============================================================================= 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 7.361 3.210 -2.160 -99.200 -91.000 HIS 5 0.900 3.752 12.739 -4.000 -99.200 -91.000 TYR 16 0.840 2.829 -7.776 -7.259 -99.200 -91.000 PHE 24 1.000 -3.490 -5.950 -2.140 -99.200 -91.000 PHE 25 1.000 -6.411 -5.898 4.188 -99.200 -91.000 TYR 26 0.840 -7.036 -0.260 -2.107 -99.200 -91.000 HIS 44 0.900 -4.419 12.648 -2.040 -99.200 -91.000 TYR 50 0.840 8.072 1.296 9.190 -99.200 -91.000 TYR 55 0.840 -1.790 1.425 4.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA2 PHE 1 HA -0.00 -0.01 0.13 -0.75 4.62 3.99 2jzqA2 PHE 1 HB2 0.01 -0.05 0.11 -0.04 3.15 3.18 2jzqA2 PHE 1 HB3 -0.00 0.00 0.05 -0.04 3.06 3.08 2jzqA2 PHE 1 HD2 0.00 0.03 0.05 -0.04 7.28 7.31 2jzqA2 PHE 1 HE2 0.00 -0.02 0.02 -0.04 7.38 7.34 2jzqA2 PHE 1 HZ 0.01 -0.04 -0.27 -0.04 7.32 6.98 2jzqA2 VAL 2 H 0.26 0.14 0.04 -0.55 8.24 8.13 2jzqA2 VAL 2 HA -0.36 0.13 0.79 -0.75 4.13 3.93 2jzqA2 VAL 2 HB -0.05 -0.16 0.16 -0.04 2.12 2.03 2jzqA2 VAL 2 HG13 -0.08 0.09 -0.15 -0.04 0.97 0.78 2jzqA2 VAL 2 HG23 0.05 0.02 -0.10 -0.04 0.95 0.88 2jzqA2 ASN 3 H -0.05 0.10 0.08 -0.55 8.53 8.11 2jzqA2 ASN 3 HA 0.03 -0.01 0.30 -0.75 4.76 4.33 2jzqA2 ASN 3 HB2 0.03 -0.01 0.17 -0.04 2.88 3.03 2jzqA2 ASN 3 HB3 0.03 0.05 0.02 -0.04 2.79 2.85 2jzqA2 ASN 3 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.93 2jzqA2 ASN 3 HD22 -0.04 -0.00 -0.02 -0.04 7.74 7.64 2jzqA2 GLN 4 H 0.27 0.18 0.40 -0.55 8.47 8.77 2jzqA2 GLN 4 HA 0.19 0.11 0.72 -0.75 4.36 4.62 2jzqA2 GLN 4 HB2 0.21 0.00 -0.04 -0.04 2.15 2.28 2jzqA2 GLN 4 HB3 0.48 0.10 0.02 -0.04 2.02 2.58 2jzqA2 GLN 4 HG2 -0.01 0.07 -0.44 -0.04 2.40 1.98 2jzqA2 GLN 4 HG3 0.07 -0.07 0.11 -0.04 2.39 2.46 2jzqA2 GLN 4 HE21 -0.08 -0.04 0.00 -0.04 6.97 6.81 2jzqA2 GLN 4 HE22 -0.01 0.01 0.03 -0.04 7.69 7.67 2jzqA2 HIS 5 H 0.23 0.09 0.17 -0.55 8.41 8.35 2jzqA2 HIS 5 HA 0.04 0.44 0.88 -0.75 4.63 5.23 2jzqA2 HIS 5 HB2 -0.01 -0.17 0.24 -0.04 3.26 3.28 2jzqA2 HIS 5 HB3 -0.02 0.09 0.08 -0.04 3.20 3.31 2jzqA2 HIS 5 HD2 0.03 -0.17 -0.06 -0.04 6.97 6.73 2jzqA2 HIS 5 HE1 0.03 0.05 0.15 -0.04 7.75 7.94 2jzqA2 LEU 6 H -0.00 0.50 0.18 -0.55 8.37 8.50 2jzqA2 LEU 6 HA -0.07 0.07 0.83 -0.75 4.35 4.43 2jzqA2 LEU 6 HB2 -0.10 0.05 -0.12 -0.04 1.64 1.43 2jzqA2 LEU 6 HB3 -0.06 -0.09 -0.29 -0.04 1.64 1.15 2jzqA2 LEU 6 HG -0.18 -0.22 -0.45 -0.04 1.64 0.75 2jzqA2 LEU 6 HD13 -0.32 0.01 -0.19 -0.04 0.93 0.38 2jzqA2 LEU 6 HD23 -0.59 -0.00 -0.10 -0.04 0.89 0.15 2jzqA2 CYS 7 H -0.03 0.06 0.07 -0.55 8.50 8.05 2jzqA2 CYS 7 HA 0.02 0.30 0.83 -0.75 4.58 4.97 2jzqA2 CYS 7 HB2 -0.02 -0.08 0.07 -0.04 2.97 2.91 2jzqA2 CYS 7 HB3 -0.00 -0.05 0.14 -0.04 2.97 3.01 2jzqA2 GLY 8 H 0.06 0.25 0.12 -0.55 8.43 8.31 2jzqA2 GLY 8 HA2 0.23 0.06 0.29 -0.51 4.01 4.08 2jzqA2 GLY 8 HA3 0.13 0.10 0.32 -0.51 4.01 4.05 2jzqA2 SER 9 H 0.02 0.04 -0.45 -0.55 8.46 7.53 2jzqA2 SER 9 HA 0.02 0.12 0.44 -0.75 4.49 4.31 2jzqA2 SER 9 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.96 2jzqA2 SER 9 HB3 -0.02 0.08 0.02 -0.04 3.93 3.97 2jzqA2 ASP 10 H -0.03 0.08 0.07 -0.55 8.40 7.97 2jzqA2 ASP 10 HA -0.07 0.08 0.45 -0.75 4.63 4.33 2jzqA2 ASP 10 HB2 -0.08 -0.17 0.20 -0.04 2.71 2.62 2jzqA2 ASP 10 HB3 -0.17 0.05 0.11 -0.04 2.70 2.65 2jzqA2 LEU 11 H -0.03 0.64 -0.85 -0.55 8.37 7.58 2jzqA2 LEU 11 HA -0.09 0.02 0.25 -0.75 4.35 3.77 2jzqA2 LEU 11 HB2 0.01 0.00 -0.69 -0.04 1.64 0.93 2jzqA2 LEU 11 HB3 -0.10 0.06 -0.20 -0.04 1.64 1.36 2jzqA2 LEU 11 HG -0.05 -0.02 -0.20 -0.04 1.64 1.33 2jzqA2 LEU 11 HD13 0.01 -0.05 -0.61 -0.04 0.93 0.24 2jzqA2 LEU 11 HD23 -0.14 -0.02 -0.22 -0.04 0.89 0.47 2jzqA2 VAL 12 H -0.06 0.67 -0.03 -0.55 8.24 8.27 2jzqA2 VAL 12 HA -0.47 0.02 0.34 -0.75 4.13 3.27 2jzqA2 VAL 12 HB -0.14 -0.01 -0.00 -0.04 2.12 1.92 2jzqA2 VAL 12 HG13 0.11 0.02 0.02 -0.04 0.97 1.07 2jzqA2 VAL 12 HG23 -0.02 0.08 0.20 -0.04 0.95 1.17 2jzqA2 GLU 13 H -0.09 0.29 -0.50 -0.55 8.60 7.76 2jzqA2 GLU 13 HA 0.11 0.08 0.41 -0.75 4.29 4.14 2jzqA2 GLU 13 HB2 -0.04 0.03 0.10 -0.04 2.09 2.14 2jzqA2 GLU 13 HB3 -0.05 0.05 0.07 -0.04 1.99 2.01 2jzqA2 GLU 13 HG2 0.09 0.02 -0.06 -0.04 2.34 2.34 2jzqA2 GLU 13 HG3 0.06 0.00 0.00 -0.04 2.34 2.36 2jzqA2 ALA 14 H -0.11 0.72 -0.04 -0.55 8.40 8.42 2jzqA2 ALA 14 HA -0.02 0.04 0.37 -0.75 4.34 3.98 2jzqA2 ALA 14 HB3 -0.11 0.04 0.05 -0.04 1.41 1.34 2jzqA2 LEU 15 H -0.14 0.87 -0.17 -0.55 8.37 8.38 2jzqA2 LEU 15 HA -0.10 0.02 0.32 -0.75 4.35 3.84 2jzqA2 LEU 15 HB2 -0.41 0.25 0.09 -0.04 1.64 1.53 2jzqA2 LEU 15 HB3 -0.71 -0.04 -0.12 -0.04 1.64 0.73 2jzqA2 LEU 15 HG -0.06 -0.11 -0.03 -0.04 1.64 1.40 2jzqA2 LEU 15 HD13 -0.23 -0.01 -0.15 -0.04 0.93 0.49 2jzqA2 LEU 15 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 2jzqA2 TYR 16 H -0.17 0.53 -0.46 -0.55 8.29 7.64 2jzqA2 TYR 16 HA -0.24 -0.13 0.37 -0.75 4.56 3.82 2jzqA2 TYR 16 HB2 -0.23 -0.09 0.13 -0.04 3.06 2.84 2jzqA2 TYR 16 HB3 -0.16 0.01 0.39 -0.04 2.98 3.18 2jzqA2 TYR 16 HD2 -0.04 -0.03 0.06 -0.04 7.15 7.09 2jzqA2 TYR 16 HE2 -0.00 -0.01 0.02 -0.04 6.85 6.82 2jzqA2 LEU 17 H -0.12 0.28 -0.97 -0.55 8.37 7.02 2jzqA2 LEU 17 HA -0.37 0.05 0.62 -0.75 4.35 3.90 2jzqA2 LEU 17 HB2 -0.05 0.14 0.25 -0.04 1.64 1.94 2jzqA2 LEU 17 HB3 -0.03 -0.05 0.08 -0.04 1.64 1.60 2jzqA2 LEU 17 HG -0.08 -0.03 -0.01 -0.04 1.64 1.48 2jzqA2 LEU 17 HD13 -0.24 -0.02 -0.13 -0.04 0.93 0.50 2jzqA2 LEU 17 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 2jzqA2 VAL 18 H -0.05 0.71 0.21 -0.55 8.24 8.56 2jzqA2 VAL 18 HA -0.03 -0.02 0.31 -0.75 4.13 3.64 2jzqA2 VAL 18 HB -0.03 0.06 -0.19 -0.04 2.12 1.92 2jzqA2 VAL 18 HG13 -0.00 0.05 0.03 -0.04 0.97 1.00 2jzqA2 VAL 18 HG23 -0.00 -0.03 -0.03 -0.04 0.95 0.85 2jzqA2 CYS 19 H -0.08 0.42 -0.73 -0.55 8.50 7.57 2jzqA2 CYS 19 HA 0.00 0.11 0.70 -0.75 4.58 4.63 2jzqA2 CYS 19 HB2 0.01 0.44 0.05 -0.04 2.97 3.43 2jzqA2 CYS 19 HB3 0.09 -0.13 -0.06 -0.04 2.97 2.83 2jzqA2 GLY 20 H -0.09 0.26 -0.07 -0.55 8.43 7.98 2jzqA2 GLY 20 HA2 -0.17 0.10 0.49 -0.51 4.01 3.92 2jzqA2 GLY 20 HA3 -0.09 0.11 0.46 -0.51 4.01 3.97 2jzqA2 GLU 21 H 0.00 0.83 0.23 -0.55 8.60 9.12 2jzqA2 GLU 21 HA 0.05 0.17 0.83 -0.75 4.29 4.58 2jzqA2 GLU 21 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 2jzqA2 GLU 21 HB3 0.02 -0.01 0.09 -0.04 1.99 2.04 2jzqA2 GLU 21 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 2jzqA2 GLU 21 HG3 0.04 0.08 0.09 -0.04 2.34 2.50 2jzqA2 ARG 22 H 0.04 0.27 -0.04 -0.55 8.46 8.17 2jzqA2 ARG 22 HA 0.04 0.11 0.49 -0.75 4.34 4.23 2jzqA2 ARG 22 HB2 0.04 -0.04 0.11 -0.04 1.90 1.97 2jzqA2 ARG 22 HB3 0.05 0.01 0.05 -0.04 1.80 1.87 2jzqA2 ARG 22 HG2 0.01 0.04 0.08 -0.04 1.67 1.76 2jzqA2 ARG 22 HG3 0.02 -0.02 0.07 -0.04 1.67 1.70 2jzqA2 ARG 22 HD2 0.01 -0.09 0.05 -0.04 3.22 3.15 2jzqA2 ARG 22 HD3 0.01 0.20 0.31 -0.04 3.22 3.69 2jzqA2 GLY 23 H 0.10 -0.04 -0.67 -0.55 8.43 7.27 2jzqA2 GLY 23 HA2 0.13 -0.02 0.24 -0.51 4.01 3.85 2jzqA2 GLY 23 HA3 0.09 0.11 0.39 -0.51 4.01 4.09 2jzqA2 PHE 24 H 0.35 0.03 -0.03 -0.55 8.34 8.14 2jzqA2 PHE 24 HA -0.05 0.03 0.49 -0.75 4.62 4.33 2jzqA2 PHE 24 HB2 -0.16 0.10 0.01 -0.04 3.15 3.05 2jzqA2 PHE 24 HB3 -0.03 -0.04 -0.04 -0.04 3.06 2.91 2jzqA2 PHE 24 HD2 -0.13 0.07 -0.08 -0.04 7.28 7.09 2jzqA2 PHE 24 HE2 -0.14 -0.01 -0.21 -0.04 7.38 6.98 2jzqA2 PHE 24 HZ 0.04 -0.03 -0.12 -0.04 7.32 7.16 2jzqA2 PHE 25 H -0.58 0.39 0.13 -0.55 8.34 7.73 2jzqA2 PHE 25 HA -0.97 0.05 0.45 -0.75 4.62 3.41 2jzqA2 PHE 25 HB2 -0.16 -0.05 -0.02 -0.04 3.15 2.88 2jzqA2 PHE 25 HB3 -0.23 0.15 -0.32 -0.04 3.06 2.62 2jzqA2 PHE 25 HD2 -0.02 -0.00 -0.70 -0.04 7.28 6.51 2jzqA2 PHE 25 HE2 0.04 -0.14 -0.06 -0.04 7.38 7.18 2jzqA2 PHE 25 HZ 0.06 0.01 -0.06 -0.04 7.32 7.29 2jzqA2 TYR 26 H 0.16 0.19 0.08 -0.55 8.29 8.17 2jzqA2 TYR 26 HA 0.09 0.15 0.91 -0.75 4.56 4.96 2jzqA2 TYR 26 HB2 0.09 -0.03 0.06 -0.04 3.06 3.13 2jzqA2 TYR 26 HB3 0.08 0.04 -0.00 -0.04 2.98 3.06 2jzqA2 TYR 26 HD2 0.11 0.04 -0.00 -0.04 7.15 7.26 2jzqA2 TYR 26 HE2 0.01 -0.05 -0.01 -0.04 6.85 6.76 2jzqA2 THR 27 H 0.36 0.12 0.08 -0.55 8.28 8.29 2jzqA2 THR 27 HA 0.23 0.11 0.50 -0.75 4.39 4.48 2jzqA2 THR 27 HB 0.36 0.09 0.04 -0.04 4.32 4.77 2jzqA2 THR 27 HG23 0.19 0.00 0.05 -0.04 1.22 1.43 2jzqA2 ASP 28 H 0.07 0.12 0.10 -0.55 8.40 8.15 2jzqA2 ASP 28 HA 0.02 0.04 0.31 -0.75 4.63 4.25 2jzqA2 ASP 28 HB2 0.04 0.01 0.01 -0.04 2.71 2.74 2jzqA2 ASP 28 HB3 0.04 -0.00 -0.02 -0.04 2.70 2.68 2jzqA2 PRO 29 HA -0.10 0.09 0.39 -0.51 4.44 4.31 2jzqA2 PRO 29 HB2 -0.03 0.01 0.19 -0.04 2.28 2.41 2jzqA2 PRO 29 HB3 -0.01 0.01 -0.00 -0.04 2.02 1.97 2jzqA2 PRO 29 HG2 0.01 0.00 0.03 -0.04 2.03 2.03 2jzqA2 PRO 29 HG3 0.05 0.11 0.02 -0.04 2.03 2.17 2jzqA2 PRO 29 HD2 0.01 0.05 0.01 -0.04 3.68 3.71 2jzqA2 PRO 29 HD3 0.06 0.10 -0.26 -0.04 3.65 3.51 2jzqA2 THR 30 H -0.03 0.48 -0.15 -0.55 8.28 8.02 2jzqA2 THR 30 HA -0.03 0.19 0.85 -0.75 4.39 4.64 2jzqA2 THR 30 HB -0.01 0.01 0.00 -0.04 4.32 4.27 2jzqA2 THR 30 HG23 -0.01 0.05 -0.24 -0.04 1.22 0.98 2jzqA2 GLY 31 H -0.01 0.06 0.11 -0.55 8.43 8.04 2jzqA2 GLY 31 HA2 -0.02 0.06 0.42 -0.51 4.01 3.97 2jzqA2 GLY 31 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2jzqA2 GLY 32 H -0.01 0.08 0.12 -0.55 8.43 8.08 2jzqA2 GLY 32 HA2 -0.03 0.05 0.46 -0.51 4.01 3.99 2jzqA2 GLY 32 HA3 -0.01 0.02 0.31 -0.51 4.01 3.82 2jzqA2 GLY 33 H -0.03 0.10 0.15 -0.55 8.43 8.11 2jzqA2 GLY 33 HA2 0.01 -0.09 0.29 -0.51 4.01 3.71 2jzqA2 GLY 33 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 2jzqA2 PRO 34 HA 0.00 0.11 0.35 -0.51 4.44 4.39 2jzqA2 PRO 34 HB2 0.02 0.04 0.10 -0.04 2.28 2.40 2jzqA2 PRO 34 HB3 -0.01 -0.15 0.12 -0.04 2.02 1.94 2jzqA2 PRO 34 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 2jzqA2 PRO 34 HG3 -0.07 -0.01 0.20 -0.04 2.03 2.11 2jzqA2 PRO 34 HD2 -0.05 -0.09 0.14 -0.04 3.68 3.64 2jzqA2 PRO 34 HD3 -0.05 0.27 0.01 -0.04 3.65 3.84 2jzqA2 ARG 35 H 0.03 0.12 -0.27 -0.55 8.46 7.80 2jzqA2 ARG 35 HA 0.03 0.29 0.86 -0.75 4.34 4.77 2jzqA2 ARG 35 HB2 0.10 0.17 -0.08 -0.04 1.90 2.04 2jzqA2 ARG 35 HB3 0.05 -0.10 0.15 -0.04 1.80 1.86 2jzqA2 ARG 35 HG2 -0.01 0.08 0.07 -0.04 1.67 1.76 2jzqA2 ARG 35 HG3 -0.04 -0.18 0.13 -0.04 1.67 1.54 2jzqA2 ARG 35 HD2 0.07 0.09 -0.04 -0.04 3.22 3.30 2jzqA2 ARG 35 HD3 0.11 0.05 0.00 -0.04 3.22 3.35 2jzqA2 ARG 36 H 0.01 0.52 -0.59 -0.55 8.46 7.85 2jzqA2 ARG 36 HA 0.02 -0.13 0.22 -0.75 4.34 3.70 2jzqA2 ARG 36 HB2 -0.03 0.02 -0.08 -0.04 1.90 1.77 2jzqA2 ARG 36 HB3 -0.02 0.09 0.05 -0.04 1.80 1.88 2jzqA2 ARG 36 HG2 -0.00 0.41 0.05 -0.04 1.67 2.09 2jzqA2 ARG 36 HG3 0.01 -0.16 -0.06 -0.04 1.67 1.42 2jzqA2 ARG 36 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2jzqA2 ARG 36 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.04 2jzqA2 GLY 37 H 0.01 0.07 -0.89 -0.55 8.43 7.08 2jzqA2 GLY 37 HA2 0.05 0.06 0.29 -0.51 4.01 3.90 2jzqA2 GLY 37 HA3 0.08 0.07 0.26 -0.51 4.01 3.91 2jzqA2 ILE 38 H -0.14 0.67 -0.17 -0.55 8.25 8.05 2jzqA2 ILE 38 HA -0.03 0.10 0.70 -0.75 4.18 4.20 2jzqA2 ILE 38 HB -0.26 -0.08 0.02 -0.04 1.89 1.53 2jzqA2 ILE 38 HG12 -3.49 0.07 -0.03 -0.04 1.49 -2.00 2jzqA2 ILE 38 HG13 -0.81 -0.08 0.05 -0.04 1.21 0.33 2jzqA2 ILE 38 HG23 -0.24 0.01 -0.09 -0.04 0.93 0.57 2jzqA2 ILE 38 HD13 -0.40 0.01 0.07 -0.04 0.88 0.52 2jzqA2 VAL 39 H -0.03 0.28 -0.05 -0.55 8.24 7.90 2jzqA2 VAL 39 HA 0.08 -0.00 0.32 -0.75 4.13 3.77 2jzqA2 VAL 39 HB 0.06 -0.08 -0.19 -0.04 2.12 1.86 2jzqA2 VAL 39 HG13 0.09 0.00 -0.04 -0.04 0.97 0.98 2jzqA2 VAL 39 HG23 0.17 0.01 0.00 -0.04 0.95 1.09 2jzqA2 GLU 40 H 0.04 0.55 -0.22 -0.55 8.60 8.42 2jzqA2 GLU 40 HA 0.11 0.12 0.74 -0.75 4.29 4.50 2jzqA2 GLU 40 HB2 -0.10 -0.08 0.04 -0.04 2.09 1.91 2jzqA2 GLU 40 HB3 -0.04 0.18 -0.07 -0.04 1.99 2.02 2jzqA2 GLU 40 HG2 -0.12 0.01 -0.15 -0.04 2.34 2.04 2jzqA2 GLU 40 HG3 -0.42 -0.02 0.14 -0.04 2.34 1.99 2jzqA2 GLN 41 H 0.06 0.26 -0.42 -0.55 8.47 7.82 2jzqA2 GLN 41 HA 0.06 0.05 0.60 -0.75 4.36 4.31 2jzqA2 GLN 41 HB2 0.07 0.04 0.18 -0.04 2.15 2.39 2jzqA2 GLN 41 HB3 0.08 0.08 0.38 -0.04 2.02 2.52 2jzqA2 GLN 41 HG2 0.08 -0.13 -0.22 -0.04 2.40 2.09 2jzqA2 GLN 41 HG3 0.04 -0.10 -0.07 -0.04 2.39 2.22 2jzqA2 GLN 41 HE21 0.06 -0.07 0.08 -0.04 6.97 7.01 2jzqA2 GLN 41 HE22 0.05 0.18 0.14 -0.04 7.69 8.02 2jzqA2 CYS 42 H 0.08 0.18 0.04 -0.55 8.50 8.25 2jzqA2 CYS 42 HA 0.01 -0.07 0.16 -0.75 4.58 3.93 2jzqA2 CYS 42 HB2 0.07 -0.02 0.06 -0.04 2.97 3.04 2jzqA2 CYS 42 HB3 0.03 0.25 -0.02 -0.04 2.97 3.19 2jzqA2 CYS 43 H 0.09 0.00 -0.74 -0.55 8.50 7.30 2jzqA2 CYS 43 HA 0.01 -0.14 -0.08 -0.75 4.58 3.62 2jzqA2 CYS 43 HB2 0.06 -0.20 0.19 -0.04 2.97 2.99 2jzqA2 CYS 43 HB3 0.18 0.13 0.11 -0.04 2.97 3.35 2jzqA2 HIS 44 H 0.34 0.13 -0.33 -0.55 8.41 8.01 2jzqA2 HIS 44 HA 0.13 0.04 0.73 -0.75 4.63 4.77 2jzqA2 HIS 44 HB2 0.03 0.14 0.28 -0.04 3.26 3.68 2jzqA2 HIS 44 HB3 0.06 -0.10 0.09 -0.04 3.20 3.20 2jzqA2 HIS 44 HD2 0.03 -0.02 0.02 -0.04 6.97 6.96 2jzqA2 HIS 44 HE1 0.02 -0.06 0.01 -0.04 7.75 7.67 2jzqA2 SER 45 H 0.13 0.24 0.21 -0.55 8.46 8.50 2jzqA2 SER 45 HA -0.01 0.06 0.54 -0.75 4.49 4.33 2jzqA2 SER 45 HB2 0.02 -0.07 0.17 -0.04 3.95 4.03 2jzqA2 SER 45 HB3 -0.00 -0.11 0.19 -0.04 3.93 3.97 2jzqA2 ILE 46 H -0.04 0.13 0.05 -0.55 8.25 7.83 2jzqA2 ILE 46 HA -0.12 0.31 0.71 -0.75 4.18 4.33 2jzqA2 ILE 46 HB -0.06 -0.10 -0.13 -0.04 1.89 1.56 2jzqA2 ILE 46 HG12 -0.03 -0.13 -0.40 -0.04 1.49 0.89 2jzqA2 ILE 46 HG13 -0.49 0.28 -0.48 -0.04 1.21 0.48 2jzqA2 ILE 46 HG23 0.06 -0.06 -0.02 -0.04 0.93 0.87 2jzqA2 ILE 46 HD13 -0.42 0.06 -0.34 -0.04 0.88 0.14 2jzqA2 CYS 47 H 0.15 0.46 0.31 -0.55 8.50 8.87 2jzqA2 CYS 47 HA 0.07 0.14 0.68 -0.75 4.58 4.72 2jzqA2 CYS 47 HB2 0.14 -0.05 0.16 -0.04 2.97 3.18 2jzqA2 CYS 47 HB3 0.12 -0.01 -0.19 -0.04 2.97 2.85 2jzqA2 SER 48 H 0.06 0.10 0.20 -0.55 8.46 8.27 2jzqA2 SER 48 HA -0.74 0.35 0.77 -0.75 4.49 4.11 2jzqA2 SER 48 HB2 -0.10 -0.07 0.02 -0.04 3.95 3.77 2jzqA2 SER 48 HB3 -0.36 0.09 0.09 -0.04 3.93 3.71 2jzqA2 LEU 49 H -0.42 0.41 0.10 -0.55 8.37 7.92 2jzqA2 LEU 49 HA 0.07 0.05 0.27 -0.75 4.35 3.99 2jzqA2 LEU 49 HB2 -0.06 -0.02 0.09 -0.04 1.64 1.62 2jzqA2 LEU 49 HB3 -0.00 0.07 -0.00 -0.04 1.64 1.66 2jzqA2 LEU 49 HG 0.05 0.02 0.04 -0.04 1.64 1.71 2jzqA2 LEU 49 HD13 0.17 -0.02 0.03 -0.04 0.93 1.07 2jzqA2 LEU 49 HD23 -0.06 0.07 0.08 -0.04 0.89 0.94 2jzqA2 TYR 50 H 0.03 0.02 -0.63 -0.55 8.29 7.16 2jzqA2 TYR 50 HA -0.07 0.12 0.35 -0.75 4.56 4.21 2jzqA2 TYR 50 HB2 -0.09 0.03 0.06 -0.04 3.06 3.02 2jzqA2 TYR 50 HB3 -0.09 -0.12 0.06 -0.04 2.98 2.80 2jzqA2 TYR 50 HD2 -0.06 -0.02 -0.04 -0.04 7.15 6.99 2jzqA2 TYR 50 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.76 2jzqA2 GLN 51 H 0.07 0.16 -0.03 -0.55 8.47 8.11 2jzqA2 GLN 51 HA -0.26 0.13 0.53 -0.75 4.36 4.00 2jzqA2 GLN 51 HB2 0.08 -0.11 0.24 -0.04 2.15 2.32 2jzqA2 GLN 51 HB3 0.03 0.04 0.03 -0.04 2.02 2.08 2jzqA2 GLN 51 HG2 0.09 0.02 0.01 -0.04 2.40 2.49 2jzqA2 GLN 51 HG3 0.10 -0.10 0.14 -0.04 2.39 2.48 2jzqA2 GLN 51 HE21 0.08 -0.00 0.01 -0.04 6.97 7.02 2jzqA2 GLN 51 HE22 0.05 0.03 0.03 -0.04 7.69 7.75 2jzqA2 LEU 52 H 0.04 0.54 -0.09 -0.55 8.37 8.31 2jzqA2 LEU 52 HA 0.27 0.02 0.34 -0.75 4.35 4.21 2jzqA2 LEU 52 HB2 0.10 0.02 -0.14 -0.04 1.64 1.57 2jzqA2 LEU 52 HB3 0.06 0.00 -0.09 -0.04 1.64 1.57 2jzqA2 LEU 52 HG 0.24 -0.06 -0.14 -0.04 1.64 1.64 2jzqA2 LEU 52 HD13 0.34 0.01 -0.42 -0.04 0.93 0.82 2jzqA2 LEU 52 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.77 2jzqA2 GLU 53 H -0.13 0.30 -0.84 -0.55 8.60 7.38 2jzqA2 GLU 53 HA -0.07 0.03 0.42 -0.75 4.29 3.91 2jzqA2 GLU 53 HB2 -0.09 0.06 0.09 -0.04 2.09 2.11 2jzqA2 GLU 53 HB3 -0.24 0.16 0.13 -0.04 1.99 2.00 2jzqA2 GLU 53 HG2 -0.13 -0.04 -0.05 -0.04 2.34 2.08 2jzqA2 GLU 53 HG3 -0.08 -0.00 0.12 -0.04 2.34 2.34 2jzqA2 ASN 54 H -0.32 0.38 -0.28 -0.55 8.53 7.76 2jzqA2 ASN 54 HA -0.15 0.16 0.63 -0.75 4.76 4.66 2jzqA2 ASN 54 HB2 -0.46 0.09 0.16 -0.04 2.88 2.63 2jzqA2 ASN 54 HB3 -0.28 -0.05 0.08 -0.04 2.79 2.50 2jzqA2 ASN 54 HD21 -0.42 0.06 0.07 -0.04 7.03 6.70 2jzqA2 ASN 54 HD22 -0.29 -0.05 0.00 -0.04 7.74 7.36 2jzqA2 TYR 55 H -0.20 0.19 -0.51 -0.55 8.29 7.23 2jzqA2 TYR 55 HA -0.11 0.10 0.64 -0.75 4.56 4.43 2jzqA2 TYR 55 HB2 -0.12 0.07 0.09 -0.04 3.06 3.06 2jzqA2 TYR 55 HB3 -0.18 -0.06 0.13 -0.04 2.98 2.83 2jzqA2 TYR 55 HD2 -0.04 0.02 -0.08 -0.04 7.15 7.01 2jzqA2 TYR 55 HE2 0.01 -0.04 -0.12 -0.04 6.85 6.66 2jzqA2 CYS 56 H -0.05 0.12 -0.69 -0.55 8.50 7.33 2jzqA2 CYS 56 HA -0.06 -0.11 0.42 -0.75 4.58 4.08 2jzqA2 CYS 56 HB2 -0.01 0.27 -0.00 -0.04 2.97 3.19 2jzqA2 CYS 56 HB3 0.04 -0.07 -0.02 -0.04 2.97 2.89 2jzqA2 ASN 57 H 0.11 0.07 -0.19 -0.55 8.53 7.97 2jzqA2 ASN 57 HA 0.56 0.01 0.13 -0.75 4.76 4.70 2jzqA2 ASN 57 HB2 0.12 0.23 0.15 -0.04 2.88 3.34 2jzqA2 ASN 57 HB3 0.11 -0.13 0.08 -0.04 2.79 2.82 2jzqA2 ASN 57 HD21 0.07 0.27 0.22 -0.04 7.03 7.55 2jzqA2 ASN 57 HD22 0.06 -0.19 0.08 -0.04 7.74 7.65