55 8.24 8.33 2jzqA13 VAL 12 HA -0.39 0.02 0.37 -0.75 4.13 3.38 2jzqA13 VAL 12 HB -0.13 -0.02 0.03 -0.04 2.12 1.95 2jzqA13 VAL 12 HG13 0.19 -0.02 0.01 -0.04 0.97 1.11 2jzqA13 VAL 12 HG23 -0.03 0.08 0.19 -0.04 0.95 1.15 2jzqA13 GLU 13 H -0.07 0.24 -0.62 -0.55 8.60 7.61 2jzqA13 GLU 13 HA 0.14 0.06 0.44 -0.75 4.29 4.18 2jzqA13 GLU 13 HB2 -0.04 0.00 0.19 -0.04 2.09 2.20 2jzqA13 GLU 13 HB3 -0.03 0.03 0.08 -0.04 1.99 2.03 2jzqA13 GLU 13 HG2 0.05 0.01 -0.02 -0.04 2.34 2.34 2jzqA13 GLU 13 HG3 0.09 0.00 0.02 -0.04 2.34 2.41 2jzqA13 ALA 14 H -0.09 1.09 0.17 -0.55 8.40 9.03 2jzqA13 ALA 14 HA 0.00 0.03 0.37 -0.75 4.34 3.99 2jzqA13 ALA 14 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.36 2jzqA13 LEU 15 H -0.12 0.89 -0.18 -0.55 8.37 8.41 2jzqA13 LEU 15 HA -0.08 0.03 0.34 -0.75 4.35 3.88 2jzqA13 LEU 15 HB2 -0.35 0.20 0.12 -0.04 1.64 1.58 2jzqA13 LEU 15 HB3 -0.55 -0.04 -0.09 -0.04 1.64 0.92 2jzqA13 LEU 15 HG -0.11 -0.11 -0.02 -0.04 1.64 1.36 2jzqA13 LEU 15 HD13 -0.21 -0.01 -0.14 -0.04 0.93 0.53 2jzqA13 LEU 15 HD23 0.01 0.08 -0.16 -0.04 0.89 0.78 2jzqA13 TYR 16 H -0.12 0.60 -0.33 -0.55 8.29 7.89 2jzqA13 TYR 16 HA -0.14 -0.17 0.38 -0.75 4.56 3.88 2jzqA13 TYR 16 HB2 -0.17 -0.07 0.18 -0.04 3.06 2.96 2jzqA13 TYR 16 HB3 -0.13 0.02 0.45 -0.04 2.98 3.29 2jzqA13 TYR 16 HD2 -0.03 -0.05 0.06 -0.04 7.15 7.09 2jzqA13 TYR 16 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79 2jzqA13 LEU 17 H -0.09 0.40 -0.91 -0.55 8.37 7.23 2jzqA13 LEU 17 HA -0.37 0.01 0.56 -0.75 4.35 3.81 2jzqA13 LEU 17 HB2 -0.04 0.12 0.27 -0.04 1.64 1.95 2jzqA13 LEU 17 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 2jzqA13 LEU 17 HG -0.07 -0.02 0.00 -0.04 1.64 1.51 2jzqA13 LEU 17 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.57 2jzqA13 LEU 17 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2jzqA13 VAL 18 H -0.04 0.73 0.24 -0.55 8.24 8.62 2jzqA13 VAL 18 HA -0.03 -0.02 0.32 -0.75 4.13 3.65 2jzqA13 VAL 18 HB -0.00 0.04 -0.15 -0.04 2.12 1.97 2jzqA13 VAL 18 HG13 -0.01 -0.04 -0.00 -0.04 0.97 0.87 2jzqA13 VAL 18 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 2jzqA13 CYS 19 H -0.06 0.61 -0.62 -0.55 8.50 7.88 2jzqA13 CYS 19 HA 0.03 0.11 0.62 -0.75 4.58 4.58 2jzqA13 CYS 19 HB2 0.02 0.38 -0.03 -0.04 2.97 3.31 2jzqA13 CYS 19 HB3 0.11 -0.27 -0.11 -0.04 2.97 2.66 2jzqA13 GLY 20 H -0.13 0.39 -0.07 -0.55 8.43 8.08 2jzqA13 GLY 20 HA2 -0.18 0.04 0.47 -0.51 4.01 3.83 2jzqA13 GLY 20 HA3 -0.10 0.09 0.41 -0.51 4.01 3.90 2jzqA13 GLU 21 H 0.10 0.08 -0.03 -0.55 8.60 8.20 2jzqA13 GLU 21 HA 0.10 -0.04 0.33 -0.75 4.29 3.93 2jzqA13 GLU 21 HB2 0.04 0.33 0.38 -0.04 2.09 2.79 2jzqA13 GLU 21 HB3 0.05 -0.07 0.15 -0.04 1.99 2.08 2jzqA13 GLU 21 HG2 0.05 -0.20 -0.75 -0.04 2.34 1.40 2jzqA13 GLU 21 HG3 0.04 0.02 -0.12 -0.04 2.34 2.24 2jzqA13 ARG 22 H 0.05 0.41 -1.11 -0.55 8.46 7.27 2jzqA13 ARG 22 HA 0.05 0.05 0.33 -0.75 4.34 4.02 2jzqA13 ARG 22 HB2 0.06 -0.21 0.11 -0.04 1.90 1.82 2jzqA13 ARG 22 HB3 0.07 -0.11 0.01 -0.04 1.80 1.72 2jzqA13 ARG 22 HG2 0.03 0.04 0.10 -0.04 1.67 1.79 2jzqA13 ARG 22 HG3 0.02 0.16 0.20 -0.04 1.67 2.01 2jzqA13 ARG 22 HD2 0.03 -0.02 0.06 -0.04 3.22 3.26 2jzqA13 ARG 22 HD3 0.04 -0.06 0.10 -0.04 3.22 3.26 2jzqA13 GLY 23 H 0.14 -0.16 -0.83 -0.55 8.43 7.03 2jzqA13 GLY 23 HA2 0.14 -0.04 0.26 -0.51 4.01 3.86 2jzqA13 GLY 23 HA3 0.10 0.17 0.60 -0.51 4.01 4.37 2jzqA13 PHE 24 H 0.36 -0.01 0.01 -0.55 8.34 8.14 2jzqA13 PHE 24 HA -0.01 0.13 0.46 -0.75 4.62 4.45 2jzqA13 PHE 24 HB2 -0.10 0.12 0.02 -0.04 3.15 3.15 2jzqA13 PHE 24 HB3 0.03 -0.10 -0.05 -0.04 3.06 2.90 2jzqA13 PHE 24 HD2 -0.05 0.08 -0.02 -0.04 7.28 7.25 2jzqA13 PHE 24 HE2 0.13 -0.02 -0.19 -0.04 7.38 7.27 2jzqA13 PHE 24 HZ 0.18 -0.04 -0.12 -0.04 7.32 7.30 2jzqA13 PHE 25 H -0.51 0.43 0.14 -0.55 8.34 7.84 2jzqA13 PHE 25 HA -0.89 0.04 0.46 -0.75 4.62 3.48 2jzqA13 PHE 25 HB2 -0.13 -0.08 0.02 -0.04 3.15 2.92 2jzqA13 PHE 25 HB3 -0.20 0.14 -0.29 -0.04 3.06 2.67 2jzqA13 PHE 25 HD2 -0.01 -0.03 -0.66 -0.04 7.28 6.53 2jzqA13 PHE 25 HE2 0.02 0.03 -0.03 -0.04 7.38 7.36 2jzqA13 PHE 25 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.19 2jzqA13 TYR 26 H 0.26 0.20 0.09 -0.55 8.29 8.28 2jzqA13 TYR 26 HA 0.15 0.13 0.95 -0.75 4.56 5.03 2jzqA13 TYR 26 HB2 0.09 -0.03 0.06 -0.04 3.06 3.14 2jzqA13 TYR 26 HB3 0.11 0.07 0.00 -0.04 2.98 3.12 2jzqA13 TYR 26 HD2 0.25 0.08 -0.11 -0.04 7.15 7.33 2jzqA13 TYR 26 HE2 0.06 -0.06 -0.02 -0.04 6.85 6.78 2jzqA13 THR 27 H 0.15 0.09 0.07 -0.55 8.28 8.04 2jzqA13 THR 27 HA 0.27 0.15 0.46 -0.75 4.39 4.51 2jzqA13 THR 27 HB 0.42 0.13 0.05 -0.04 4.32 4.88 2jzqA13 THR 27 HG23 0.20 -0.01 0.01 -0.04 1.22 1.37 2jzqA13 ASP 28 H 0.11 0.13 0.09 -0.55 8.40 8.18 2jzqA13 ASP 28 HA 0.07 0.05 0.31 -0.75 4.63 4.30 2jzqA13 ASP 28 HB2 0.11 -0.08 -0.38 -0.04 2.71 2.31 2jzqA13 ASP 28 HB3 0.08 -0.07 0.19 -0.04 2.70 2.87 2jzqA13 PRO 29 HA 0.11 0.11 0.36 -0.51 4.44 4.51 2jzqA13 PRO 29 HB2 0.05 0.01 0.20 -0.04 2.28 2.49 2jzqA13 PRO 29 HB3 0.11 0.08 0.05 -0.04 2.02 2.21 2jzqA13 PRO 29 HG2 0.03 0.00 0.05 -0.04 2.03 2.08 2jzqA13 PRO 29 HG3 0.06 0.09 0.05 -0.04 2.03 2.18 2jzqA13 PRO 29 HD2 0.05 0.05 0.03 -0.04 3.68 3.77 2jzqA13 PRO 29 HD3 0.10 0.00 -0.17 -0.04 3.65 3.54 2jzqA13 THR 30 H 0.06 0.49 -0.05 -0.55 8.28 8.24 2jzqA13 THR 30 HA 0.02 0.20 0.89 -0.75 4.39 4.75 2jzqA13 THR 30 HB 0.02 -0.00 0.02 -0.04 4.32 4.32 2jzqA13 THR 30 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 2jzqA13 GLY 31 H 0.04 0.06 0.10 -0.55 8.43 8.08 2jzqA13 GLY 31 HA2 0.02 0.18 0.69 -0.51 4.01 4.38 2jzqA13 GLY 31 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 2jzqA13 GLY 32 H 0.03 0.10 0.13 -0.55 8.43 8.14 2jzqA13 GLY 32 HA2 0.03 0.15 0.68 -0.51 4.01 4.37 2jzqA13 GLY 32 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 2jzqA13 GLY 33 H 0.07 0.10 0.13 -0.55 8.43 8.18 2jzqA13 GLY 33 HA2 0.09 -0.10 0.32 -0.51 4.01 3.81 2jzqA13 GLY 33 HA3 0.06 0.05 0.36 -0.51 4.01 3.97 2jzqA13 PRO 34 HA 0.07 0.15 0.42 -0.51 4.44 4.56 2jzqA13 PRO 34 HB2 0.12 -0.00 0.04 -0.04 2.28 2.41 2jzqA13 PRO 34 HB3 0.10 0.07 0.17 -0.04 2.02 2.32 2jzqA13 PRO 34 HG2 0.26 -0.07 0.05 -0.04 2.03 2.23 2jzqA13 PRO 34 HG3 0.19 0.18 0.06 -0.04 2.03 2.42 2jzqA13 PRO 34 HD2 0.20 -0.06 0.10 -0.04 3.68 3.88 2jzqA13 PRO 34 HD3 0.11 0.10 -0.14 -0.04 3.65 3.69 2jzqA13 ARG 35 H 0.10 0.21 -0.08 -0.55 8.46 8.14 2jzqA13 ARG 35 HA 0.08 0.27 0.71 -0.75 4.34 4.65 2jzqA13 ARG 35 HB2 0.16 0.01 0.16 -0.04 1.90 2.19 2jzqA13 ARG 35 HB3 0.12 0.10 -0.01 -0.04 1.80 1.97 2jzqA13 ARG 35 HG2 -0.08 -0.18 -0.25 -0.04 1.67 1.12 2jzqA13 ARG 35 HG3 -0.28 0.07 0.00 -0.04 1.67 1.42 2jzqA13 ARG 35 HD2 0.10 0.12 -0.01 -0.04 3.22 3.39 2jzqA13 ARG 35 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.21 2jzqA13 ARG 36 H 0.04 0.44 -1.22 -0.55 8.46 7.17 2jzqA13 ARG 36 HA 0.01 -0.24 0.33 -0.75 4.34 3.69 2jzqA13 ARG 36 HB2 -0.03 0.00 0.03 -0.04 1.90 1.86 2jzqA13 ARG 36 HB3 0.02 0.07 0.13 -0.04 1.80 1.98 2jzqA13 ARG 36 HG2 0.02 0.44 0.09 -0.04 1.67 2.18 2jzqA13 ARG 36 HG3 0.02 -0.19 -0.10 -0.04 1.67 1.35 2jzqA13 ARG 36 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.13 2jzqA13 ARG 36 HD3 -0.00 0.05 -0.03 -0.04 3.22 3.20 2jzqA13 GLY 37 H 0.03 0.12 -0.85 -0.55 8.43 7.17 2jzqA13 GLY 37 HA2 0.00 0.07 0.28 -0.51 4.01 3.85 2jzqA13 GLY 37 HA3 0.04 0.07 0.25 -0.51 4.01 3.86 2jzqA13 ILE 38 H -0.03 0.57 -0.12 -0.55 8.25 8.13 2jzqA13 ILE 38 HA -0.08 0.14 0.67 -0.75 4.18 4.17 2jzqA13 ILE 38 HB -0.25 0.04 -0.01 -0.04 1.89 1.63 2jzqA13 ILE 38 HG12 -0.32 -0.08 -0.08 -0.04 1.49 0.97 2jzqA13 ILE 38 HG13 -0.86 0.02 -0.12 -0.04 1.21 0.21 2jzqA13 ILE 38 HG23 -0.59 -0.02 0.06 -0.04 0.93 0.34 2jzqA13 ILE 38 HD13 -0.68 -0.00 -0.24 -0.04 0.88 -0.09 2jzqA13 VAL 39 H -0.10 0.33 -0.19 -0.55 8.24 7.73 2jzqA13 VAL 39 HA -0.06 0.07 0.41 -0.75 4.13 3.80 2jzqA13 VAL 39 HB -0.00 -0.05 -0.20 -0.04 2.12 1.82 2jzqA13 VAL 39 HG13 0.08 -0.01 -0.07 -0.04 0.97 0.93 2jzqA13 VAL 39 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2jzqA13 GLU 40 H 0.00 -0.08 0.21 -0.55 8.60 8.18 2jzqA13 GLU 40 HA 0.14 0.01 0.29 -0.75 4.29 3.98 2jzqA13 GLU 40 HB2 -0.15 -0.05 0.10 -0.04 2.09 1.95 2jzqA13 GLU 40 HB3 -0.10 0.18 -0.07 -0.04 1.99 1.96 2jzqA13 GLU 40 HG2 -0.23 0.03 -0.18 -0.04 2.34 1.92 2jzqA13 GLU 40 HG3 -0.83 -0.03 0.08 -0.04 2.34 1.53 2jzqA13 GLN 41 H -0.01 0.16 -1.33 -0.55 8.47 6.75 2jzqA13 GLN 41 HA 0.01 -0.00 0.58 -0.75 4.36 4.18 2jzqA13 GLN 41 HB2 -0.01 0.17 0.14 -0.04 2.15 2.40 2jzqA13 GLN 41 HB3 -0.03 -0.08 0.14 -0.04 2.02 2.01 2jzqA13 GLN 41 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 2jzqA13 GLN 41 HG3 -0.02 -0.17 -0.16 -0.04 2.39 2.00 2jzqA13 GLN 41 HE21 0.02 0.11 0.09 -0.04 6.97 7.14 2jzqA13 GLN 41 HE22 0.02 -0.05 0.04 -0.04 7.69 7.66 2jzqA13 CYS 42 H -0.04 0.46 -0.01 -0.55 8.50 8.37 2jzqA13 CYS 42 HA -0.04 -0.07 0.14 -0.75 4.58 3.86 2jzqA13 CYS 42 HB2 -0.07 0.30 0.12 -0.04 2.97 3.27 2jzqA13 CYS 42 HB3 -0.05 -0.23 -0.21 -0.04 2.97 2.44 2jzqA13 CYS 43 H 0.06 0.65 -0.89 -0.55 8.50 7.77 2jzqA13 CYS 43 HA 0.00 0.45 0.59 -0.75 4.58 4.86 2jzqA13 CYS 43 HB2 0.14 0.11 -0.25 -0.04 2.97 2.93 2jzqA13 CYS 43 HB3 0.02 0.01 -0.15 -0.04 2.97 2.81 2jzqA13 HIS 44 H 0.33 0.29 -0.16 -0.55 8.41 8.33 2jzqA13 HIS 44 HA 0.07 0.05 0.77 -0.75 4.63 4.76 2jzqA13 HIS 44 HB2 0.00 0.08 0.30 -0.04 3.26 3.61 2jzqA13 HIS 44 HB3 0.02 -0.11 0.09 -0.04 3.20 3.17 2jzqA13 HIS 44 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 2jzqA13 HIS 44 HE1 0.01 -0.12 -0.03 -0.04 7.75 7.57 2jzqA13 SER 45 H 0.08 0.16 0.30 -0.55 8.46 8.44 2jzqA13 SER 45 HA -0.09 0.09 0.64 -0.75 4.49 4.38 2jzqA13 SER 45 HB2 -0.02 -0.07 0.21 -0.04 3.95 4.03 2jzqA13 SER 45 HB3 -0.04 -0.08 0.19 -0.04 3.93 3.97 2jzqA13 ILE 46 H -0.07 0.14 0.07 -0.55 8.25 7.84 2jzqA13 ILE 46 HA -0.12 0.22 0.52 -0.75 4.18 4.04 2jzqA13 ILE 46 HB -0.08 -0.10 -0.22 -0.04 1.89 1.44 2jzqA13 ILE 46 HG12 -0.02 -0.15 -0.60 -0.04 1.49 0.68 2jzqA13 ILE 46 HG13 -0.57 0.32 -0.29 -0.04 1.21 0.64 2jzqA13 ILE 46 HG23 0.07 -0.00 -0.03 -0.04 0.93 0.92 2jzqA13 ILE 46 HD13 -0.43 0.02 -0.31 -0.04 0.88 0.13 2jzqA13 CYS 47 H 0.11 0.41 0.30 -0.55 8.50 8.76 2jzqA13 CYS 47 HA -0.01 0.13 0.60 -0.75 4.58 4.54 2jzqA13 CYS 47 HB2 -0.07 -0.02 0.04 -0.04 2.97 2.88 2jzqA13 CYS 47 HB3 -0.11 0.01 0.19 -0.04 2.97 3.02 2jzqA13 SER 48 H -0.48 0.13 0.23 -0.55 8.46 7.79 2jzqA13 SER 48 HA -0.84 0.40 0.81 -0.75 4.49 4.11 2jzqA13 SER 48 HB2 0.02 -0.17 0.03 -0.04 3.95 3.79 2jzqA13 SER 48 HB3 -0.22 0.20 0.10 -0.04 3.93 3.97 2jzqA13 LEU 49 H -0.65 0.50 0.19 -0.55 8.37 7.87 2jzqA13 LEU 49 HA -0.09 0.01 0.30 -0.75 4.35 3.82 2jzqA13 LEU 49 HB2 -0.11 -0.01 0.07 -0.04 1.64 1.55 2jzqA13 LEU 49 HB3 -0.05 0.05 0.03 -0.04 1.64 1.63 2jzqA13 LEU 49 HG -0.48 0.07 0.22 -0.04 1.64 1.41 2jzqA13 LEU 49 HD13 -0.04 0.04 0.05 -0.04 0.93 0.94 2jzqA13 LEU 49 HD23 0.15 -0.02 0.04 -0.04 0.89 1.02 2jzqA13 TYR 50 H -0.07 0.05 -0.57 -0.55 8.29 7.15 2jzqA13 TYR 50 HA -0.03 0.12 0.36 -0.75 4.56 4.25 2jzqA13 TYR 50 HB2 -0.03 0.06 0.05 -0.04 3.06 3.10 2jzqA13 TYR 50 HB3 -0.06 0.00 0.07 -0.04 2.98 2.95 2jzqA13 TYR 50 HD2 -0.05 0.03 -0.26 -0.04 7.15 6.83 2jzqA13 TYR 50 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.80 2jzqA13 GLN 51 H -1.26 0.40 -0.08 -0.55 8.47 6.98 2jzqA13 GLN 51 HA -0.02 0.13 0.56 -0.75 4.36 4.27 2jzqA13 GLN 51 HB2 -0.09 0.04 0.10 -0.04 2.15 2.16 2jzqA13 GLN 51 HB3 -1.07 -0.08 0.23 -0.04 2.02 1.05 2jzqA13 GLN 51 HG2 -0.21 -0.05 0.07 -0.04 2.40 2.16 2jzqA13 GLN 51 HG3 0.07 0.03 -0.40 -0.04 2.39 2.05 2jzqA13 GLN 51 HE21 -0.06 -0.00 0.07 -0.04 6.97 6.94 2jzqA13 GLN 51 HE22 0.00 0.09 0.05 -0.04 7.69 7.80 2jzqA13 LEU 52 H -0.16 0.33 -0.04 -0.55 8.37 7.95 2jzqA13 LEU 52 HA 0.23 0.00 0.34 -0.75 4.35 4.16 2jzqA13 LEU 52 HB2 0.01 0.05 -0.07 -0.04 1.64 1.59 2jzqA13 LEU 52 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.55 2jzqA13 LEU 52 HG -0.07 -0.06 -0.06 -0.04 1.64 1.41 2jzqA13 LEU 52 HD13 0.19 0.05 -0.35 -0.04 0.93 0.78 2jzqA13 LEU 52 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.69 2jzqA13 GLU 53 H -0.02 0.32 -0.94 -0.55 8.60 7.42 2jzqA13 GLU 53 HA 0.01 0.02 0.40 -0.75 4.29 3.98 2jzqA13 GLU 53 HB2 0.01 -0.07 0.01 -0.04 2.09 1.99 2jzqA13 GLU 53 HB3 0.04 0.25 0.18 -0.04 1.99 2.42 2jzqA13 GLU 53 HG2 0.02 -0.01 -0.21 -0.04 2.34 2.10 2jzqA13 GLU 53 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 2jzqA13 ASN 54 H 0.00 0.53 -0.27 -0.55 8.53 8.24 2jzqA13 ASN 54 HA -0.05 0.13 0.66 -0.75 4.76 4.75 2jzqA13 ASN 54 HB2 -0.18 0.12 0.18 -0.04 2.88 2.96 2jzqA13 ASN 54 HB3 -0.23 -0.06 0.08 -0.04 2.79 2.54 2jzqA13 ASN 54 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 2jzqA13 ASN 54 HD22 -0.06 -0.03 0.03 -0.04 7.74 7.64 2jzqA13 TYR 55 H 0.06 0.20 -0.38 -0.55 8.29 7.62 2jzqA13 TYR 55 HA -0.16 0.09 0.58 -0.75 4.56 4.31 2jzqA13 TYR 55 HB2 -0.13 0.05 0.11 -0.04 3.06 3.05 2jzqA13 TYR 55 HB3 -0.23 -0.04 0.15 -0.04 2.98 2.81 2jzqA13 TYR 55 HD2 -0.12 0.06 -0.08 -0.04 7.15 6.97 2jzqA13 TYR 55 HE2 -0.05 -0.06 -0.06 -0.04 6.85 6.63 2jzqA13 CYS 56 H -0.02 0.09 -0.84 -0.55 8.50 7.18 2jzqA13 CYS 56 HA 0.04 -0.06 0.37 -0.75 4.58 4.17 2jzqA13 CYS 56 HB2 0.03 0.27 -0.04 -0.04 2.97 3.18 2jzqA13 CYS 56 HB3 0.07 -0.08 -0.02 -0.04 2.97 2.89 2jzqA13 ASN 57 H 0.13 0.06 -0.25 -0.55 8.53 7.92 2jzqA13 ASN 57 HA 0.41 0.04 0.19 -0.75 4.76 4.64 2jzqA13 ASN 57 HB2 0.13 0.29 0.13 -0.04 2.88 3.39 2jzqA13 ASN 57 HB3 0.11 -0.12 0.07 -0.04 2.79 2.80 2jzqA13 ASN 57 HD21 0.13 0.22 0.19 -0.04 7.03 7.52 2jzqA13 ASN 57 HD22 0.07 -0.16 0.05 -0.04 7.74 7.66