============================================================================= 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 7.869 2.857 -2.574 -99.200 -91.000 HIS 5 0.900 3.616 12.873 -4.319 -99.200 -91.000 TYR 16 0.840 2.665 -7.849 -7.211 -99.200 -91.000 PHE 24 1.000 -3.686 -5.898 -2.061 -99.200 -91.000 PHE 25 1.000 -6.350 -5.872 4.373 -99.200 -91.000 TYR 26 0.840 -7.010 -0.052 -1.944 -99.200 -91.000 HIS 44 0.900 -4.474 12.701 -1.883 -99.200 -91.000 TYR 50 0.840 6.379 4.066 6.884 -99.200 -91.000 TYR 55 0.840 -1.621 1.368 4.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA11 PHE 1 HA 0.01 -0.06 0.19 -0.75 4.62 4.01 2jzqA11 PHE 1 HB2 0.01 0.02 0.06 -0.04 3.15 3.19 2jzqA11 PHE 1 HB3 0.02 -0.04 0.00 -0.04 3.06 3.00 2jzqA11 PHE 1 HD2 0.01 0.01 -0.15 -0.04 7.28 7.11 2jzqA11 PHE 1 HE2 0.01 0.11 0.08 -0.04 7.38 7.54 2jzqA11 PHE 1 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 2jzqA11 VAL 2 H -0.85 0.16 0.12 -0.55 8.24 7.12 2jzqA11 VAL 2 HA 0.20 0.10 0.53 -0.75 4.13 4.21 2jzqA11 VAL 2 HB 0.01 -0.15 0.15 -0.04 2.12 2.08 2jzqA11 VAL 2 HG13 0.04 0.02 -0.14 -0.04 0.97 0.86 2jzqA11 VAL 2 HG23 -0.12 -0.00 -0.20 -0.04 0.95 0.59 2jzqA11 ASN 3 H 0.05 0.14 0.10 -0.55 8.53 8.28 2jzqA11 ASN 3 HA 0.10 0.12 0.49 -0.75 4.76 4.71 2jzqA11 ASN 3 HB2 0.03 -0.01 0.21 -0.04 2.88 3.07 2jzqA11 ASN 3 HB3 0.03 0.04 0.07 -0.04 2.79 2.88 2jzqA11 ASN 3 HD21 0.05 0.03 -0.04 -0.04 7.03 7.03 2jzqA11 ASN 3 HD22 0.08 -0.02 -0.04 -0.04 7.74 7.72 2jzqA11 GLN 4 H -0.04 0.31 0.50 -0.55 8.47 8.69 2jzqA11 GLN 4 HA -0.01 0.22 0.91 -0.75 4.36 4.72 2jzqA11 GLN 4 HB2 -0.11 -0.03 0.09 -0.04 2.15 2.06 2jzqA11 GLN 4 HB3 -0.23 -0.02 -0.18 -0.04 2.02 1.55 2jzqA11 GLN 4 HG2 -0.37 0.02 0.12 -0.04 2.40 2.13 2jzqA11 GLN 4 HG3 -0.25 -0.00 -0.24 -0.04 2.39 1.86 2jzqA11 GLN 4 HE21 -0.65 -0.02 -0.03 -0.04 6.97 6.23 2jzqA11 GLN 4 HE22 -1.13 0.01 0.03 -0.04 7.69 6.56 2jzqA11 HIS 5 H 0.15 0.09 0.15 -0.55 8.41 8.25 2jzqA11 HIS 5 HA 0.03 0.43 0.84 -0.75 4.63 5.18 2jzqA11 HIS 5 HB2 -0.02 -0.19 0.24 -0.04 3.26 3.26 2jzqA11 HIS 5 HB3 -0.01 0.11 0.08 -0.04 3.20 3.33 2jzqA11 HIS 5 HD2 -0.01 -0.16 -0.00 -0.04 6.97 6.75 2jzqA11 HIS 5 HE1 0.03 0.03 0.23 -0.04 7.75 8.00 2jzqA11 LEU 6 H 0.06 0.28 0.14 -0.55 8.37 8.30 2jzqA11 LEU 6 HA 0.07 0.07 0.79 -0.75 4.35 4.53 2jzqA11 LEU 6 HB2 0.18 0.03 -0.07 -0.04 1.64 1.73 2jzqA11 LEU 6 HB3 0.12 -0.08 -0.26 -0.04 1.64 1.38 2jzqA11 LEU 6 HG 0.12 -0.19 -0.45 -0.04 1.64 1.08 2jzqA11 LEU 6 HD13 0.07 0.01 -0.19 -0.04 0.93 0.78 2jzqA11 LEU 6 HD23 0.40 -0.01 -0.09 -0.04 0.89 1.15 2jzqA11 CYS 7 H 0.05 0.07 0.07 -0.55 8.50 8.14 2jzqA11 CYS 7 HA 0.06 0.29 0.79 -0.75 4.58 4.97 2jzqA11 CYS 7 HB2 0.02 -0.07 0.08 -0.04 2.97 2.96 2jzqA11 CYS 7 HB3 0.02 -0.07 0.13 -0.04 2.97 3.01 2jzqA11 GLY 8 H 0.09 0.25 0.11 -0.55 8.43 8.34 2jzqA11 GLY 8 HA2 0.22 0.06 0.29 -0.51 4.01 4.06 2jzqA11 GLY 8 HA3 0.13 0.10 0.32 -0.51 4.01 4.05 2jzqA11 SER 9 H 0.02 0.04 -0.48 -0.55 8.46 7.50 2jzqA11 SER 9 HA -0.03 0.11 0.44 -0.75 4.49 4.25 2jzqA11 SER 9 HB2 -0.00 -0.07 0.14 -0.04 3.95 3.97 2jzqA11 SER 9 HB3 -0.02 0.08 0.03 -0.04 3.93 3.98 2jzqA11 ASP 10 H 0.01 0.09 0.08 -0.55 8.40 8.03 2jzqA11 ASP 10 HA 0.01 0.08 0.45 -0.75 4.63 4.40 2jzqA11 ASP 10 HB2 0.04 -0.15 0.20 -0.04 2.71 2.76 2jzqA11 ASP 10 HB3 0.07 0.02 0.10 -0.04 2.70 2.85 2jzqA11 LEU 11 H 0.04 0.63 -0.88 -0.55 8.37 7.61 2jzqA11 LEU 11 HA 0.08 0.00 0.26 -0.75 4.35 3.93 2jzqA11 LEU 11 HB2 0.10 -0.00 -0.67 -0.04 1.64 1.03 2jzqA11 LEU 11 HB3 0.14 0.07 -0.18 -0.04 1.64 1.63 2jzqA11 LEU 11 HG 0.10 -0.03 -0.18 -0.04 1.64 1.48 2jzqA11 LEU 11 HD13 0.09 -0.06 -0.65 -0.04 0.93 0.27 2jzqA11 LEU 11 HD23 0.16 -0.02 -0.22 -0.04 0.89 0.77 2jzqA11 VAL 12 H -0.05 0.68 -0.02 -0.55 8.24 8.30 2jzqA11 VAL 12 HA -0.28 0.04 0.39 -0.75 4.13 3.53 2jzqA11 VAL 12 HB -0.19 -0.03 0.03 -0.04 2.12 1.89 2jzqA11 VAL 12 HG13 -0.13 -0.02 0.02 -0.04 0.97 0.80 2jzqA11 VAL 12 HG23 -0.09 0.08 0.20 -0.04 0.95 1.10 2jzqA11 GLU 13 H -0.05 0.27 -0.52 -0.55 8.60 7.76 2jzqA11 GLU 13 HA -0.10 0.08 0.43 -0.75 4.29 3.95 2jzqA11 GLU 13 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 2jzqA11 GLU 13 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 2jzqA11 GLU 13 HG2 -0.07 0.02 -0.03 -0.04 2.34 2.21 2jzqA11 GLU 13 HG3 -0.24 0.00 0.01 -0.04 2.34 2.07 2jzqA11 ALA 14 H 0.06 0.72 0.02 -0.55 8.40 8.65 2jzqA11 ALA 14 HA 0.05 0.03 0.36 -0.75 4.34 4.02 2jzqA11 ALA 14 HB3 0.06 0.04 0.08 -0.04 1.41 1.54 2jzqA11 LEU 15 H -0.02 0.78 -0.23 -0.55 8.37 8.34 2jzqA11 LEU 15 HA -0.02 0.04 0.35 -0.75 4.35 3.96 2jzqA11 LEU 15 HB2 -0.14 0.22 0.15 -0.04 1.64 1.84 2jzqA11 LEU 15 HB3 -0.30 -0.04 -0.07 -0.04 1.64 1.19 2jzqA11 LEU 15 HG 0.13 -0.14 0.00 -0.04 1.64 1.59 2jzqA11 LEU 15 HD13 0.29 -0.02 -0.10 -0.04 0.93 1.06 2jzqA11 LEU 15 HD23 0.34 0.04 -0.15 -0.04 0.89 1.09 2jzqA11 TYR 16 H -0.10 0.55 -0.38 -0.55 8.29 7.81 2jzqA11 TYR 16 HA -0.28 -0.16 0.42 -0.75 4.56 3.78 2jzqA11 TYR 16 HB2 -0.28 -0.06 0.17 -0.04 3.06 2.84 2jzqA11 TYR 16 HB3 -0.16 0.01 0.43 -0.04 2.98 3.21 2jzqA11 TYR 16 HD2 -0.08 0.06 -0.21 -0.04 7.15 6.88 2jzqA11 TYR 16 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.76 2jzqA11 LEU 17 H 0.05 0.43 -0.75 -0.55 8.37 7.56 2jzqA11 LEU 17 HA 0.02 0.02 0.54 -0.75 4.35 4.18 2jzqA11 LEU 17 HB2 0.05 0.10 0.25 -0.04 1.64 2.00 2jzqA11 LEU 17 HB3 -0.02 -0.05 0.10 -0.04 1.64 1.62 2jzqA11 LEU 17 HG 0.06 -0.01 -0.00 -0.04 1.64 1.65 2jzqA11 LEU 17 HD13 0.23 0.01 -0.08 -0.04 0.93 1.05 2jzqA11 LEU 17 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.89 2jzqA11 VAL 18 H -0.07 0.75 0.21 -0.55 8.24 8.59 2jzqA11 VAL 18 HA -0.07 -0.02 0.33 -0.75 4.13 3.62 2jzqA11 VAL 18 HB -0.05 0.08 -0.18 -0.04 2.12 1.93 2jzqA11 VAL 18 HG13 -0.11 -0.02 -0.04 -0.04 0.97 0.76 2jzqA11 VAL 18 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.79 2jzqA11 CYS 19 H -0.10 0.62 -0.47 -0.55 8.50 8.00 2jzqA11 CYS 19 HA -0.05 0.13 0.65 -0.75 4.58 4.56 2jzqA11 CYS 19 HB2 -0.12 0.21 0.07 -0.04 2.97 3.09 2jzqA11 CYS 19 HB3 -0.01 -0.33 -0.08 -0.04 2.97 2.51 2jzqA11 GLY 20 H -0.28 0.34 -0.08 -0.55 8.43 7.87 2jzqA11 GLY 20 HA2 -0.46 0.05 0.45 -0.51 4.01 3.54 2jzqA11 GLY 20 HA3 -0.20 0.10 0.39 -0.51 4.01 3.79 2jzqA11 GLU 21 H -0.18 0.06 -0.05 -0.55 8.60 7.88 2jzqA11 GLU 21 HA -0.04 -0.05 0.32 -0.75 4.29 3.77 2jzqA11 GLU 21 HB2 -0.08 0.02 -0.46 -0.04 2.09 1.53 2jzqA11 GLU 21 HB3 -0.05 0.08 0.21 -0.04 1.99 2.19 2jzqA11 GLU 21 HG2 -0.02 -0.00 0.10 -0.04 2.34 2.37 2jzqA11 GLU 21 HG3 -0.02 -0.07 0.07 -0.04 2.34 2.28 2jzqA11 ARG 22 H -0.07 0.33 -0.97 -0.55 8.46 7.20 2jzqA11 ARG 22 HA -0.04 0.06 0.34 -0.75 4.34 3.95 2jzqA11 ARG 22 HB2 -0.04 -0.22 0.11 -0.04 1.90 1.70 2jzqA11 ARG 22 HB3 -0.04 -0.08 0.00 -0.04 1.80 1.64 2jzqA11 ARG 22 HG2 -0.05 -0.05 0.09 -0.04 1.67 1.62 2jzqA11 ARG 22 HG3 -0.05 0.29 0.24 -0.04 1.67 2.10 2jzqA11 ARG 22 HD2 -0.04 -0.06 0.06 -0.04 3.22 3.14 2jzqA11 ARG 22 HD3 -0.04 -0.07 0.07 -0.04 3.22 3.14 2jzqA11 GLY 23 H 0.00 -0.17 -0.78 -0.55 8.43 6.93 2jzqA11 GLY 23 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 2jzqA11 GLY 23 HA3 -0.07 0.18 0.74 -0.51 4.01 4.35 2jzqA11 PHE 24 H 0.24 -0.04 -0.00 -0.55 8.34 7.98 2jzqA11 PHE 24 HA -0.29 0.14 0.35 -0.75 4.62 4.07 2jzqA11 PHE 24 HB2 0.03 0.11 0.00 -0.04 3.15 3.26 2jzqA11 PHE 24 HB3 -0.03 -0.11 -0.02 -0.04 3.06 2.86 2jzqA11 PHE 24 HD2 0.13 0.00 -0.03 -0.04 7.28 7.34 2jzqA11 PHE 24 HE2 0.04 -0.03 -0.09 -0.04 7.38 7.26 2jzqA11 PHE 24 HZ -0.06 -0.05 -0.10 -0.04 7.32 7.06 2jzqA11 PHE 25 H 0.13 0.37 0.10 -0.55 8.34 8.39 2jzqA11 PHE 25 HA -0.98 0.08 0.42 -0.75 4.62 3.38 2jzqA11 PHE 25 HB2 -0.16 -0.19 0.07 -0.04 3.15 2.83 2jzqA11 PHE 25 HB3 -0.22 0.17 -0.18 -0.04 3.06 2.79 2jzqA11 PHE 25 HD2 -0.02 -0.05 -0.13 -0.04 7.28 7.05 2jzqA11 PHE 25 HE2 0.07 0.06 -0.02 -0.04 7.38 7.45 2jzqA11 PHE 25 HZ 0.05 0.03 -0.02 -0.04 7.32 7.34 2jzqA11 TYR 26 H -0.02 0.21 -0.00 -0.55 8.29 7.93 2jzqA11 TYR 26 HA -0.05 0.12 0.81 -0.75 4.56 4.69 2jzqA11 TYR 26 HB2 -0.03 -0.04 -0.15 -0.04 3.06 2.80 2jzqA11 TYR 26 HB3 -0.05 0.02 0.15 -0.04 2.98 3.05 2jzqA11 TYR 26 HD2 0.10 0.17 0.12 -0.04 7.15 7.50 2jzqA11 TYR 26 HE2 0.04 -0.04 -0.02 -0.04 6.85 6.79 2jzqA11 THR 27 H -0.40 0.13 0.05 -0.55 8.28 7.51 2jzqA11 THR 27 HA -0.31 0.16 0.49 -0.75 4.39 3.97 2jzqA11 THR 27 HB -0.54 0.10 0.06 -0.04 4.32 3.88 2jzqA11 THR 27 HG23 -0.24 -0.01 -0.04 -0.04 1.22 0.89 2jzqA11 ASP 28 H -0.16 0.18 -0.06 -0.55 8.40 7.81 2jzqA11 ASP 28 HA -0.14 -0.05 0.16 -0.75 4.63 3.85 2jzqA11 ASP 28 HB2 -0.08 -0.09 -0.09 -0.04 2.71 2.41 2jzqA11 ASP 28 HB3 -0.14 0.11 0.16 -0.04 2.70 2.79 2jzqA11 PRO 29 HA -0.05 0.12 0.45 -0.51 4.44 4.45 2jzqA11 PRO 29 HB2 -0.04 0.06 0.13 -0.04 2.28 2.39 2jzqA11 PRO 29 HB3 -0.04 0.02 0.13 -0.04 2.02 2.09 2jzqA11 PRO 29 HG2 -0.05 0.07 0.09 -0.04 2.03 2.10 2jzqA11 PRO 29 HG3 -0.05 0.04 0.10 -0.04 2.03 2.08 2jzqA11 PRO 29 HD2 -0.09 -0.11 0.00 -0.04 3.68 3.45 2jzqA11 PRO 29 HD3 -0.10 0.07 -0.04 -0.04 3.65 3.54 2jzqA11 THR 30 H -0.05 -0.06 -0.77 -0.55 8.28 6.84 2jzqA11 THR 30 HA -0.03 0.08 0.37 -0.75 4.39 4.06 2jzqA11 THR 30 HB -0.03 -0.07 -0.44 -0.04 4.32 3.74 2jzqA11 THR 30 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 2jzqA11 GLY 31 H -0.04 0.29 0.08 -0.55 8.43 8.22 2jzqA11 GLY 31 HA2 -0.03 -0.02 0.24 -0.51 4.01 3.69 2jzqA11 GLY 31 HA3 -0.02 0.16 0.52 -0.51 4.01 4.17 2jzqA11 GLY 32 H -0.01 0.13 0.08 -0.55 8.43 8.08 2jzqA11 GLY 32 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 2jzqA11 GLY 32 HA3 -0.01 0.10 0.31 -0.51 4.01 3.90 2jzqA11 GLY 33 H -0.00 0.05 0.01 -0.55 8.43 7.94 2jzqA11 GLY 33 HA2 -0.02 -0.08 0.25 -0.51 4.01 3.65 2jzqA11 GLY 33 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 2jzqA11 PRO 34 HA -0.06 0.28 0.44 -0.51 4.44 4.59 2jzqA11 PRO 34 HB2 -0.10 -0.07 0.05 -0.04 2.28 2.12 2jzqA11 PRO 34 HB3 -0.06 -0.04 -0.00 -0.04 2.02 1.88 2jzqA11 PRO 34 HG2 -0.13 0.15 0.07 -0.04 2.03 2.08 2jzqA11 PRO 34 HG3 -0.05 0.06 -0.06 -0.04 2.03 1.93 2jzqA11 PRO 34 HD2 -0.08 0.06 0.04 -0.04 3.68 3.66 2jzqA11 PRO 34 HD3 -0.03 -0.05 -0.39 -0.04 3.65 3.14 2jzqA11 ARG 35 H -0.18 0.19 -0.07 -0.55 8.46 7.85 2jzqA11 ARG 35 HA -0.16 0.24 0.66 -0.75 4.34 4.32 2jzqA11 ARG 35 HB2 -0.37 -0.01 0.12 -0.04 1.90 1.60 2jzqA11 ARG 35 HB3 -0.37 0.35 -0.16 -0.04 1.80 1.59 2jzqA11 ARG 35 HG2 -0.34 -0.09 -0.21 -0.04 1.67 0.99 2jzqA11 ARG 35 HG3 -0.57 -0.11 0.02 -0.04 1.67 0.97 2jzqA11 ARG 35 HD2 -2.45 -0.03 0.00 -0.04 3.22 0.70 2jzqA11 ARG 35 HD3 -0.91 0.33 -0.00 -0.04 3.22 2.60 2jzqA11 ARG 36 H -0.10 0.38 -1.28 -0.55 8.46 6.91 2jzqA11 ARG 36 HA -0.05 -0.12 0.16 -0.75 4.34 3.57 2jzqA11 ARG 36 HB2 -0.06 -0.02 0.02 -0.04 1.90 1.80 2jzqA11 ARG 36 HB3 -0.05 0.26 0.04 -0.04 1.80 2.01 2jzqA11 ARG 36 HG2 -0.05 0.26 0.00 -0.04 1.67 1.84 2jzqA11 ARG 36 HG3 -0.05 -0.09 -0.26 -0.04 1.67 1.23 2jzqA11 ARG 36 HD2 -0.04 0.01 -0.11 -0.04 3.22 3.04 2jzqA11 ARG 36 HD3 -0.07 -0.09 -0.16 -0.04 3.22 2.86 2jzqA11 GLY 37 H -0.08 0.11 -0.86 -0.55 8.43 7.05 2jzqA11 GLY 37 HA2 0.02 0.08 0.29 -0.51 4.01 3.89 2jzqA11 GLY 37 HA3 0.03 0.07 0.26 -0.51 4.01 3.86 2jzqA11 ILE 38 H -0.24 0.52 -0.17 -0.55 8.25 7.81 2jzqA11 ILE 38 HA -0.06 0.09 0.70 -0.75 4.18 4.16 2jzqA11 ILE 38 HB -0.29 -0.04 -0.00 -0.04 1.89 1.52 2jzqA11 ILE 38 HG12 -3.35 0.07 -0.04 -0.04 1.49 -1.87 2jzqA11 ILE 38 HG13 -0.93 -0.11 0.01 -0.04 1.21 0.14 2jzqA11 ILE 38 HG23 -0.15 0.01 -0.09 -0.04 0.93 0.66 2jzqA11 ILE 38 HD13 -0.52 -0.00 0.07 -0.04 0.88 0.38 2jzqA11 VAL 39 H -0.16 0.37 -0.02 -0.55 8.24 7.88 2jzqA11 VAL 39 HA 0.06 -0.02 0.31 -0.75 4.13 3.73 2jzqA11 VAL 39 HB -0.08 -0.07 -0.31 -0.04 2.12 1.62 2jzqA11 VAL 39 HG13 0.07 0.00 -0.14 -0.04 0.97 0.86 2jzqA11 VAL 39 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 2jzqA11 GLU 40 H -0.00 0.61 -0.32 -0.55 8.60 8.34 2jzqA11 GLU 40 HA 0.13 0.11 0.76 -0.75 4.29 4.52 2jzqA11 GLU 40 HB2 -0.07 -0.05 0.05 -0.04 2.09 1.98 2jzqA11 GLU 40 HB3 -0.13 0.02 -0.13 -0.04 1.99 1.71 2jzqA11 GLU 40 HG2 -0.24 -0.03 0.00 -0.04 2.34 2.03 2jzqA11 GLU 40 HG3 -0.15 0.01 -0.01 -0.04 2.34 2.15 2jzqA11 GLN 41 H 0.04 0.23 -0.37 -0.55 8.47 7.82 2jzqA11 GLN 41 HA 0.06 0.06 0.52 -0.75 4.36 4.25 2jzqA11 GLN 41 HB2 0.06 0.10 0.23 -0.04 2.15 2.50 2jzqA11 GLN 41 HB3 0.07 0.00 0.40 -0.04 2.02 2.45 2jzqA11 GLN 41 HG2 0.08 -0.09 0.08 -0.04 2.40 2.43 2jzqA11 GLN 41 HG3 0.05 0.05 -0.26 -0.04 2.39 2.19 2jzqA11 GLN 41 HE21 0.08 -0.02 0.06 -0.04 6.97 7.05 2jzqA11 GLN 41 HE22 0.11 -0.05 0.08 -0.04 7.69 7.79 2jzqA11 CYS 42 H 0.07 0.14 0.05 -0.55 8.50 8.21 2jzqA11 CYS 42 HA 0.01 -0.06 0.12 -0.75 4.58 3.89 2jzqA11 CYS 42 HB2 0.08 -0.02 0.08 -0.04 2.97 3.06 2jzqA11 CYS 42 HB3 0.09 0.18 0.02 -0.04 2.97 3.22 2jzqA11 CYS 43 H 0.11 0.02 -0.84 -0.55 8.50 7.24 2jzqA11 CYS 43 HA 0.06 -0.15 -0.20 -0.75 4.58 3.54 2jzqA11 CYS 43 HB2 0.08 -0.20 0.15 -0.04 2.97 2.97 2jzqA11 CYS 43 HB3 0.19 0.14 0.07 -0.04 2.97 3.34 2jzqA11 HIS 44 H 0.37 0.24 -0.26 -0.55 8.41 8.22 2jzqA11 HIS 44 HA 0.13 0.02 0.64 -0.75 4.63 4.66 2jzqA11 HIS 44 HB2 0.05 0.14 0.26 -0.04 3.26 3.67 2jzqA11 HIS 44 HB3 0.06 -0.10 0.08 -0.04 3.20 3.20 2jzqA11 HIS 44 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 2jzqA11 HIS 44 HE1 0.02 -0.08 0.01 -0.04 7.75 7.66 2jzqA11 SER 45 H 0.15 0.39 0.07 -0.55 8.46 8.52 2jzqA11 SER 45 HA 0.04 0.13 0.73 -0.75 4.49 4.64 2jzqA11 SER 45 HB2 0.06 -0.02 0.06 -0.04 3.95 4.01 2jzqA11 SER 45 HB3 0.02 -0.04 0.17 -0.04 3.93 4.03 2jzqA11 ILE 46 H -0.06 0.16 0.06 -0.55 8.25 7.87 2jzqA11 ILE 46 HA -0.15 0.26 0.65 -0.75 4.18 4.18 2jzqA11 ILE 46 HB -0.10 -0.10 -0.20 -0.04 1.89 1.44 2jzqA11 ILE 46 HG12 -0.15 -0.09 -0.60 -0.04 1.49 0.61 2jzqA11 ILE 46 HG13 -0.66 0.31 -0.56 -0.04 1.21 0.26 2jzqA11 ILE 46 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2jzqA11 ILE 46 HD13 -0.41 -0.01 -0.36 -0.04 0.88 0.06 2jzqA11 CYS 47 H 0.08 0.38 0.31 -0.55 8.50 8.73 2jzqA11 CYS 47 HA 0.10 0.17 0.65 -0.75 4.58 4.74 2jzqA11 CYS 47 HB2 -0.08 -0.07 0.23 -0.04 2.97 3.01 2jzqA11 CYS 47 HB3 0.05 0.01 -0.17 -0.04 2.97 2.82 2jzqA11 SER 48 H -0.39 0.16 0.22 -0.55 8.46 7.91 2jzqA11 SER 48 HA 0.01 0.27 0.77 -0.75 4.49 4.79 2jzqA11 SER 48 HB2 0.41 -0.01 0.00 -0.04 3.95 4.31 2jzqA11 SER 48 HB3 0.16 -0.03 0.04 -0.04 3.93 4.06 2jzqA11 LEU 49 H -0.44 0.30 0.10 -0.55 8.37 7.79 2jzqA11 LEU 49 HA -0.33 0.03 0.28 -0.75 4.35 3.58 2jzqA11 LEU 49 HB2 -0.11 0.03 -0.02 -0.04 1.64 1.50 2jzqA11 LEU 49 HB3 -0.17 0.10 0.02 -0.04 1.64 1.55 2jzqA11 LEU 49 HG -0.41 -0.07 0.12 -0.04 1.64 1.24 2jzqA11 LEU 49 HD13 -0.10 0.05 -0.00 -0.04 0.93 0.83 2jzqA11 LEU 49 HD23 -0.86 0.01 0.02 -0.04 0.89 0.03 2jzqA11 TYR 50 H -0.02 0.02 -0.60 -0.55 8.29 7.15 2jzqA11 TYR 50 HA -0.06 0.12 0.34 -0.75 4.56 4.20 2jzqA11 TYR 50 HB2 -0.04 0.07 0.05 -0.04 3.06 3.10 2jzqA11 TYR 50 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.96 2jzqA11 TYR 50 HD2 -0.03 0.02 -0.24 -0.04 7.15 6.85 2jzqA11 TYR 50 HE2 -0.00 0.03 -0.02 -0.04 6.85 6.83 2jzqA11 GLN 51 H -1.40 0.50 -0.09 -0.55 8.47 6.93 2jzqA11 GLN 51 HA -0.31 0.14 0.55 -0.75 4.36 3.98 2jzqA11 GLN 51 HB2 -0.20 0.05 0.09 -0.04 2.15 2.04 2jzqA11 GLN 51 HB3 -1.11 -0.07 0.20 -0.04 2.02 1.00 2jzqA11 GLN 51 HG2 -0.24 -0.03 0.07 -0.04 2.40 2.16 2jzqA11 GLN 51 HG3 0.16 0.07 -0.34 -0.04 2.39 2.23 2jzqA11 GLN 51 HE21 0.17 0.00 -0.04 -0.04 6.97 7.06 2jzqA11 GLN 51 HE22 0.12 -0.06 0.11 -0.04 7.69 7.82 2jzqA11 LEU 52 H -0.25 0.23 -0.08 -0.55 8.37 7.73 2jzqA11 LEU 52 HA 0.35 0.02 0.33 -0.75 4.35 4.30 2jzqA11 LEU 52 HB2 -0.13 0.03 -0.09 -0.04 1.64 1.41 2jzqA11 LEU 52 HB3 0.03 0.01 -0.07 -0.04 1.64 1.57 2jzqA11 LEU 52 HG 0.08 -0.07 -0.07 -0.04 1.64 1.55 2jzqA11 LEU 52 HD13 -0.25 0.01 -0.33 -0.04 0.93 0.32 2jzqA11 LEU 52 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 2jzqA11 GLU 53 H -0.15 0.35 -0.91 -0.55 8.60 7.34 2jzqA11 GLU 53 HA -0.04 0.04 0.42 -0.75 4.29 3.96 2jzqA11 GLU 53 HB2 -0.05 -0.11 -0.04 -0.04 2.09 1.85 2jzqA11 GLU 53 HB3 -0.04 0.21 0.18 -0.04 1.99 2.29 2jzqA11 GLU 53 HG2 -0.03 0.01 -0.24 -0.04 2.34 2.05 2jzqA11 GLU 53 HG3 -0.03 0.02 0.05 -0.04 2.34 2.33 2jzqA11 ASN 54 H -0.19 0.40 -0.18 -0.55 8.53 8.01 2jzqA11 ASN 54 HA -0.05 0.15 0.64 -0.75 4.76 4.75 2jzqA11 ASN 54 HB2 -0.36 -0.00 0.07 -0.04 2.88 2.55 2jzqA11 ASN 54 HB3 -0.10 -0.04 0.11 -0.04 2.79 2.72 2jzqA11 ASN 54 HD21 -0.09 -0.09 0.05 -0.04 7.03 6.86 2jzqA11 ASN 54 HD22 0.04 -0.06 0.02 -0.04 7.74 7.70 2jzqA11 TYR 55 H -0.08 0.17 -0.37 -0.55 8.29 7.46 2jzqA11 TYR 55 HA 0.21 0.07 0.53 -0.75 4.56 4.62 2jzqA11 TYR 55 HB2 0.11 0.01 0.08 -0.04 3.06 3.22 2jzqA11 TYR 55 HB3 0.25 -0.06 0.11 -0.04 2.98 3.23 2jzqA11 TYR 55 HD2 0.06 0.00 -0.15 -0.04 7.15 7.02 2jzqA11 TYR 55 HE2 -0.00 -0.04 -0.12 -0.04 6.85 6.64 2jzqA11 CYS 56 H 0.10 0.09 -0.86 -0.55 8.50 7.27 2jzqA11 CYS 56 HA 0.14 -0.14 0.26 -0.75 4.58 4.09 2jzqA11 CYS 56 HB2 0.01 0.16 -0.03 -0.04 2.97 3.08 2jzqA11 CYS 56 HB3 -0.04 0.12 -0.07 -0.04 2.97 2.93 2jzqA11 ASN 57 H -0.17 -0.01 -0.28 -0.55 8.53 7.52 2jzqA11 ASN 57 HA -0.80 0.11 0.21 -0.75 4.76 3.53 2jzqA11 ASN 57 HB2 -0.18 -0.12 0.11 -0.04 2.88 2.65 2jzqA11 ASN 57 HB3 -0.18 0.24 0.18 -0.04 2.79 2.99 2jzqA11 ASN 57 HD21 -0.08 0.39 0.07 -0.04 7.03 7.38 2jzqA11 ASN 57 HD22 -0.06 -0.07 0.01 -0.04 7.74 7.58