============================================================================= 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 8.092 2.712 -2.432 -99.200 -91.000 HIS 5 0.900 3.671 12.806 -3.786 -99.200 -91.000 TYR 16 0.840 2.751 -7.765 -7.331 -99.200 -91.000 PHE 24 1.000 -3.704 -5.805 -1.935 -99.200 -91.000 PHE 25 1.000 -6.066 -5.530 4.548 -99.200 -91.000 TYR 26 0.840 -7.084 -0.162 -1.886 -99.200 -91.000 HIS 44 0.900 -4.443 12.813 -1.888 -99.200 -91.000 TYR 50 0.840 6.819 3.545 7.509 -99.200 -91.000 TYR 55 0.840 -1.648 1.511 5.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA1 PHE 1 HA 0.01 -0.06 0.20 -0.75 4.62 4.01 2jzqA1 PHE 1 HB2 0.01 0.02 0.05 -0.04 3.15 3.19 2jzqA1 PHE 1 HB3 0.01 -0.04 0.00 -0.04 3.06 3.00 2jzqA1 PHE 1 HD2 0.01 -0.00 -0.20 -0.04 7.28 7.04 2jzqA1 PHE 1 HE2 -0.00 0.05 0.09 -0.04 7.38 7.48 2jzqA1 PHE 1 HZ -0.01 0.03 0.03 -0.04 7.32 7.33 2jzqA1 VAL 2 H -0.88 0.18 0.11 -0.55 8.24 7.09 2jzqA1 VAL 2 HA 0.21 0.08 0.51 -0.75 4.13 4.18 2jzqA1 VAL 2 HB 0.01 -0.16 0.14 -0.04 2.12 2.07 2jzqA1 VAL 2 HG13 0.04 0.02 -0.12 -0.04 0.97 0.88 2jzqA1 VAL 2 HG23 -0.12 0.01 -0.23 -0.04 0.95 0.57 2jzqA1 ASN 3 H 0.04 0.14 0.08 -0.55 8.53 8.25 2jzqA1 ASN 3 HA 0.07 0.05 0.42 -0.75 4.76 4.54 2jzqA1 ASN 3 HB2 0.02 -0.00 0.19 -0.04 2.88 3.05 2jzqA1 ASN 3 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 2jzqA1 ASN 3 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 2jzqA1 ASN 3 HD22 0.07 -0.01 -0.03 -0.04 7.74 7.73 2jzqA1 GLN 4 H -0.09 0.28 0.46 -0.55 8.47 8.59 2jzqA1 GLN 4 HA -0.03 0.21 0.89 -0.75 4.36 4.69 2jzqA1 GLN 4 HB2 -0.12 -0.03 0.09 -0.04 2.15 2.05 2jzqA1 GLN 4 HB3 -0.25 -0.02 -0.17 -0.04 2.02 1.55 2jzqA1 GLN 4 HG2 -0.40 0.02 0.15 -0.04 2.40 2.13 2jzqA1 GLN 4 HG3 -0.28 -0.01 -0.20 -0.04 2.39 1.86 2jzqA1 GLN 4 HE21 -0.68 -0.01 -0.01 -0.04 6.97 6.22 2jzqA1 GLN 4 HE22 -1.19 -0.01 0.05 -0.04 7.69 6.49 2jzqA1 HIS 5 H 0.13 0.09 0.15 -0.55 8.41 8.23 2jzqA1 HIS 5 HA 0.01 0.47 0.89 -0.75 4.63 5.25 2jzqA1 HIS 5 HB2 -0.03 -0.19 0.25 -0.04 3.26 3.24 2jzqA1 HIS 5 HB3 -0.03 0.11 0.10 -0.04 3.20 3.35 2jzqA1 HIS 5 HD2 -0.02 -0.16 -0.02 -0.04 6.97 6.72 2jzqA1 HIS 5 HE1 0.02 0.11 0.17 -0.04 7.75 8.00 2jzqA1 LEU 6 H 0.04 0.29 0.15 -0.55 8.37 8.30 2jzqA1 LEU 6 HA 0.06 0.08 0.83 -0.75 4.35 4.56 2jzqA1 LEU 6 HB2 0.14 0.05 -0.06 -0.04 1.64 1.72 2jzqA1 LEU 6 HB3 0.10 -0.08 -0.25 -0.04 1.64 1.36 2jzqA1 LEU 6 HG 0.09 -0.21 -0.45 -0.04 1.64 1.03 2jzqA1 LEU 6 HD13 0.04 0.02 -0.17 -0.04 0.93 0.79 2jzqA1 LEU 6 HD23 0.35 -0.01 -0.08 -0.04 0.89 1.12 2jzqA1 CYS 7 H 0.04 0.08 0.07 -0.55 8.50 8.14 2jzqA1 CYS 7 HA 0.05 0.28 0.78 -0.75 4.58 4.95 2jzqA1 CYS 7 HB2 0.02 -0.09 0.07 -0.04 2.97 2.92 2jzqA1 CYS 7 HB3 0.03 -0.04 0.13 -0.04 2.97 3.05 2jzqA1 GLY 8 H 0.09 0.25 0.12 -0.55 8.43 8.34 2jzqA1 GLY 8 HA2 0.23 0.05 0.29 -0.51 4.01 4.08 2jzqA1 GLY 8 HA3 0.14 0.10 0.32 -0.51 4.01 4.06 2jzqA1 SER 9 H 0.02 0.05 -0.46 -0.55 8.46 7.52 2jzqA1 SER 9 HA -0.03 0.11 0.42 -0.75 4.49 4.23 2jzqA1 SER 9 HB2 -0.00 -0.08 0.14 -0.04 3.95 3.97 2jzqA1 SER 9 HB3 -0.02 0.08 0.03 -0.04 3.93 3.98 2jzqA1 ASP 10 H 0.01 0.09 0.07 -0.55 8.40 8.02 2jzqA1 ASP 10 HA -0.00 0.08 0.44 -0.75 4.63 4.40 2jzqA1 ASP 10 HB2 0.03 -0.14 0.19 -0.04 2.71 2.75 2jzqA1 ASP 10 HB3 0.05 0.03 0.10 -0.04 2.70 2.84 2jzqA1 LEU 11 H 0.03 0.69 -0.83 -0.55 8.37 7.72 2jzqA1 LEU 11 HA 0.06 -0.00 0.25 -0.75 4.35 3.90 2jzqA1 LEU 11 HB2 0.10 -0.01 -0.71 -0.04 1.64 0.98 2jzqA1 LEU 11 HB3 0.16 0.06 -0.18 -0.04 1.64 1.64 2jzqA1 LEU 11 HG 0.06 -0.03 -0.18 -0.04 1.64 1.45 2jzqA1 LEU 11 HD13 0.05 -0.06 -0.62 -0.04 0.93 0.27 2jzqA1 LEU 11 HD23 0.06 -0.02 -0.19 -0.04 0.89 0.70 2jzqA1 VAL 12 H -0.04 0.72 -0.02 -0.55 8.24 8.35 2jzqA1 VAL 12 HA -0.35 0.02 0.36 -0.75 4.13 3.42 2jzqA1 VAL 12 HB -0.22 -0.02 0.01 -0.04 2.12 1.86 2jzqA1 VAL 12 HG13 -0.15 -0.02 0.01 -0.04 0.97 0.76 2jzqA1 VAL 12 HG23 -0.10 0.08 0.20 -0.04 0.95 1.09 2jzqA1 GLU 13 H -0.06 0.27 -0.54 -0.55 8.60 7.72 2jzqA1 GLU 13 HA -0.11 0.09 0.41 -0.75 4.29 3.93 2jzqA1 GLU 13 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.20 2jzqA1 GLU 13 HB3 -0.00 0.02 -0.01 -0.04 1.99 1.97 2jzqA1 GLU 13 HG2 -0.22 0.02 0.00 -0.04 2.34 2.10 2jzqA1 GLU 13 HG3 -0.11 0.03 -0.02 -0.04 2.34 2.20 2jzqA1 ALA 14 H 0.04 0.76 0.03 -0.55 8.40 8.68 2jzqA1 ALA 14 HA 0.02 0.03 0.37 -0.75 4.34 4.01 2jzqA1 ALA 14 HB3 0.06 0.02 0.07 -0.04 1.41 1.53 2jzqA1 LEU 15 H -0.06 0.82 -0.22 -0.55 8.37 8.36 2jzqA1 LEU 15 HA -0.08 0.00 0.33 -0.75 4.35 3.85 2jzqA1 LEU 15 HB2 -0.22 0.23 0.13 -0.04 1.64 1.74 2jzqA1 LEU 15 HB3 -0.46 -0.03 -0.09 -0.04 1.64 1.02 2jzqA1 LEU 15 HG 0.03 -0.14 -0.02 -0.04 1.64 1.47 2jzqA1 LEU 15 HD13 0.16 -0.00 -0.13 -0.04 0.93 0.91 2jzqA1 LEU 15 HD23 0.12 0.05 -0.13 -0.04 0.89 0.88 2jzqA1 TYR 16 H -0.10 0.48 -0.47 -0.55 8.29 7.65 2jzqA1 TYR 16 HA -0.24 -0.12 0.40 -0.75 4.56 3.84 2jzqA1 TYR 16 HB2 -0.25 -0.08 0.15 -0.04 3.06 2.85 2jzqA1 TYR 16 HB3 -0.15 0.01 0.42 -0.04 2.98 3.21 2jzqA1 TYR 16 HD2 -0.07 0.05 -0.19 -0.04 7.15 6.89 2jzqA1 TYR 16 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 2jzqA1 LEU 17 H 0.03 0.31 -0.83 -0.55 8.37 7.33 2jzqA1 LEU 17 HA -0.03 0.05 0.58 -0.75 4.35 4.20 2jzqA1 LEU 17 HB2 0.04 0.10 0.22 -0.04 1.64 1.96 2jzqA1 LEU 17 HB3 -0.05 -0.06 0.08 -0.04 1.64 1.57 2jzqA1 LEU 17 HG 0.04 -0.02 -0.02 -0.04 1.64 1.60 2jzqA1 LEU 17 HD13 0.21 0.00 -0.07 -0.04 0.93 1.04 2jzqA1 LEU 17 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.87 2jzqA1 VAL 18 H -0.09 0.74 0.19 -0.55 8.24 8.53 2jzqA1 VAL 18 HA -0.08 -0.02 0.32 -0.75 4.13 3.60 2jzqA1 VAL 18 HB -0.07 0.06 -0.20 -0.04 2.12 1.86 2jzqA1 VAL 18 HG13 -0.12 -0.04 -0.02 -0.04 0.97 0.75 2jzqA1 VAL 18 HG23 -0.11 -0.03 -0.01 -0.04 0.95 0.76 2jzqA1 CYS 19 H -0.10 0.60 -0.44 -0.55 8.50 8.01 2jzqA1 CYS 19 HA -0.03 0.09 0.62 -0.75 4.58 4.50 2jzqA1 CYS 19 HB2 -0.05 0.41 0.05 -0.04 2.97 3.34 2jzqA1 CYS 19 HB3 -0.01 -0.13 -0.15 -0.04 2.97 2.64 2jzqA1 GLY 20 H -0.25 0.25 -0.11 -0.55 8.43 7.77 2jzqA1 GLY 20 HA2 -0.43 0.13 0.48 -0.51 4.01 3.68 2jzqA1 GLY 20 HA3 -0.17 0.09 0.44 -0.51 4.01 3.85 2jzqA1 GLU 21 H -0.07 0.65 0.39 -0.55 8.60 9.03 2jzqA1 GLU 21 HA -0.03 0.18 0.85 -0.75 4.29 4.53 2jzqA1 GLU 21 HB2 -0.04 0.01 0.05 -0.04 2.09 2.07 2jzqA1 GLU 21 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.00 2jzqA1 GLU 21 HG2 -0.04 0.14 -0.00 -0.04 2.34 2.40 2jzqA1 GLU 21 HG3 -0.03 -0.02 -0.04 -0.04 2.34 2.21 2jzqA1 ARG 22 H -0.02 0.41 -0.01 -0.55 8.46 8.29 2jzqA1 ARG 22 HA 0.01 0.09 0.49 -0.75 4.34 4.18 2jzqA1 ARG 22 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 2jzqA1 ARG 22 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 2jzqA1 ARG 22 HG2 0.00 -0.03 0.09 -0.04 1.67 1.69 2jzqA1 ARG 22 HG3 -0.01 -0.07 0.07 -0.04 1.67 1.62 2jzqA1 ARG 22 HD2 -0.03 0.23 0.26 -0.04 3.22 3.65 2jzqA1 ARG 22 HD3 -0.01 -0.02 0.19 -0.04 3.22 3.34 2jzqA1 GLY 23 H 0.04 -0.05 -0.68 -0.55 8.43 7.19 2jzqA1 GLY 23 HA2 0.11 -0.04 0.25 -0.51 4.01 3.82 2jzqA1 GLY 23 HA3 0.07 0.14 0.44 -0.51 4.01 4.16 2jzqA1 PHE 24 H 0.36 0.05 -0.01 -0.55 8.34 8.19 2jzqA1 PHE 24 HA -0.07 0.07 0.59 -0.75 4.62 4.46 2jzqA1 PHE 24 HB2 -0.13 0.09 0.04 -0.04 3.15 3.12 2jzqA1 PHE 24 HB3 -0.04 -0.06 -0.05 -0.04 3.06 2.87 2jzqA1 PHE 24 HD2 -0.03 0.05 -0.05 -0.04 7.28 7.21 2jzqA1 PHE 24 HE2 0.05 -0.02 -0.17 -0.04 7.38 7.20 2jzqA1 PHE 24 HZ -0.10 -0.04 -0.13 -0.04 7.32 7.02 2jzqA1 PHE 25 H -0.67 0.39 0.15 -0.55 8.34 7.66 2jzqA1 PHE 25 HA -0.96 0.06 0.46 -0.75 4.62 3.42 2jzqA1 PHE 25 HB2 -0.17 -0.07 0.01 -0.04 3.15 2.89 2jzqA1 PHE 25 HB3 -0.21 0.15 -0.31 -0.04 3.06 2.64 2jzqA1 PHE 25 HD2 -0.03 -0.04 -0.73 -0.04 7.28 6.44 2jzqA1 PHE 25 HE2 0.03 -0.04 -0.05 -0.04 7.38 7.28 2jzqA1 PHE 25 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.26 2jzqA1 TYR 26 H 0.19 0.20 0.09 -0.55 8.29 8.22 2jzqA1 TYR 26 HA 0.09 0.14 0.96 -0.75 4.56 4.99 2jzqA1 TYR 26 HB2 0.04 -0.03 0.05 -0.04 3.06 3.08 2jzqA1 TYR 26 HB3 0.06 0.05 0.01 -0.04 2.98 3.06 2jzqA1 TYR 26 HD2 0.14 0.12 -0.04 -0.04 7.15 7.33 2jzqA1 TYR 26 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.79 2jzqA1 THR 27 H 0.03 0.10 0.10 -0.55 8.28 7.96 2jzqA1 THR 27 HA 0.12 0.14 0.48 -0.75 4.39 4.38 2jzqA1 THR 27 HB 0.33 0.12 0.06 -0.04 4.32 4.79 2jzqA1 THR 27 HG23 -0.06 -0.02 0.07 -0.04 1.22 1.17 2jzqA1 ASP 28 H 0.00 0.13 0.10 -0.55 8.40 8.08 2jzqA1 ASP 28 HA -0.01 0.05 0.29 -0.75 4.63 4.21 2jzqA1 ASP 28 HB2 -0.04 -0.10 -0.29 -0.04 2.71 2.24 2jzqA1 ASP 28 HB3 -0.02 0.00 0.04 -0.04 2.70 2.69 2jzqA1 PRO 29 HA 0.08 0.09 0.40 -0.51 4.44 4.50 2jzqA1 PRO 29 HB2 0.05 0.01 0.18 -0.04 2.28 2.48 2jzqA1 PRO 29 HB3 0.11 0.06 0.03 -0.04 2.02 2.18 2jzqA1 PRO 29 HG2 0.01 0.00 0.06 -0.04 2.03 2.07 2jzqA1 PRO 29 HG3 0.03 0.12 0.05 -0.04 2.03 2.18 2jzqA1 PRO 29 HD2 -0.00 0.05 0.02 -0.04 3.68 3.72 2jzqA1 PRO 29 HD3 0.01 0.02 -0.19 -0.04 3.65 3.45 2jzqA1 THR 30 H 0.02 0.41 -0.01 -0.55 8.28 8.15 2jzqA1 THR 30 HA 0.02 0.17 0.75 -0.75 4.39 4.57 2jzqA1 THR 30 HB 0.01 0.00 -0.01 -0.04 4.32 4.28 2jzqA1 THR 30 HG23 0.01 -0.01 -0.29 -0.04 1.22 0.88 2jzqA1 GLY 31 H 0.01 0.07 0.10 -0.55 8.43 8.06 2jzqA1 GLY 31 HA2 0.01 0.14 0.59 -0.51 4.01 4.25 2jzqA1 GLY 31 HA3 0.01 0.04 0.34 -0.51 4.01 3.88 2jzqA1 GLY 32 H 0.02 0.10 0.13 -0.55 8.43 8.12 2jzqA1 GLY 32 HA2 0.04 0.06 0.50 -0.51 4.01 4.09 2jzqA1 GLY 32 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 2jzqA1 GLY 33 H 0.04 0.10 0.15 -0.55 8.43 8.17 2jzqA1 GLY 33 HA2 0.00 -0.09 0.27 -0.51 4.01 3.68 2jzqA1 GLY 33 HA3 0.01 0.05 0.31 -0.51 4.01 3.87 2jzqA1 PRO 34 HA -0.02 0.14 0.43 -0.51 4.44 4.48 2jzqA1 PRO 34 HB2 -0.03 0.10 0.16 -0.04 2.28 2.47 2jzqA1 PRO 34 HB3 -0.01 -0.17 0.07 -0.04 2.02 1.87 2jzqA1 PRO 34 HG2 -0.04 0.13 0.20 -0.04 2.03 2.28 2jzqA1 PRO 34 HG3 0.02 0.11 0.16 -0.04 2.03 2.27 2jzqA1 PRO 34 HD2 -0.03 -0.08 0.12 -0.04 3.68 3.65 2jzqA1 PRO 34 HD3 0.02 0.15 -0.16 -0.04 3.65 3.62 2jzqA1 ARG 35 H -0.12 0.21 -0.10 -0.55 8.46 7.90 2jzqA1 ARG 35 HA -0.10 0.22 0.66 -0.75 4.34 4.38 2jzqA1 ARG 35 HB2 -0.27 -0.05 0.15 -0.04 1.90 1.70 2jzqA1 ARG 35 HB3 -0.21 0.33 -0.14 -0.04 1.80 1.74 2jzqA1 ARG 35 HG2 -0.31 -0.10 -0.17 -0.04 1.67 1.04 2jzqA1 ARG 35 HG3 -0.59 -0.10 0.05 -0.04 1.67 0.99 2jzqA1 ARG 35 HD2 -1.72 -0.07 0.02 -0.04 3.22 1.41 2jzqA1 ARG 35 HD3 -0.40 0.52 -0.02 -0.04 3.22 3.27 2jzqA1 ARG 36 H -0.07 0.45 -1.18 -0.55 8.46 7.11 2jzqA1 ARG 36 HA -0.06 -0.14 0.18 -0.75 4.34 3.56 2jzqA1 ARG 36 HB2 -0.07 -0.00 -0.06 -0.04 1.90 1.72 2jzqA1 ARG 36 HB3 -0.05 0.13 0.05 -0.04 1.80 1.89 2jzqA1 ARG 36 HG2 -0.04 0.38 0.06 -0.04 1.67 2.04 2jzqA1 ARG 36 HG3 -0.05 -0.18 -0.11 -0.04 1.67 1.29 2jzqA1 ARG 36 HD2 -0.04 -0.05 -0.16 -0.04 3.22 2.93 2jzqA1 ARG 36 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 2jzqA1 GLY 37 H -0.07 0.09 -0.90 -0.55 8.43 7.00 2jzqA1 GLY 37 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 2jzqA1 GLY 37 HA3 0.00 0.06 0.26 -0.51 4.01 3.82 2jzqA1 ILE 38 H -0.27 0.58 -0.15 -0.55 8.25 7.86 2jzqA1 ILE 38 HA -0.13 0.09 0.71 -0.75 4.18 4.10 2jzqA1 ILE 38 HB -0.38 -0.06 0.04 -0.04 1.89 1.45 2jzqA1 ILE 38 HG12 -3.33 0.06 -0.02 -0.04 1.49 -1.85 2jzqA1 ILE 38 HG13 -1.03 -0.10 0.00 -0.04 1.21 0.04 2jzqA1 ILE 38 HG23 -0.24 0.01 -0.08 -0.04 0.93 0.58 2jzqA1 ILE 38 HD13 -0.59 0.04 0.10 -0.04 0.88 0.39 2jzqA1 VAL 39 H -0.20 0.31 -0.04 -0.55 8.24 7.76 2jzqA1 VAL 39 HA 0.03 -0.03 0.32 -0.75 4.13 3.70 2jzqA1 VAL 39 HB -0.07 -0.06 -0.25 -0.04 2.12 1.69 2jzqA1 VAL 39 HG13 0.07 0.00 -0.07 -0.04 0.97 0.93 2jzqA1 VAL 39 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.86 2jzqA1 GLU 40 H -0.03 0.52 -0.25 -0.55 8.60 8.29 2jzqA1 GLU 40 HA 0.06 0.11 0.73 -0.75 4.29 4.44 2jzqA1 GLU 40 HB2 -0.09 0.12 0.00 -0.04 2.09 2.07 2jzqA1 GLU 40 HB3 -0.24 0.01 -0.02 -0.04 1.99 1.69 2jzqA1 GLU 40 HG2 -0.40 0.03 0.02 -0.04 2.34 1.95 2jzqA1 GLU 40 HG3 -0.08 -0.13 -0.05 -0.04 2.34 2.05 2jzqA1 GLN 41 H 0.01 0.21 -0.47 -0.55 8.47 7.67 2jzqA1 GLN 41 HA 0.04 0.07 0.66 -0.75 4.36 4.38 2jzqA1 GLN 41 HB2 0.03 0.08 0.21 -0.04 2.15 2.42 2jzqA1 GLN 41 HB3 0.03 -0.03 0.43 -0.04 2.02 2.41 2jzqA1 GLN 41 HG2 0.04 -0.08 0.03 -0.04 2.40 2.35 2jzqA1 GLN 41 HG3 0.02 -0.04 -0.28 -0.04 2.39 2.05 2jzqA1 GLN 41 HE21 0.03 0.29 0.15 -0.04 6.97 7.40 2jzqA1 GLN 41 HE22 0.04 -0.04 0.06 -0.04 7.69 7.71 2jzqA1 CYS 42 H 0.03 0.17 0.11 -0.55 8.50 8.26 2jzqA1 CYS 42 HA -0.00 -0.07 0.16 -0.75 4.58 3.92 2jzqA1 CYS 42 HB2 0.04 0.03 0.05 -0.04 2.97 3.05 2jzqA1 CYS 42 HB3 0.07 -0.11 0.09 -0.04 2.97 2.97 2jzqA1 CYS 43 H 0.09 0.05 -0.67 -0.55 8.50 7.43 2jzqA1 CYS 43 HA 0.05 -0.13 -0.11 -0.75 4.58 3.64 2jzqA1 CYS 43 HB2 0.08 -0.19 0.17 -0.04 2.97 2.98 2jzqA1 CYS 43 HB3 0.20 0.14 0.10 -0.04 2.97 3.37 2jzqA1 HIS 44 H 0.37 0.11 -0.36 -0.55 8.41 7.99 2jzqA1 HIS 44 HA 0.13 0.02 0.65 -0.75 4.63 4.67 2jzqA1 HIS 44 HB2 0.04 0.25 0.28 -0.04 3.26 3.79 2jzqA1 HIS 44 HB3 0.06 -0.11 0.09 -0.04 3.20 3.19 2jzqA1 HIS 44 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 2jzqA1 HIS 44 HE1 0.02 -0.07 0.00 -0.04 7.75 7.65 2jzqA1 SER 45 H 0.12 0.44 0.11 -0.55 8.46 8.60 2jzqA1 SER 45 HA -0.01 0.12 0.74 -0.75 4.49 4.59 2jzqA1 SER 45 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 2jzqA1 SER 45 HB3 0.01 -0.04 0.15 -0.04 3.93 4.01 2jzqA1 ILE 46 H -0.07 0.15 0.08 -0.55 8.25 7.85 2jzqA1 ILE 46 HA -0.16 0.27 0.67 -0.75 4.18 4.20 2jzqA1 ILE 46 HB -0.12 -0.11 -0.20 -0.04 1.89 1.41 2jzqA1 ILE 46 HG12 -0.17 -0.17 -0.62 -0.04 1.49 0.49 2jzqA1 ILE 46 HG13 -0.71 0.37 -0.47 -0.04 1.21 0.37 2jzqA1 ILE 46 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2jzqA1 ILE 46 HD13 -0.41 -0.01 -0.34 -0.04 0.88 0.07 2jzqA1 CYS 47 H 0.05 0.42 0.32 -0.55 8.50 8.75 2jzqA1 CYS 47 HA 0.02 0.12 0.60 -0.75 4.58 4.57 2jzqA1 CYS 47 HB2 -0.04 -0.04 -0.03 -0.04 2.97 2.82 2jzqA1 CYS 47 HB3 -0.07 0.04 0.17 -0.04 2.97 3.07 2jzqA1 SER 48 H -0.26 0.14 0.21 -0.55 8.46 8.00 2jzqA1 SER 48 HA 0.15 0.33 0.89 -0.75 4.49 5.10 2jzqA1 SER 48 HB2 0.20 0.14 0.02 -0.04 3.95 4.26 2jzqA1 SER 48 HB3 0.27 0.04 0.03 -0.04 3.93 4.24 2jzqA1 LEU 49 H -0.39 0.30 0.11 -0.55 8.37 7.85 2jzqA1 LEU 49 HA -0.32 0.05 0.28 -0.75 4.35 3.60 2jzqA1 LEU 49 HB2 -0.12 0.02 -0.00 -0.04 1.64 1.50 2jzqA1 LEU 49 HB3 -0.18 0.10 0.02 -0.04 1.64 1.54 2jzqA1 LEU 49 HG -0.46 -0.07 0.12 -0.04 1.64 1.19 2jzqA1 LEU 49 HD13 -0.13 0.05 -0.01 -0.04 0.93 0.80 2jzqA1 LEU 49 HD23 -0.86 0.02 0.02 -0.04 0.89 0.03 2jzqA1 TYR 50 H 0.02 0.02 -0.59 -0.55 8.29 7.19 2jzqA1 TYR 50 HA -0.08 0.13 0.35 -0.75 4.56 4.22 2jzqA1 TYR 50 HB2 -0.05 0.08 0.06 -0.04 3.06 3.11 2jzqA1 TYR 50 HB3 -0.04 -0.03 0.05 -0.04 2.98 2.92 2jzqA1 TYR 50 HD2 -0.04 0.00 -0.16 -0.04 7.15 6.91 2jzqA1 TYR 50 HE2 -0.02 0.03 -0.02 -0.04 6.85 6.79 2jzqA1 GLN 51 H -0.92 0.52 -0.14 -0.55 8.47 7.38 2jzqA1 GLN 51 HA -0.58 0.11 0.48 -0.75 4.36 3.61 2jzqA1 GLN 51 HB2 -0.45 0.08 0.23 -0.04 2.15 1.98 2jzqA1 GLN 51 HB3 -0.15 0.02 -0.00 -0.04 2.02 1.84 2jzqA1 GLN 51 HG2 -1.25 0.02 0.05 -0.04 2.40 1.18 2jzqA1 GLN 51 HG3 -0.57 -0.15 0.17 -0.04 2.39 1.80 2jzqA1 GLN 51 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 2jzqA1 GLN 51 HE22 0.05 0.03 0.01 -0.04 7.69 7.75 2jzqA1 LEU 52 H -0.21 0.28 -0.09 -0.55 8.37 7.80 2jzqA1 LEU 52 HA 0.24 0.02 0.34 -0.75 4.35 4.19 2jzqA1 LEU 52 HB2 -0.13 0.05 -0.09 -0.04 1.64 1.42 2jzqA1 LEU 52 HB3 -0.01 0.01 -0.06 -0.04 1.64 1.54 2jzqA1 LEU 52 HG 0.06 -0.07 -0.08 -0.04 1.64 1.51 2jzqA1 LEU 52 HD13 -0.18 0.02 -0.33 -0.04 0.93 0.40 2jzqA1 LEU 52 HD23 0.04 0.00 -0.08 -0.04 0.89 0.82 2jzqA1 GLU 53 H -0.18 0.34 -0.88 -0.55 8.60 7.33 2jzqA1 GLU 53 HA -0.07 0.01 0.36 -0.75 4.29 3.84 2jzqA1 GLU 53 HB2 -0.05 -0.08 -0.03 -0.04 2.09 1.89 2jzqA1 GLU 53 HB3 -0.05 0.19 0.19 -0.04 1.99 2.28 2jzqA1 GLU 53 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 2jzqA1 GLU 53 HG3 -0.02 -0.05 -0.00 -0.04 2.34 2.23 2jzqA1 ASN 54 H -0.27 0.50 -0.37 -0.55 8.53 7.85 2jzqA1 ASN 54 HA -0.09 0.12 0.66 -0.75 4.76 4.70 2jzqA1 ASN 54 HB2 -0.15 -0.05 0.10 -0.04 2.88 2.74 2jzqA1 ASN 54 HB3 -0.27 0.10 0.19 -0.04 2.79 2.77 2jzqA1 ASN 54 HD21 -0.72 0.00 0.11 -0.04 7.03 6.37 2jzqA1 ASN 54 HD22 -1.43 -0.13 -0.07 -0.04 7.74 6.08 2jzqA1 TYR 55 H -0.28 0.15 -0.22 -0.55 8.29 7.39 2jzqA1 TYR 55 HA -0.10 0.07 0.52 -0.75 4.56 4.30 2jzqA1 TYR 55 HB2 -0.08 0.01 0.12 -0.04 3.06 3.08 2jzqA1 TYR 55 HB3 -0.09 -0.04 0.16 -0.04 2.98 2.97 2jzqA1 TYR 55 HD2 -0.05 0.00 -0.11 -0.04 7.15 6.95 2jzqA1 TYR 55 HE2 -0.04 -0.03 -0.11 -0.04 6.85 6.62 2jzqA1 CYS 56 H -0.05 0.07 -0.96 -0.55 8.50 7.01 2jzqA1 CYS 56 HA -0.06 -0.04 0.47 -0.75 4.58 4.19 2jzqA1 CYS 56 HB2 -0.02 0.23 -0.06 -0.04 2.97 3.08 2jzqA1 CYS 56 HB3 0.02 -0.09 -0.00 -0.04 2.97 2.86 2jzqA1 ASN 57 H 0.07 0.13 -0.11 -0.55 8.53 8.08 2jzqA1 ASN 57 HA 0.43 0.01 0.13 -0.75 4.76 4.58 2jzqA1 ASN 57 HB2 0.12 -0.11 0.12 -0.04 2.88 2.97 2jzqA1 ASN 57 HB3 0.11 0.53 0.21 -0.04 2.79 3.60 2jzqA1 ASN 57 HD21 0.07 -0.03 0.02 -0.04 7.03 7.05 2jzqA1 ASN 57 HD22 0.05 -0.05 0.00 -0.04 7.74 7.70