============================================================================= 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 7.161 3.174 -2.189 -99.200 -91.000 HIS 5 0.900 3.702 12.791 -4.188 -99.200 -91.000 TYR 16 0.840 2.812 -7.774 -7.441 -99.200 -91.000 PHE 24 1.000 -3.542 -6.128 -2.159 -99.200 -91.000 PHE 25 1.000 -5.992 -6.199 4.303 -99.200 -91.000 TYR 26 0.840 -7.179 -0.599 -1.819 -99.200 -91.000 HIS 44 0.900 -4.368 12.911 -2.408 -99.200 -91.000 TYR 50 0.840 6.502 3.770 7.539 -99.200 -91.000 TYR 55 0.840 -2.268 0.876 5.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA5 PHE 1 HA -0.00 -0.03 0.15 -0.75 4.62 3.98 2jzqA5 PHE 1 HB2 -0.00 -0.03 0.08 -0.04 3.15 3.15 2jzqA5 PHE 1 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.04 2jzqA5 PHE 1 HD2 -0.02 0.05 0.01 -0.04 7.28 7.29 2jzqA5 PHE 1 HE2 -0.04 -0.03 -0.01 -0.04 7.38 7.26 2jzqA5 PHE 1 HZ -0.06 -0.06 -0.25 -0.04 7.32 6.91 2jzqA5 VAL 2 H 0.19 0.10 0.03 -0.55 8.24 8.01 2jzqA5 VAL 2 HA -0.30 0.16 0.91 -0.75 4.13 4.15 2jzqA5 VAL 2 HB -0.02 -0.16 0.18 -0.04 2.12 2.07 2jzqA5 VAL 2 HG13 -0.05 0.04 -0.16 -0.04 0.97 0.77 2jzqA5 VAL 2 HG23 0.06 0.02 -0.06 -0.04 0.95 0.92 2jzqA5 ASN 3 H -0.02 0.08 0.10 -0.55 8.53 8.13 2jzqA5 ASN 3 HA 0.05 0.04 0.33 -0.75 4.76 4.43 2jzqA5 ASN 3 HB2 0.03 -0.04 0.17 -0.04 2.88 3.00 2jzqA5 ASN 3 HB3 0.05 0.05 0.05 -0.04 2.79 2.91 2jzqA5 ASN 3 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 2jzqA5 ASN 3 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 2jzqA5 GLN 4 H 0.30 0.20 0.44 -0.55 8.47 8.86 2jzqA5 GLN 4 HA 0.18 0.14 0.84 -0.75 4.36 4.76 2jzqA5 GLN 4 HB2 0.23 -0.02 -0.07 -0.04 2.15 2.24 2jzqA5 GLN 4 HB3 0.44 0.07 0.04 -0.04 2.02 2.53 2jzqA5 GLN 4 HG2 -0.02 0.08 -0.44 -0.04 2.40 1.98 2jzqA5 GLN 4 HG3 0.07 -0.06 0.10 -0.04 2.39 2.45 2jzqA5 GLN 4 HE21 -0.10 -0.04 -0.01 -0.04 6.97 6.78 2jzqA5 GLN 4 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 2jzqA5 HIS 5 H 0.23 0.07 0.15 -0.55 8.41 8.32 2jzqA5 HIS 5 HA 0.02 0.54 0.84 -0.75 4.63 5.27 2jzqA5 HIS 5 HB2 -0.02 -0.20 0.27 -0.04 3.26 3.27 2jzqA5 HIS 5 HB3 -0.03 0.09 0.15 -0.04 3.20 3.37 2jzqA5 HIS 5 HD2 0.03 -0.18 -0.03 -0.04 6.97 6.75 2jzqA5 HIS 5 HE1 0.02 -0.09 0.16 -0.04 7.75 7.80 2jzqA5 LEU 6 H -0.03 0.30 0.08 -0.55 8.37 8.17 2jzqA5 LEU 6 HA -0.10 0.07 0.82 -0.75 4.35 4.39 2jzqA5 LEU 6 HB2 -0.16 0.06 -0.10 -0.04 1.64 1.41 2jzqA5 LEU 6 HB3 -0.12 -0.05 -0.23 -0.04 1.64 1.19 2jzqA5 LEU 6 HG -0.23 -0.20 -0.39 -0.04 1.64 0.77 2jzqA5 LEU 6 HD13 -0.35 0.00 -0.22 -0.04 0.93 0.32 2jzqA5 LEU 6 HD23 -0.77 0.00 -0.11 -0.04 0.89 -0.02 2jzqA5 CYS 7 H -0.05 0.08 0.08 -0.55 8.50 8.05 2jzqA5 CYS 7 HA 0.00 0.29 0.78 -0.75 4.58 4.91 2jzqA5 CYS 7 HB2 -0.02 -0.11 0.06 -0.04 2.97 2.86 2jzqA5 CYS 7 HB3 -0.00 -0.03 0.11 -0.04 2.97 3.00 2jzqA5 GLY 8 H 0.05 0.23 0.10 -0.55 8.43 8.26 2jzqA5 GLY 8 HA2 0.15 0.07 0.29 -0.51 4.01 4.02 2jzqA5 GLY 8 HA3 0.13 0.11 0.31 -0.51 4.01 4.05 2jzqA5 SER 9 H 0.01 0.03 -0.52 -0.55 8.46 7.43 2jzqA5 SER 9 HA -0.01 0.11 0.42 -0.75 4.49 4.26 2jzqA5 SER 9 HB2 -0.02 -0.07 0.13 -0.04 3.95 3.94 2jzqA5 SER 9 HB3 -0.03 0.08 0.02 -0.04 3.93 3.96 2jzqA5 ASP 10 H -0.06 0.08 0.07 -0.55 8.40 7.95 2jzqA5 ASP 10 HA -0.10 0.07 0.44 -0.75 4.63 4.29 2jzqA5 ASP 10 HB2 -0.11 -0.14 0.19 -0.04 2.71 2.61 2jzqA5 ASP 10 HB3 -0.20 0.04 0.09 -0.04 2.70 2.59 2jzqA5 LEU 11 H -0.07 0.66 -0.84 -0.55 8.37 7.57 2jzqA5 LEU 11 HA -0.14 0.01 0.23 -0.75 4.35 3.70 2jzqA5 LEU 11 HB2 -0.02 -0.05 -0.55 -0.04 1.64 0.98 2jzqA5 LEU 11 HB3 -0.12 0.06 -0.13 -0.04 1.64 1.41 2jzqA5 LEU 11 HG -0.13 -0.02 -0.14 -0.04 1.64 1.31 2jzqA5 LEU 11 HD13 -0.04 -0.04 -0.43 -0.04 0.93 0.38 2jzqA5 LEU 11 HD23 -0.07 -0.00 -0.17 -0.04 0.89 0.60 2jzqA5 VAL 12 H -0.11 0.71 -0.01 -0.55 8.24 8.27 2jzqA5 VAL 12 HA -0.49 0.03 0.37 -0.75 4.13 3.28 2jzqA5 VAL 12 HB -0.23 -0.02 0.01 -0.04 2.12 1.83 2jzqA5 VAL 12 HG13 -0.04 -0.01 0.01 -0.04 0.97 0.89 2jzqA5 VAL 12 HG23 -0.07 0.08 0.19 -0.04 0.95 1.11 2jzqA5 GLU 13 H -0.12 0.28 -0.53 -0.55 8.60 7.68 2jzqA5 GLU 13 HA 0.08 0.08 0.43 -0.75 4.29 4.12 2jzqA5 GLU 13 HB2 -0.07 0.03 0.11 -0.04 2.09 2.11 2jzqA5 GLU 13 HB3 -0.08 0.05 0.08 -0.04 1.99 2.00 2jzqA5 GLU 13 HG2 0.04 0.02 -0.06 -0.04 2.34 2.30 2jzqA5 GLU 13 HG3 0.08 0.01 0.01 -0.04 2.34 2.40 2jzqA5 ALA 14 H -0.15 0.92 0.03 -0.55 8.40 8.66 2jzqA5 ALA 14 HA -0.05 0.03 0.37 -0.75 4.34 3.93 2jzqA5 ALA 14 HB3 -0.17 0.05 0.06 -0.04 1.41 1.32 2jzqA5 LEU 15 H -0.17 0.91 -0.14 -0.55 8.37 8.42 2jzqA5 LEU 15 HA -0.11 0.01 0.32 -0.75 4.35 3.82 2jzqA5 LEU 15 HB2 -0.39 0.24 0.12 -0.04 1.64 1.57 2jzqA5 LEU 15 HB3 -0.60 -0.04 -0.09 -0.04 1.64 0.87 2jzqA5 LEU 15 HG -0.10 -0.10 -0.03 -0.04 1.64 1.38 2jzqA5 LEU 15 HD13 -0.20 -0.00 -0.11 -0.04 0.93 0.58 2jzqA5 LEU 15 HD23 0.01 0.07 -0.14 -0.04 0.89 0.79 2jzqA5 TYR 16 H -0.21 0.58 -0.41 -0.55 8.29 7.71 2jzqA5 TYR 16 HA -0.29 -0.14 0.37 -0.75 4.56 3.75 2jzqA5 TYR 16 HB2 -0.30 -0.08 0.15 -0.04 3.06 2.79 2jzqA5 TYR 16 HB3 -0.20 0.00 0.39 -0.04 2.98 3.13 2jzqA5 TYR 16 HD2 -0.09 -0.03 0.06 -0.04 7.15 7.05 2jzqA5 TYR 16 HE2 -0.03 -0.01 0.03 -0.04 6.85 6.79 2jzqA5 LEU 17 H -0.14 0.31 -1.01 -0.55 8.37 6.98 2jzqA5 LEU 17 HA -0.38 0.04 0.60 -0.75 4.35 3.85 2jzqA5 LEU 17 HB2 -0.07 0.17 0.26 -0.04 1.64 1.95 2jzqA5 LEU 17 HB3 -0.04 -0.05 0.09 -0.04 1.64 1.59 2jzqA5 LEU 17 HG -0.09 -0.04 -0.01 -0.04 1.64 1.47 2jzqA5 LEU 17 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.51 2jzqA5 LEU 17 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 2jzqA5 VAL 18 H -0.06 0.71 0.22 -0.55 8.24 8.56 2jzqA5 VAL 18 HA -0.03 -0.03 0.32 -0.75 4.13 3.63 2jzqA5 VAL 18 HB -0.02 0.04 -0.17 -0.04 2.12 1.93 2jzqA5 VAL 18 HG13 -0.00 -0.03 0.01 -0.04 0.97 0.91 2jzqA5 VAL 18 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 2jzqA5 CYS 19 H -0.10 0.50 -0.73 -0.55 8.50 7.63 2jzqA5 CYS 19 HA -0.01 0.09 0.67 -0.75 4.58 4.58 2jzqA5 CYS 19 HB2 -0.03 0.43 0.01 -0.04 2.97 3.33 2jzqA5 CYS 19 HB3 0.06 -0.13 -0.10 -0.04 2.97 2.75 2jzqA5 GLY 20 H -0.13 0.25 -0.06 -0.55 8.43 7.95 2jzqA5 GLY 20 HA2 -0.23 0.11 0.51 -0.51 4.01 3.89 2jzqA5 GLY 20 HA3 -0.13 0.09 0.46 -0.51 4.01 3.93 2jzqA5 GLU 21 H -0.01 0.82 0.36 -0.55 8.60 9.22 2jzqA5 GLU 21 HA 0.04 0.17 0.86 -0.75 4.29 4.61 2jzqA5 GLU 21 HB2 0.00 0.00 0.01 -0.04 2.09 2.06 2jzqA5 GLU 21 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 2jzqA5 GLU 21 HG2 0.03 -0.02 0.13 -0.04 2.34 2.44 2jzqA5 GLU 21 HG3 0.02 0.05 0.02 -0.04 2.34 2.40 2jzqA5 ARG 22 H 0.02 0.33 -0.09 -0.55 8.46 8.17 2jzqA5 ARG 22 HA 0.04 0.11 0.52 -0.75 4.34 4.26 2jzqA5 ARG 22 HB2 0.03 -0.07 0.05 -0.04 1.90 1.87 2jzqA5 ARG 22 HB3 0.04 0.01 0.12 -0.04 1.80 1.92 2jzqA5 ARG 22 HG2 0.01 -0.09 0.06 -0.04 1.67 1.60 2jzqA5 ARG 22 HG3 0.00 0.22 0.21 -0.04 1.67 2.06 2jzqA5 ARG 22 HD2 0.01 0.00 0.06 -0.04 3.22 3.25 2jzqA5 ARG 22 HD3 0.02 0.01 0.06 -0.04 3.22 3.27 2jzqA5 GLY 23 H 0.09 -0.02 -0.68 -0.55 8.43 7.27 2jzqA5 GLY 23 HA2 0.14 -0.03 0.25 -0.51 4.01 3.86 2jzqA5 GLY 23 HA3 0.09 0.10 0.36 -0.51 4.01 4.06 2jzqA5 PHE 24 H 0.36 0.04 -0.02 -0.55 8.34 8.17 2jzqA5 PHE 24 HA -0.14 0.09 0.55 -0.75 4.62 4.36 2jzqA5 PHE 24 HB2 -0.20 0.11 0.01 -0.04 3.15 3.03 2jzqA5 PHE 24 HB3 -0.05 -0.07 -0.07 -0.04 3.06 2.83 2jzqA5 PHE 24 HD2 -0.14 0.05 -0.04 -0.04 7.28 7.11 2jzqA5 PHE 24 HE2 -0.23 -0.02 -0.16 -0.04 7.38 6.93 2jzqA5 PHE 24 HZ -0.06 -0.04 -0.13 -0.04 7.32 7.04 2jzqA5 PHE 25 H -0.78 0.41 0.15 -0.55 8.34 7.57 2jzqA5 PHE 25 HA -1.00 0.06 0.44 -0.75 4.62 3.37 2jzqA5 PHE 25 HB2 -0.17 -0.10 0.03 -0.04 3.15 2.87 2jzqA5 PHE 25 HB3 -0.23 0.14 -0.29 -0.04 3.06 2.65 2jzqA5 PHE 25 HD2 -0.02 -0.06 -0.65 -0.04 7.28 6.52 2jzqA5 PHE 25 HE2 0.06 -0.15 -0.05 -0.04 7.38 7.20 2jzqA5 PHE 25 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 2jzqA5 TYR 26 H 0.24 0.20 0.06 -0.55 8.29 8.24 2jzqA5 TYR 26 HA 0.19 0.17 0.95 -0.75 4.56 5.11 2jzqA5 TYR 26 HB2 0.07 -0.04 -0.01 -0.04 3.06 3.03 2jzqA5 TYR 26 HB3 0.09 0.02 0.02 -0.04 2.98 3.07 2jzqA5 TYR 26 HD2 0.13 0.00 0.01 -0.04 7.15 7.26 2jzqA5 TYR 26 HE2 0.04 -0.05 -0.03 -0.04 6.85 6.77 2jzqA5 THR 27 H 0.57 0.14 0.05 -0.55 8.28 8.50 2jzqA5 THR 27 HA 0.17 0.12 0.49 -0.75 4.39 4.42 2jzqA5 THR 27 HB 0.40 0.10 0.05 -0.04 4.32 4.83 2jzqA5 THR 27 HG23 0.43 0.00 0.04 -0.04 1.22 1.64 2jzqA5 ASP 28 H 0.07 0.12 0.10 -0.55 8.40 8.14 2jzqA5 ASP 28 HA 0.02 0.06 0.30 -0.75 4.63 4.25 2jzqA5 ASP 28 HB2 0.06 -0.05 -0.26 -0.04 2.71 2.43 2jzqA5 ASP 28 HB3 0.02 -0.03 0.09 -0.04 2.70 2.74 2jzqA5 PRO 29 HA -0.09 0.06 0.36 -0.51 4.44 4.26 2jzqA5 PRO 29 HB2 -0.01 0.01 0.11 -0.04 2.28 2.35 2jzqA5 PRO 29 HB3 0.02 0.08 0.01 -0.04 2.02 2.10 2jzqA5 PRO 29 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2jzqA5 PRO 29 HG3 0.01 0.09 0.05 -0.04 2.03 2.15 2jzqA5 PRO 29 HD2 0.00 0.05 0.07 -0.04 3.68 3.76 2jzqA5 PRO 29 HD3 0.04 0.02 -0.15 -0.04 3.65 3.52 2jzqA5 THR 30 H -0.07 0.22 0.15 -0.55 8.28 8.03 2jzqA5 THR 30 HA -0.03 0.21 0.89 -0.75 4.39 4.71 2jzqA5 THR 30 HB -0.02 0.00 0.01 -0.04 4.32 4.27 2jzqA5 THR 30 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.93 2jzqA5 GLY 31 H -0.04 0.23 0.18 -0.55 8.43 8.25 2jzqA5 GLY 31 HA2 -0.05 0.11 0.40 -0.51 4.01 3.96 2jzqA5 GLY 31 HA3 -0.03 0.06 0.31 -0.51 4.01 3.85 2jzqA5 GLY 32 H -0.02 0.14 0.12 -0.55 8.43 8.12 2jzqA5 GLY 32 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 2jzqA5 GLY 32 HA3 -0.01 0.00 0.38 -0.51 4.01 3.88 2jzqA5 GLY 33 H -0.01 0.15 0.17 -0.55 8.43 8.19 2jzqA5 GLY 33 HA2 -0.02 0.18 0.88 -0.51 4.01 4.54 2jzqA5 GLY 33 HA3 0.00 -0.07 0.37 -0.51 4.01 3.80 2jzqA5 PRO 34 HA -0.01 0.12 0.56 -0.51 4.44 4.60 2jzqA5 PRO 34 HB2 -0.00 0.09 0.21 -0.04 2.28 2.53 2jzqA5 PRO 34 HB3 -0.02 -0.10 0.21 -0.04 2.02 2.06 2jzqA5 PRO 34 HG2 -0.10 0.06 0.19 -0.04 2.03 2.15 2jzqA5 PRO 34 HG3 -0.11 -0.23 0.24 -0.04 2.03 1.89 2jzqA5 PRO 34 HD2 -0.09 0.03 0.13 -0.04 3.68 3.71 2jzqA5 PRO 34 HD3 -0.08 0.38 -0.28 -0.04 3.65 3.63 2jzqA5 ARG 35 H 0.01 0.26 -0.01 -0.55 8.46 8.17 2jzqA5 ARG 35 HA 0.08 0.24 0.76 -0.75 4.34 4.67 2jzqA5 ARG 35 HB2 0.12 -0.07 0.13 -0.04 1.90 2.04 2jzqA5 ARG 35 HB3 0.20 0.06 0.10 -0.04 1.80 2.11 2jzqA5 ARG 35 HG2 0.20 -0.07 -0.28 -0.04 1.67 1.48 2jzqA5 ARG 35 HG3 0.07 -0.05 -0.10 -0.04 1.67 1.56 2jzqA5 ARG 35 HD2 0.35 -0.07 -0.00 -0.04 3.22 3.46 2jzqA5 ARG 35 HD3 0.28 0.31 -0.03 -0.04 3.22 3.74 2jzqA5 ARG 36 H 0.01 0.42 -1.16 -0.55 8.46 7.18 2jzqA5 ARG 36 HA 0.01 -0.12 0.35 -0.75 4.34 3.83 2jzqA5 ARG 36 HB2 -0.04 -0.04 0.13 -0.04 1.90 1.91 2jzqA5 ARG 36 HB3 -0.01 0.23 0.12 -0.04 1.80 2.10 2jzqA5 ARG 36 HG2 -0.02 0.01 -0.37 -0.04 1.67 1.25 2jzqA5 ARG 36 HG3 -0.03 0.06 -0.01 -0.04 1.67 1.64 2jzqA5 ARG 36 HD2 0.00 0.41 -0.03 -0.04 3.22 3.56 2jzqA5 ARG 36 HD3 0.02 -0.35 -0.11 -0.04 3.22 2.73 2jzqA5 GLY 37 H 0.04 0.11 -0.84 -0.55 8.43 7.19 2jzqA5 GLY 37 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 2jzqA5 GLY 37 HA3 0.06 0.07 0.26 -0.51 4.01 3.89 2jzqA5 ILE 38 H 0.01 0.43 -0.09 -0.55 8.25 8.05 2jzqA5 ILE 38 HA -0.05 0.13 0.68 -0.75 4.18 4.19 2jzqA5 ILE 38 HB -0.19 0.04 0.01 -0.04 1.89 1.70 2jzqA5 ILE 38 HG12 -0.32 -0.07 0.04 -0.04 1.49 1.10 2jzqA5 ILE 38 HG13 -1.19 0.06 -0.08 -0.04 1.21 -0.04 2jzqA5 ILE 38 HG23 -0.41 0.05 0.07 -0.04 0.93 0.60 2jzqA5 ILE 38 HD13 -0.50 0.01 -0.30 -0.04 0.88 0.04 2jzqA5 VAL 39 H -0.02 0.24 -0.20 -0.55 8.24 7.70 2jzqA5 VAL 39 HA -0.00 0.16 0.61 -0.75 4.13 4.15 2jzqA5 VAL 39 HB 0.03 -0.04 -0.22 -0.04 2.12 1.86 2jzqA5 VAL 39 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.88 2jzqA5 VAL 39 HG23 0.14 0.02 -0.07 -0.04 0.95 1.00 2jzqA5 GLU 40 H 0.01 0.04 0.27 -0.55 8.60 8.38 2jzqA5 GLU 40 HA 0.26 0.01 0.37 -0.75 4.29 4.18 2jzqA5 GLU 40 HB2 -0.15 -0.06 0.11 -0.04 2.09 1.95 2jzqA5 GLU 40 HB3 -0.10 0.14 0.02 -0.04 1.99 2.01 2jzqA5 GLU 40 HG2 -0.31 0.03 -0.18 -0.04 2.34 1.84 2jzqA5 GLU 40 HG3 -1.50 -0.02 0.11 -0.04 2.34 0.89 2jzqA5 GLN 41 H 0.02 0.09 -1.12 -0.55 8.47 6.91 2jzqA5 GLN 41 HA 0.03 -0.02 0.53 -0.75 4.36 4.15 2jzqA5 GLN 41 HB2 0.01 0.19 0.15 -0.04 2.15 2.45 2jzqA5 GLN 41 HB3 -0.01 -0.10 0.11 -0.04 2.02 1.98 2jzqA5 GLN 41 HG2 0.00 -0.05 -0.10 -0.04 2.40 2.22 2jzqA5 GLN 41 HG3 -0.01 -0.07 -0.40 -0.04 2.39 1.87 2jzqA5 GLN 41 HE21 0.01 -0.04 0.05 -0.04 6.97 6.94 2jzqA5 GLN 41 HE22 0.02 -0.02 0.04 -0.04 7.69 7.68 2jzqA5 CYS 42 H -0.01 0.27 -0.12 -0.55 8.50 8.09 2jzqA5 CYS 42 HA -0.03 -0.07 0.18 -0.75 4.58 3.91 2jzqA5 CYS 42 HB2 -0.03 0.12 0.19 -0.04 2.97 3.21 2jzqA5 CYS 42 HB3 -0.04 -0.16 0.13 -0.04 2.97 2.86 2jzqA5 CYS 43 H 0.05 0.29 -0.43 -0.55 8.50 7.87 2jzqA5 CYS 43 HA 0.01 -0.15 -0.17 -0.75 4.58 3.51 2jzqA5 CYS 43 HB2 0.05 -0.10 0.09 -0.04 2.97 2.98 2jzqA5 CYS 43 HB3 0.21 -0.05 -0.01 -0.04 2.97 3.08 2jzqA5 HIS 44 H 0.34 0.16 -0.40 -0.55 8.41 7.97 2jzqA5 HIS 44 HA 0.12 0.01 0.67 -0.75 4.63 4.68 2jzqA5 HIS 44 HB2 0.02 0.08 0.35 -0.04 3.26 3.67 2jzqA5 HIS 44 HB3 0.04 -0.11 0.09 -0.04 3.20 3.18 2jzqA5 HIS 44 HD2 0.03 -0.02 0.02 -0.04 6.97 6.96 2jzqA5 HIS 44 HE1 0.01 -0.10 -0.02 -0.04 7.75 7.60 2jzqA5 SER 45 H 0.11 0.07 0.24 -0.55 8.46 8.33 2jzqA5 SER 45 HA -0.04 0.02 0.44 -0.75 4.49 4.16 2jzqA5 SER 45 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 2jzqA5 SER 45 HB3 -0.01 -0.06 0.13 -0.04 3.93 3.95 2jzqA5 ILE 46 H -0.06 0.11 0.06 -0.55 8.25 7.82 2jzqA5 ILE 46 HA -0.13 0.32 0.60 -0.75 4.18 4.22 2jzqA5 ILE 46 HB -0.07 -0.11 -0.17 -0.04 1.89 1.50 2jzqA5 ILE 46 HG12 -0.03 -0.13 -0.46 -0.04 1.49 0.83 2jzqA5 ILE 46 HG13 -0.51 0.33 -0.41 -0.04 1.21 0.58 2jzqA5 ILE 46 HG23 0.05 -0.07 -0.06 -0.04 0.93 0.81 2jzqA5 ILE 46 HD13 -0.41 0.05 -0.31 -0.04 0.88 0.18 2jzqA5 CYS 47 H 0.10 0.40 0.27 -0.55 8.50 8.72 2jzqA5 CYS 47 HA 0.03 0.13 0.67 -0.75 4.58 4.66 2jzqA5 CYS 47 HB2 -0.02 0.01 -0.06 -0.04 2.97 2.86 2jzqA5 CYS 47 HB3 -0.06 0.00 0.13 -0.04 2.97 3.00 2jzqA5 SER 48 H -0.26 0.13 0.19 -0.55 8.46 7.97 2jzqA5 SER 48 HA -0.53 0.35 0.82 -0.75 4.49 4.38 2jzqA5 SER 48 HB2 0.15 -0.12 0.03 -0.04 3.95 3.97 2jzqA5 SER 48 HB3 -0.11 0.12 0.05 -0.04 3.93 3.95 2jzqA5 LEU 49 H -0.46 0.42 0.13 -0.55 8.37 7.91 2jzqA5 LEU 49 HA -0.02 0.04 0.31 -0.75 4.35 3.92 2jzqA5 LEU 49 HB2 -0.08 -0.02 0.10 -0.04 1.64 1.60 2jzqA5 LEU 49 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 2jzqA5 LEU 49 HG -0.01 0.06 0.05 -0.04 1.64 1.69 2jzqA5 LEU 49 HD13 0.20 -0.02 0.02 -0.04 0.93 1.09 2jzqA5 LEU 49 HD23 -0.42 -0.01 0.15 -0.04 0.89 0.56 2jzqA5 TYR 50 H 0.04 0.04 -0.57 -0.55 8.29 7.25 2jzqA5 TYR 50 HA -0.02 0.11 0.37 -0.75 4.56 4.27 2jzqA5 TYR 50 HB2 -0.02 0.06 0.06 -0.04 3.06 3.12 2jzqA5 TYR 50 HB3 -0.05 -0.01 0.08 -0.04 2.98 2.96 2jzqA5 TYR 50 HD2 -0.03 0.01 -0.18 -0.04 7.15 6.90 2jzqA5 TYR 50 HE2 -0.00 0.02 -0.01 -0.04 6.85 6.83 2jzqA5 GLN 51 H -1.39 0.32 -0.04 -0.55 8.47 6.81 2jzqA5 GLN 51 HA -0.26 0.12 0.53 -0.75 4.36 4.00 2jzqA5 GLN 51 HB2 -0.16 0.03 0.09 -0.04 2.15 2.06 2jzqA5 GLN 51 HB3 -1.42 -0.05 0.15 -0.04 2.02 0.66 2jzqA5 GLN 51 HG2 -0.38 -0.37 0.17 -0.04 2.40 1.77 2jzqA5 GLN 51 HG3 -0.24 0.05 -0.01 -0.04 2.39 2.15 2jzqA5 GLN 51 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.92 2jzqA5 GLN 51 HE22 0.04 0.01 -0.01 -0.04 7.69 7.70 2jzqA5 LEU 52 H -0.16 0.32 -0.22 -0.55 8.37 7.76 2jzqA5 LEU 52 HA 0.28 0.06 0.47 -0.75 4.35 4.41 2jzqA5 LEU 52 HB2 0.03 0.02 -0.02 -0.04 1.64 1.62 2jzqA5 LEU 52 HB3 0.02 0.00 -0.07 -0.04 1.64 1.56 2jzqA5 LEU 52 HG -0.02 -0.02 -0.15 -0.04 1.64 1.41 2jzqA5 LEU 52 HD13 0.14 -0.02 -0.42 -0.04 0.93 0.59 2jzqA5 LEU 52 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 2jzqA5 GLU 53 H -0.03 0.54 -0.35 -0.55 8.60 8.22 2jzqA5 GLU 53 HA 0.00 0.04 0.38 -0.75 4.29 3.95 2jzqA5 GLU 53 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 2jzqA5 GLU 53 HB3 0.02 0.18 0.15 -0.04 1.99 2.30 2jzqA5 GLU 53 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.18 2jzqA5 GLU 53 HG3 0.00 0.01 0.12 -0.04 2.34 2.44 2jzqA5 ASN 54 H -0.03 0.22 -0.63 -0.55 8.53 7.55 2jzqA5 ASN 54 HA -0.07 0.16 0.63 -0.75 4.76 4.73 2jzqA5 ASN 54 HB2 -0.25 0.12 0.09 -0.04 2.88 2.79 2jzqA5 ASN 54 HB3 -0.22 -0.05 0.08 -0.04 2.79 2.56 2jzqA5 ASN 54 HD21 0.01 0.05 0.15 -0.04 7.03 7.20 2jzqA5 ASN 54 HD22 0.07 -0.07 0.01 -0.04 7.74 7.70 2jzqA5 TYR 55 H 0.03 0.25 -0.41 -0.55 8.29 7.61 2jzqA5 TYR 55 HA -0.08 0.09 0.64 -0.75 4.56 4.46 2jzqA5 TYR 55 HB2 -0.09 0.08 0.14 -0.04 3.06 3.14 2jzqA5 TYR 55 HB3 -0.13 -0.06 0.16 -0.04 2.98 2.91 2jzqA5 TYR 55 HD2 -0.00 0.04 0.10 -0.04 7.15 7.24 2jzqA5 TYR 55 HE2 0.02 -0.06 -0.03 -0.04 6.85 6.74 2jzqA5 CYS 56 H -0.06 0.10 -0.73 -0.55 8.50 7.26 2jzqA5 CYS 56 HA -0.12 -0.10 0.44 -0.75 4.58 4.05 2jzqA5 CYS 56 HB2 -0.01 0.23 -0.03 -0.04 2.97 3.12 2jzqA5 CYS 56 HB3 0.01 -0.06 -0.01 -0.04 2.97 2.88 2jzqA5 ASN 57 H 0.05 0.08 -0.14 -0.55 8.53 7.98 2jzqA5 ASN 57 HA 0.42 0.00 0.13 -0.75 4.76 4.56 2jzqA5 ASN 57 HB2 0.12 0.47 0.32 -0.04 2.88 3.75 2jzqA5 ASN 57 HB3 0.09 -0.11 0.12 -0.04 2.79 2.85 2jzqA5 ASN 57 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 2jzqA5 ASN 57 HD22 0.05 -0.08 0.03 -0.04 7.74 7.70