============================================================================= 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 7.238 2.993 -1.941 -99.200 -91.000 HIS 5 0.900 3.724 12.794 -3.968 -99.200 -91.000 TYR 16 0.840 2.727 -7.772 -7.370 -99.200 -91.000 PHE 24 1.000 -3.454 -5.992 -2.016 -99.200 -91.000 PHE 25 1.000 -5.775 -5.500 4.405 -99.200 -91.000 TYR 26 0.840 -6.823 -0.150 -1.869 -99.200 -91.000 HIS 44 0.900 -4.424 12.796 -1.892 -99.200 -91.000 TYR 50 0.840 6.928 3.831 6.816 -99.200 -91.000 TYR 55 0.840 -1.704 1.597 4.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA10 PHE 1 HA 0.01 -0.00 0.14 -0.75 4.62 4.01 2jzqA10 PHE 1 HB2 0.01 -0.09 0.13 -0.04 3.15 3.17 2jzqA10 PHE 1 HB3 0.01 0.01 0.06 -0.04 3.06 3.10 2jzqA10 PHE 1 HD2 -0.00 0.02 0.07 -0.04 7.28 7.33 2jzqA10 PHE 1 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 2jzqA10 PHE 1 HZ -0.06 -0.12 -0.45 -0.04 7.32 6.65 2jzqA10 VAL 2 H 0.29 0.10 0.06 -0.55 8.24 8.15 2jzqA10 VAL 2 HA -0.24 0.19 0.89 -0.75 4.13 4.21 2jzqA10 VAL 2 HB -0.00 -0.13 0.16 -0.04 2.12 2.11 2jzqA10 VAL 2 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 2jzqA10 VAL 2 HG23 0.09 0.01 -0.13 -0.04 0.95 0.88 2jzqA10 ASN 3 H -0.01 0.11 0.11 -0.55 8.53 8.19 2jzqA10 ASN 3 HA 0.05 0.13 0.47 -0.75 4.76 4.65 2jzqA10 ASN 3 HB2 0.03 -0.03 0.21 -0.04 2.88 3.05 2jzqA10 ASN 3 HB3 0.05 0.05 0.08 -0.04 2.79 2.92 2jzqA10 ASN 3 HD21 0.04 -0.01 -0.03 -0.04 7.03 6.98 2jzqA10 ASN 3 HD22 0.03 0.02 -0.02 -0.04 7.74 7.74 2jzqA10 GLN 4 H 0.31 0.33 0.50 -0.55 8.47 9.06 2jzqA10 GLN 4 HA 0.17 0.19 0.88 -0.75 4.36 4.85 2jzqA10 GLN 4 HB2 0.13 -0.04 0.10 -0.04 2.15 2.30 2jzqA10 GLN 4 HB3 0.25 -0.06 -0.21 -0.04 2.02 1.96 2jzqA10 GLN 4 HG2 0.38 0.07 0.01 -0.04 2.40 2.82 2jzqA10 GLN 4 HG3 -0.01 0.04 -0.53 -0.04 2.39 1.86 2jzqA10 GLN 4 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 2jzqA10 GLN 4 HE22 0.09 0.03 -0.02 -0.04 7.69 7.74 2jzqA10 HIS 5 H 0.23 0.08 0.15 -0.55 8.41 8.32 2jzqA10 HIS 5 HA 0.04 0.49 0.91 -0.75 4.63 5.32 2jzqA10 HIS 5 HB2 -0.00 -0.19 0.24 -0.04 3.26 3.27 2jzqA10 HIS 5 HB3 -0.02 0.10 0.11 -0.04 3.20 3.35 2jzqA10 HIS 5 HD2 0.04 -0.17 -0.05 -0.04 6.97 6.74 2jzqA10 HIS 5 HE1 0.04 0.04 0.18 -0.04 7.75 7.96 2jzqA10 LEU 6 H -0.01 0.44 0.12 -0.55 8.37 8.37 2jzqA10 LEU 6 HA -0.06 0.07 0.81 -0.75 4.35 4.42 2jzqA10 LEU 6 HB2 -0.13 0.03 -0.14 -0.04 1.64 1.35 2jzqA10 LEU 6 HB3 -0.09 -0.09 -0.32 -0.04 1.64 1.11 2jzqA10 LEU 6 HG -0.18 -0.21 -0.47 -0.04 1.64 0.74 2jzqA10 LEU 6 HD13 -0.24 0.00 -0.21 -0.04 0.93 0.44 2jzqA10 LEU 6 HD23 -0.66 -0.01 -0.12 -0.04 0.89 0.06 2jzqA10 CYS 7 H -0.03 0.06 0.06 -0.55 8.50 8.05 2jzqA10 CYS 7 HA 0.02 0.30 0.81 -0.75 4.58 4.96 2jzqA10 CYS 7 HB2 -0.01 -0.09 0.06 -0.04 2.97 2.89 2jzqA10 CYS 7 HB3 -0.00 -0.04 0.13 -0.04 2.97 3.02 2jzqA10 GLY 8 H 0.07 0.25 0.12 -0.55 8.43 8.32 2jzqA10 GLY 8 HA2 0.28 0.06 0.30 -0.51 4.01 4.13 2jzqA10 GLY 8 HA3 0.08 0.09 0.32 -0.51 4.01 3.99 2jzqA10 SER 9 H 0.01 0.04 -0.48 -0.55 8.46 7.48 2jzqA10 SER 9 HA -0.01 0.12 0.44 -0.75 4.49 4.28 2jzqA10 SER 9 HB2 -0.03 -0.09 0.15 -0.04 3.95 3.94 2jzqA10 SER 9 HB3 -0.03 0.08 0.06 -0.04 3.93 4.00 2jzqA10 ASP 10 H -0.03 0.08 0.08 -0.55 8.40 7.98 2jzqA10 ASP 10 HA -0.08 0.08 0.44 -0.75 4.63 4.32 2jzqA10 ASP 10 HB2 -0.07 -0.17 0.20 -0.04 2.71 2.63 2jzqA10 ASP 10 HB3 -0.15 0.04 0.10 -0.04 2.70 2.66 2jzqA10 LEU 11 H -0.00 0.61 -0.88 -0.55 8.37 7.55 2jzqA10 LEU 11 HA -0.05 0.01 0.26 -0.75 4.35 3.81 2jzqA10 LEU 11 HB2 0.08 -0.00 -0.68 -0.04 1.64 1.00 2jzqA10 LEU 11 HB3 0.14 0.07 -0.18 -0.04 1.64 1.62 2jzqA10 LEU 11 HG -0.03 -0.02 -0.20 -0.04 1.64 1.36 2jzqA10 LEU 11 HD13 0.00 -0.06 -0.66 -0.04 0.93 0.16 2jzqA10 LEU 11 HD23 -0.17 -0.01 -0.19 -0.04 0.89 0.48 2jzqA10 VAL 12 H 0.07 0.66 -0.02 -0.55 8.24 8.41 2jzqA10 VAL 12 HA -0.04 0.04 0.37 -0.75 4.13 3.74 2jzqA10 VAL 12 HB -0.07 -0.01 0.01 -0.04 2.12 2.00 2jzqA10 VAL 12 HG13 0.35 -0.02 0.02 -0.04 0.97 1.28 2jzqA10 VAL 12 HG23 -0.01 0.07 0.22 -0.04 0.95 1.19 2jzqA10 GLU 13 H -0.05 0.29 -0.47 -0.55 8.60 7.82 2jzqA10 GLU 13 HA -0.03 0.09 0.41 -0.75 4.29 4.00 2jzqA10 GLU 13 HB2 -0.08 0.03 0.10 -0.04 2.09 2.10 2jzqA10 GLU 13 HB3 -0.08 0.04 0.09 -0.04 1.99 2.01 2jzqA10 GLU 13 HG2 -0.04 0.00 -0.04 -0.04 2.34 2.22 2jzqA10 GLU 13 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 2jzqA10 ALA 14 H -0.10 0.65 -0.05 -0.55 8.40 8.35 2jzqA10 ALA 14 HA -0.03 0.04 0.37 -0.75 4.34 3.97 2jzqA10 ALA 14 HB3 -0.23 0.01 0.07 -0.04 1.41 1.21 2jzqA10 LEU 15 H -0.04 0.86 -0.16 -0.55 8.37 8.48 2jzqA10 LEU 15 HA -0.00 -0.00 0.33 -0.75 4.35 3.92 2jzqA10 LEU 15 HB2 -0.05 0.24 0.13 -0.04 1.64 1.92 2jzqA10 LEU 15 HB3 -0.10 -0.03 -0.08 -0.04 1.64 1.38 2jzqA10 LEU 15 HG 0.06 -0.12 -0.01 -0.04 1.64 1.52 2jzqA10 LEU 15 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.77 2jzqA10 LEU 15 HD23 0.09 0.10 -0.11 -0.04 0.89 0.94 2jzqA10 TYR 16 H -0.08 0.53 -0.46 -0.55 8.29 7.72 2jzqA10 TYR 16 HA -0.35 -0.12 0.38 -0.75 4.56 3.71 2jzqA10 TYR 16 HB2 -0.30 -0.08 0.15 -0.04 3.06 2.79 2jzqA10 TYR 16 HB3 -0.17 0.03 0.40 -0.04 2.98 3.20 2jzqA10 TYR 16 HD2 -0.12 0.03 -0.02 -0.04 7.15 6.99 2jzqA10 TYR 16 HE2 -0.04 -0.02 0.01 -0.04 6.85 6.76 2jzqA10 LEU 17 H -0.03 0.29 -0.97 -0.55 8.37 7.11 2jzqA10 LEU 17 HA -0.23 0.06 0.63 -0.75 4.35 4.05 2jzqA10 LEU 17 HB2 0.03 0.13 0.27 -0.04 1.64 2.03 2jzqA10 LEU 17 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 2jzqA10 LEU 17 HG 0.00 -0.03 -0.00 -0.04 1.64 1.57 2jzqA10 LEU 17 HD13 0.07 0.00 -0.11 -0.04 0.93 0.85 2jzqA10 LEU 17 HD23 0.07 -0.03 -0.04 -0.04 0.89 0.85 2jzqA10 VAL 18 H -0.00 0.67 0.22 -0.55 8.24 8.57 2jzqA10 VAL 18 HA -0.01 -0.02 0.32 -0.75 4.13 3.66 2jzqA10 VAL 18 HB -0.00 0.05 -0.19 -0.04 2.12 1.93 2jzqA10 VAL 18 HG13 0.02 -0.01 0.04 -0.04 0.97 0.97 2jzqA10 VAL 18 HG23 0.04 -0.02 -0.02 -0.04 0.95 0.90 2jzqA10 CYS 19 H -0.09 0.46 -0.69 -0.55 8.50 7.63 2jzqA10 CYS 19 HA -0.02 0.08 0.69 -0.75 4.58 4.57 2jzqA10 CYS 19 HB2 -0.05 0.44 0.06 -0.04 2.97 3.38 2jzqA10 CYS 19 HB3 -0.02 -0.12 -0.10 -0.04 2.97 2.70 2jzqA10 GLY 20 H -0.24 0.26 -0.10 -0.55 8.43 7.80 2jzqA10 GLY 20 HA2 -0.40 0.13 0.51 -0.51 4.01 3.74 2jzqA10 GLY 20 HA3 -0.18 0.09 0.48 -0.51 4.01 3.89 2jzqA10 GLU 21 H -0.05 0.77 0.31 -0.55 8.60 9.08 2jzqA10 GLU 21 HA -0.00 0.16 0.80 -0.75 4.29 4.50 2jzqA10 GLU 21 HB2 -0.02 0.03 0.04 -0.04 2.09 2.10 2jzqA10 GLU 21 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 2jzqA10 GLU 21 HG2 -0.01 0.11 0.03 -0.04 2.34 2.43 2jzqA10 GLU 21 HG3 -0.03 -0.02 -0.24 -0.04 2.34 2.00 2jzqA10 ARG 22 H -0.01 0.35 0.00 -0.55 8.46 8.26 2jzqA10 ARG 22 HA 0.02 0.09 0.44 -0.75 4.34 4.14 2jzqA10 ARG 22 HB2 0.02 -0.10 0.01 -0.04 1.90 1.79 2jzqA10 ARG 22 HB3 0.03 -0.01 0.10 -0.04 1.80 1.88 2jzqA10 ARG 22 HG2 -0.00 -0.08 0.13 -0.04 1.67 1.68 2jzqA10 ARG 22 HG3 -0.01 0.26 0.30 -0.04 1.67 2.18 2jzqA10 ARG 22 HD2 0.01 -0.05 0.06 -0.04 3.22 3.21 2jzqA10 ARG 22 HD3 -0.00 0.03 0.09 -0.04 3.22 3.30 2jzqA10 GLY 23 H 0.07 -0.05 -0.70 -0.55 8.43 7.20 2jzqA10 GLY 23 HA2 0.14 -0.01 0.24 -0.51 4.01 3.87 2jzqA10 GLY 23 HA3 0.10 0.15 0.54 -0.51 4.01 4.29 2jzqA10 PHE 24 H 0.36 0.03 -0.02 -0.55 8.34 8.15 2jzqA10 PHE 24 HA -0.18 -0.01 0.50 -0.75 4.62 4.17 2jzqA10 PHE 24 HB2 -0.17 0.06 0.04 -0.04 3.15 3.04 2jzqA10 PHE 24 HB3 -0.05 -0.06 -0.01 -0.04 3.06 2.90 2jzqA10 PHE 24 HD2 -0.04 -0.03 -0.09 -0.04 7.28 7.08 2jzqA10 PHE 24 HE2 0.12 -0.04 -0.12 -0.04 7.38 7.30 2jzqA10 PHE 24 HZ 0.16 -0.05 -0.13 -0.04 7.32 7.27 2jzqA10 PHE 25 H -1.10 0.33 0.17 -0.55 8.34 7.19 2jzqA10 PHE 25 HA -0.93 0.08 0.44 -0.75 4.62 3.46 2jzqA10 PHE 25 HB2 -0.20 -0.16 0.04 -0.04 3.15 2.78 2jzqA10 PHE 25 HB3 -0.21 0.18 -0.25 -0.04 3.06 2.73 2jzqA10 PHE 25 HD2 -0.11 -0.07 -0.50 -0.04 7.28 6.55 2jzqA10 PHE 25 HE2 -0.02 0.15 -0.14 -0.04 7.38 7.33 2jzqA10 PHE 25 HZ 0.03 0.03 -0.11 -0.04 7.32 7.22 2jzqA10 TYR 26 H 0.17 0.21 -0.01 -0.55 8.29 8.10 2jzqA10 TYR 26 HA 0.08 0.12 0.79 -0.75 4.56 4.78 2jzqA10 TYR 26 HB2 -0.05 -0.03 -0.17 -0.04 3.06 2.77 2jzqA10 TYR 26 HB3 0.01 0.01 0.16 -0.04 2.98 3.12 2jzqA10 TYR 26 HD2 0.14 0.14 -0.07 -0.04 7.15 7.31 2jzqA10 TYR 26 HE2 0.04 -0.07 -0.00 -0.04 6.85 6.78 2jzqA10 THR 27 H 0.24 0.14 0.03 -0.55 8.28 8.15 2jzqA10 THR 27 HA 0.02 0.16 0.50 -0.75 4.39 4.31 2jzqA10 THR 27 HB -0.10 0.10 0.05 -0.04 4.32 4.33 2jzqA10 THR 27 HG23 0.11 0.00 -0.08 -0.04 1.22 1.21 2jzqA10 ASP 28 H 0.02 0.18 -0.05 -0.55 8.40 8.00 2jzqA10 ASP 28 HA 0.05 -0.03 0.20 -0.75 4.63 4.10 2jzqA10 ASP 28 HB2 0.04 -0.13 -0.08 -0.04 2.71 2.49 2jzqA10 ASP 28 HB3 0.10 0.22 0.13 -0.04 2.70 3.11 2jzqA10 PRO 29 HA 0.00 0.13 0.44 -0.51 4.44 4.49 2jzqA10 PRO 29 HB2 0.01 0.06 0.13 -0.04 2.28 2.43 2jzqA10 PRO 29 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2jzqA10 PRO 29 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 2jzqA10 PRO 29 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2jzqA10 PRO 29 HD2 0.03 -0.07 -0.07 -0.04 3.68 3.53 2jzqA10 PRO 29 HD3 0.03 0.09 -0.04 -0.04 3.65 3.68 2jzqA10 THR 30 H 0.02 -0.08 -0.83 -0.55 8.28 6.84 2jzqA10 THR 30 HA 0.00 0.09 0.41 -0.75 4.39 4.14 2jzqA10 THR 30 HB 0.01 -0.08 -0.39 -0.04 4.32 3.81 2jzqA10 THR 30 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 2jzqA10 GLY 31 H 0.01 0.24 0.07 -0.55 8.43 8.21 2jzqA10 GLY 31 HA2 0.01 -0.03 0.25 -0.51 4.01 3.73 2jzqA10 GLY 31 HA3 0.00 0.19 0.57 -0.51 4.01 4.27 2jzqA10 GLY 32 H 0.00 0.12 0.08 -0.55 8.43 8.09 2jzqA10 GLY 32 HA2 0.01 -0.03 0.38 -0.51 4.01 3.87 2jzqA10 GLY 32 HA3 0.01 0.11 0.33 -0.51 4.01 3.96 2jzqA10 GLY 33 H 0.03 0.04 0.02 -0.55 8.43 7.98 2jzqA10 GLY 33 HA2 0.06 -0.09 0.24 -0.51 4.01 3.71 2jzqA10 GLY 33 HA3 0.04 0.10 0.32 -0.51 4.01 3.97 2jzqA10 PRO 34 HA 0.03 0.27 0.40 -0.51 4.44 4.63 2jzqA10 PRO 34 HB2 0.05 -0.07 0.05 -0.04 2.28 2.26 2jzqA10 PRO 34 HB3 0.03 -0.09 0.00 -0.04 2.02 1.92 2jzqA10 PRO 34 HG2 0.10 0.18 0.09 -0.04 2.03 2.35 2jzqA10 PRO 34 HG3 0.03 0.07 -0.05 -0.04 2.03 2.04 2jzqA10 PRO 34 HD2 0.08 0.07 0.05 -0.04 3.68 3.83 2jzqA10 PRO 34 HD3 0.03 -0.05 -0.40 -0.04 3.65 3.19 2jzqA10 ARG 35 H 0.09 0.19 -0.10 -0.55 8.46 8.08 2jzqA10 ARG 35 HA 0.01 0.26 0.73 -0.75 4.34 4.59 2jzqA10 ARG 35 HB2 0.05 0.19 -0.18 -0.04 1.90 1.92 2jzqA10 ARG 35 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.80 2jzqA10 ARG 35 HG2 -0.16 0.09 0.05 -0.04 1.67 1.61 2jzqA10 ARG 35 HG3 -0.26 -0.26 0.20 -0.04 1.67 1.31 2jzqA10 ARG 35 HD2 0.05 0.11 0.01 -0.04 3.22 3.35 2jzqA10 ARG 35 HD3 -0.00 -0.10 0.06 -0.04 3.22 3.14 2jzqA10 ARG 36 H 0.02 0.46 -1.20 -0.55 8.46 7.20 2jzqA10 ARG 36 HA 0.03 -0.14 0.15 -0.75 4.34 3.63 2jzqA10 ARG 36 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.84 2jzqA10 ARG 36 HB3 0.01 0.45 0.05 -0.04 1.80 2.27 2jzqA10 ARG 36 HG2 0.00 -0.08 -0.27 -0.04 1.67 1.28 2jzqA10 ARG 36 HG3 -0.03 0.00 -0.16 -0.04 1.67 1.45 2jzqA10 ARG 36 HD2 0.00 0.42 0.11 -0.04 3.22 3.71 2jzqA10 ARG 36 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2jzqA10 GLY 37 H -0.01 0.07 -0.94 -0.55 8.43 7.01 2jzqA10 GLY 37 HA2 0.04 0.07 0.27 -0.51 4.01 3.89 2jzqA10 GLY 37 HA3 0.06 0.06 0.25 -0.51 4.01 3.88 2jzqA10 ILE 38 H -0.21 0.56 -0.19 -0.55 8.25 7.85 2jzqA10 ILE 38 HA -0.07 0.11 0.71 -0.75 4.18 4.18 2jzqA10 ILE 38 HB -0.38 -0.07 0.01 -0.04 1.89 1.41 2jzqA10 ILE 38 HG12 -3.50 0.08 -0.02 -0.04 1.49 -1.99 2jzqA10 ILE 38 HG13 -0.89 -0.07 0.07 -0.04 1.21 0.28 2jzqA10 ILE 38 HG23 -0.28 0.01 -0.08 -0.04 0.93 0.54 2jzqA10 ILE 38 HD13 -0.65 0.01 0.06 -0.04 0.88 0.26 2jzqA10 VAL 39 H -0.10 0.30 -0.02 -0.55 8.24 7.87 2jzqA10 VAL 39 HA 0.07 -0.04 0.30 -0.75 4.13 3.71 2jzqA10 VAL 39 HB 0.07 -0.04 -0.26 -0.04 2.12 1.84 2jzqA10 VAL 39 HG13 0.11 0.01 -0.09 -0.04 0.97 0.96 2jzqA10 VAL 39 HG23 0.22 -0.02 0.02 -0.04 0.95 1.13 2jzqA10 GLU 40 H 0.03 0.57 -0.40 -0.55 8.60 8.25 2jzqA10 GLU 40 HA 0.18 0.09 0.74 -0.75 4.29 4.54 2jzqA10 GLU 40 HB2 -0.03 -0.08 0.03 -0.04 2.09 1.96 2jzqA10 GLU 40 HB3 -0.10 0.02 -0.12 -0.04 1.99 1.74 2jzqA10 GLU 40 HG2 -0.67 0.01 0.08 -0.04 2.34 1.72 2jzqA10 GLU 40 HG3 -0.09 -0.07 -0.02 -0.04 2.34 2.11 2jzqA10 GLN 41 H 0.05 0.20 -0.44 -0.55 8.47 7.74 2jzqA10 GLN 41 HA 0.06 0.05 0.60 -0.75 4.36 4.31 2jzqA10 GLN 41 HB2 0.06 0.18 0.25 -0.04 2.15 2.61 2jzqA10 GLN 41 HB3 0.06 -0.10 0.43 -0.04 2.02 2.37 2jzqA10 GLN 41 HG2 0.08 -0.05 0.07 -0.04 2.40 2.46 2jzqA10 GLN 41 HG3 0.05 0.01 -0.25 -0.04 2.39 2.15 2jzqA10 GLN 41 HE21 0.06 0.30 0.16 -0.04 6.97 7.44 2jzqA10 GLN 41 HE22 0.05 -0.06 0.07 -0.04 7.69 7.71 2jzqA10 CYS 42 H 0.05 0.13 0.03 -0.55 8.50 8.16 2jzqA10 CYS 42 HA -0.01 -0.05 0.08 -0.75 4.58 3.84 2jzqA10 CYS 42 HB2 0.03 -0.06 0.03 -0.04 2.97 2.93 2jzqA10 CYS 42 HB3 -0.00 0.21 -0.03 -0.04 2.97 3.10 2jzqA10 CYS 43 H 0.08 -0.00 -0.85 -0.55 8.50 7.17 2jzqA10 CYS 43 HA 0.02 -0.16 -0.13 -0.75 4.58 3.55 2jzqA10 CYS 43 HB2 0.06 -0.20 0.17 -0.04 2.97 2.96 2jzqA10 CYS 43 HB3 0.18 0.07 0.11 -0.04 2.97 3.29 2jzqA10 HIS 44 H 0.35 0.13 -0.28 -0.55 8.41 8.07 2jzqA10 HIS 44 HA 0.13 0.00 0.62 -0.75 4.63 4.63 2jzqA10 HIS 44 HB2 0.04 0.16 0.29 -0.04 3.26 3.71 2jzqA10 HIS 44 HB3 0.06 -0.10 0.09 -0.04 3.20 3.21 2jzqA10 HIS 44 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 2jzqA10 HIS 44 HE1 0.02 -0.08 0.02 -0.04 7.75 7.67 2jzqA10 SER 45 H 0.14 0.26 0.14 -0.55 8.46 8.45 2jzqA10 SER 45 HA -0.00 0.08 0.57 -0.75 4.49 4.38 2jzqA10 SER 45 HB2 0.05 -0.02 0.11 -0.04 3.95 4.04 2jzqA10 SER 45 HB3 0.02 -0.03 0.12 -0.04 3.93 4.00 2jzqA10 ILE 46 H -0.04 0.13 0.07 -0.55 8.25 7.85 2jzqA10 ILE 46 HA -0.13 0.31 0.74 -0.75 4.18 4.34 2jzqA10 ILE 46 HB -0.06 -0.11 -0.14 -0.04 1.89 1.54 2jzqA10 ILE 46 HG12 -0.05 -0.09 -0.52 -0.04 1.49 0.79 2jzqA10 ILE 46 HG13 -0.53 0.30 -0.56 -0.04 1.21 0.38 2jzqA10 ILE 46 HG23 0.06 -0.02 -0.00 -0.04 0.93 0.93 2jzqA10 ILE 46 HD13 -0.39 0.04 -0.37 -0.04 0.88 0.11 2jzqA10 CYS 47 H 0.12 0.39 0.28 -0.55 8.50 8.74 2jzqA10 CYS 47 HA 0.02 0.16 0.65 -0.75 4.58 4.64 2jzqA10 CYS 47 HB2 -0.07 -0.09 0.18 -0.04 2.97 2.95 2jzqA10 CYS 47 HB3 0.05 0.02 -0.19 -0.04 2.97 2.81 2jzqA10 SER 48 H -0.44 0.14 0.21 -0.55 8.46 7.82 2jzqA10 SER 48 HA -0.89 0.29 0.56 -0.75 4.49 3.69 2jzqA10 SER 48 HB2 -0.03 -0.16 -0.04 -0.04 3.95 3.68 2jzqA10 SER 48 HB3 -0.38 0.17 0.03 -0.04 3.93 3.71 2jzqA10 LEU 49 H -0.49 0.40 0.10 -0.55 8.37 7.83 2jzqA10 LEU 49 HA 0.06 0.05 0.30 -0.75 4.35 4.00 2jzqA10 LEU 49 HB2 -0.08 0.01 0.14 -0.04 1.64 1.66 2jzqA10 LEU 49 HB3 -0.01 0.07 -0.03 -0.04 1.64 1.63 2jzqA10 LEU 49 HG 0.06 0.01 0.05 -0.04 1.64 1.71 2jzqA10 LEU 49 HD13 0.25 -0.01 0.04 -0.04 0.93 1.17 2jzqA10 LEU 49 HD23 -0.00 0.08 0.05 -0.04 0.89 0.97 2jzqA10 TYR 50 H -0.03 0.07 -0.50 -0.55 8.29 7.27 2jzqA10 TYR 50 HA -0.05 0.12 0.39 -0.75 4.56 4.26 2jzqA10 TYR 50 HB2 -0.06 0.07 0.04 -0.04 3.06 3.07 2jzqA10 TYR 50 HB3 -0.07 0.01 0.06 -0.04 2.98 2.94 2jzqA10 TYR 50 HD2 -0.08 0.03 -0.27 -0.04 7.15 6.78 2jzqA10 TYR 50 HE2 -0.05 0.05 -0.06 -0.04 6.85 6.74 2jzqA10 GLN 51 H -1.38 0.25 -0.07 -0.55 8.47 6.73 2jzqA10 GLN 51 HA -0.32 0.12 0.51 -0.75 4.36 3.91 2jzqA10 GLN 51 HB2 -0.88 0.03 0.15 -0.04 2.15 1.41 2jzqA10 GLN 51 HB3 -0.59 -0.19 0.28 -0.04 2.02 1.47 2jzqA10 GLN 51 HG2 0.06 -0.06 -0.04 -0.04 2.40 2.32 2jzqA10 GLN 51 HG3 -0.18 0.02 -0.18 -0.04 2.39 2.01 2jzqA10 GLN 51 HE21 0.10 0.05 0.05 -0.04 6.97 7.13 2jzqA10 GLN 51 HE22 0.01 -0.05 0.11 -0.04 7.69 7.71 2jzqA10 LEU 52 H -0.18 0.49 -0.12 -0.55 8.37 8.02 2jzqA10 LEU 52 HA 0.24 0.05 0.43 -0.75 4.35 4.32 2jzqA10 LEU 52 HB2 0.07 0.04 -0.09 -0.04 1.64 1.62 2jzqA10 LEU 52 HB3 0.08 -0.00 -0.06 -0.04 1.64 1.62 2jzqA10 LEU 52 HG 0.15 -0.06 -0.16 -0.04 1.64 1.53 2jzqA10 LEU 52 HD13 0.32 -0.02 -0.39 -0.04 0.93 0.81 2jzqA10 LEU 52 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 2jzqA10 GLU 53 H -0.10 0.38 -0.55 -0.55 8.60 7.78 2jzqA10 GLU 53 HA -0.03 0.03 0.41 -0.75 4.29 3.96 2jzqA10 GLU 53 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2jzqA10 GLU 53 HB3 -0.02 0.14 0.14 -0.04 1.99 2.22 2jzqA10 GLU 53 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.16 2jzqA10 GLU 53 HG3 -0.01 0.00 0.09 -0.04 2.34 2.38 2jzqA10 ASN 54 H -0.20 0.29 -0.39 -0.55 8.53 7.67 2jzqA10 ASN 54 HA -0.07 0.14 0.61 -0.75 4.76 4.69 2jzqA10 ASN 54 HB2 -0.35 0.09 0.12 -0.04 2.88 2.70 2jzqA10 ASN 54 HB3 -0.17 -0.03 0.08 -0.04 2.79 2.63 2jzqA10 ASN 54 HD21 -0.06 -0.03 0.04 -0.04 7.03 6.93 2jzqA10 ASN 54 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.65 2jzqA10 TYR 55 H -0.16 0.15 -0.55 -0.55 8.29 7.17 2jzqA10 TYR 55 HA -0.08 0.10 0.61 -0.75 4.56 4.44 2jzqA10 TYR 55 HB2 -0.12 0.06 0.11 -0.04 3.06 3.07 2jzqA10 TYR 55 HB3 -0.22 -0.07 0.12 -0.04 2.98 2.78 2jzqA10 TYR 55 HD2 -0.04 -0.00 -0.08 -0.04 7.15 6.99 2jzqA10 TYR 55 HE2 -0.02 -0.05 -0.11 -0.04 6.85 6.63 2jzqA10 CYS 56 H -0.08 0.11 -0.70 -0.55 8.50 7.28 2jzqA10 CYS 56 HA -0.39 -0.06 0.58 -0.75 4.58 3.96 2jzqA10 CYS 56 HB2 -0.04 0.22 -0.00 -0.04 2.97 3.11 2jzqA10 CYS 56 HB3 -0.01 -0.10 -0.03 -0.04 2.97 2.79 2jzqA10 ASN 57 H 0.01 0.09 -0.19 -0.55 8.53 7.90 2jzqA10 ASN 57 HA 0.38 0.02 0.12 -0.75 4.76 4.53 2jzqA10 ASN 57 HB2 0.10 0.32 0.09 -0.04 2.88 3.35 2jzqA10 ASN 57 HB3 0.08 -0.10 0.05 -0.04 2.79 2.79 2jzqA10 ASN 57 HD21 0.06 0.01 0.10 -0.04 7.03 7.16 2jzqA10 ASN 57 HD22 0.06 -0.10 0.06 -0.04 7.74 7.71