============================================================================= 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 7.972 2.917 -2.040 -99.200 -91.000 HIS 5 0.900 3.558 12.900 -3.498 -99.200 -91.000 TYR 16 0.840 2.781 -7.886 -7.155 -99.200 -91.000 PHE 24 1.000 -3.038 -6.034 -2.112 -99.200 -91.000 PHE 25 1.000 -7.263 -6.163 3.452 -99.200 -91.000 TYR 26 0.840 -6.731 0.133 -1.795 -99.200 -91.000 HIS 44 0.900 -4.547 13.038 -1.707 -99.200 -91.000 TYR 50 0.840 7.398 2.901 7.419 -99.200 -91.000 TYR 55 0.840 -1.457 1.465 4.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA15 PHE 1 HA 0.00 -0.05 0.18 -0.75 4.62 3.99 2jzqA15 PHE 1 HB2 -0.00 0.00 0.04 -0.04 3.15 3.15 2jzqA15 PHE 1 HB3 -0.01 -0.02 0.02 -0.04 3.06 3.02 2jzqA15 PHE 1 HD2 -0.01 0.00 -0.24 -0.04 7.28 7.00 2jzqA15 PHE 1 HE2 -0.02 -0.10 -0.04 -0.04 7.38 7.18 2jzqA15 PHE 1 HZ -0.05 0.03 -0.26 -0.04 7.32 6.99 2jzqA15 VAL 2 H -1.38 0.17 0.10 -0.55 8.24 6.59 2jzqA15 VAL 2 HA -0.14 0.08 0.53 -0.75 4.13 3.84 2jzqA15 VAL 2 HB -0.13 -0.15 0.15 -0.04 2.12 1.95 2jzqA15 VAL 2 HG13 -0.03 0.02 -0.11 -0.04 0.97 0.80 2jzqA15 VAL 2 HG23 -0.20 0.01 -0.26 -0.04 0.95 0.46 2jzqA15 ASN 3 H -0.13 0.13 0.12 -0.55 8.53 8.11 2jzqA15 ASN 3 HA -0.10 0.19 0.52 -0.75 4.76 4.62 2jzqA15 ASN 3 HB2 -0.05 -0.02 0.22 -0.04 2.88 2.99 2jzqA15 ASN 3 HB3 -0.05 0.04 0.09 -0.04 2.79 2.84 2jzqA15 ASN 3 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 2jzqA15 ASN 3 HD22 0.04 -0.02 -0.01 -0.04 7.74 7.72 2jzqA15 GLN 4 H -0.29 0.28 0.52 -0.55 8.47 8.44 2jzqA15 GLN 4 HA -0.05 0.22 0.89 -0.75 4.36 4.67 2jzqA15 GLN 4 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.12 2jzqA15 GLN 4 HB3 -0.26 -0.04 -0.22 -0.04 2.02 1.46 2jzqA15 GLN 4 HG2 -0.37 0.04 0.02 -0.04 2.40 2.05 2jzqA15 GLN 4 HG3 -0.01 0.05 -0.48 -0.04 2.39 1.90 2jzqA15 GLN 4 HE21 -0.06 0.00 -0.02 -0.04 6.97 6.85 2jzqA15 GLN 4 HE22 -0.10 0.04 -0.03 -0.04 7.69 7.55 2jzqA15 HIS 5 H 0.16 0.08 0.14 -0.55 8.41 8.25 2jzqA15 HIS 5 HA 0.02 0.48 0.91 -0.75 4.63 5.29 2jzqA15 HIS 5 HB2 -0.01 -0.20 0.25 -0.04 3.26 3.25 2jzqA15 HIS 5 HB3 -0.01 0.11 0.12 -0.04 3.20 3.38 2jzqA15 HIS 5 HD2 -0.02 -0.17 -0.02 -0.04 6.97 6.72 2jzqA15 HIS 5 HE1 0.02 0.15 0.14 -0.04 7.75 8.01 2jzqA15 LEU 6 H 0.06 0.23 0.16 -0.55 8.37 8.27 2jzqA15 LEU 6 HA 0.09 0.08 0.75 -0.75 4.35 4.52 2jzqA15 LEU 6 HB2 0.16 0.03 -0.07 -0.04 1.64 1.72 2jzqA15 LEU 6 HB3 0.09 -0.08 -0.30 -0.04 1.64 1.30 2jzqA15 LEU 6 HG 0.10 -0.20 -0.47 -0.04 1.64 1.03 2jzqA15 LEU 6 HD13 0.17 0.02 -0.18 -0.04 0.93 0.89 2jzqA15 LEU 6 HD23 0.22 0.00 -0.10 -0.04 0.89 0.98 2jzqA15 CYS 7 H 0.06 0.07 0.08 -0.55 8.50 8.16 2jzqA15 CYS 7 HA 0.07 0.27 0.79 -0.75 4.58 4.97 2jzqA15 CYS 7 HB2 0.04 -0.09 0.04 -0.04 2.97 2.91 2jzqA15 CYS 7 HB3 0.05 -0.02 0.11 -0.04 2.97 3.07 2jzqA15 GLY 8 H 0.11 0.24 0.10 -0.55 8.43 8.34 2jzqA15 GLY 8 HA2 0.26 0.06 0.30 -0.51 4.01 4.12 2jzqA15 GLY 8 HA3 0.18 0.11 0.32 -0.51 4.01 4.11 2jzqA15 SER 9 H 0.07 0.05 -0.44 -0.55 8.46 7.59 2jzqA15 SER 9 HA 0.05 0.12 0.45 -0.75 4.49 4.36 2jzqA15 SER 9 HB2 0.03 -0.09 0.16 -0.04 3.95 4.01 2jzqA15 SER 9 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 2jzqA15 ASP 10 H 0.04 0.10 0.10 -0.55 8.40 8.09 2jzqA15 ASP 10 HA 0.03 0.08 0.46 -0.75 4.63 4.45 2jzqA15 ASP 10 HB2 0.06 -0.15 0.19 -0.04 2.71 2.77 2jzqA15 ASP 10 HB3 0.09 0.03 0.09 -0.04 2.70 2.87 2jzqA15 LEU 11 H 0.04 0.65 -0.85 -0.55 8.37 7.66 2jzqA15 LEU 11 HA -0.01 0.02 0.31 -0.75 4.35 3.92 2jzqA15 LEU 11 HB2 0.04 -0.03 -0.94 -0.04 1.64 0.67 2jzqA15 LEU 11 HB3 -0.13 0.08 -0.23 -0.04 1.64 1.32 2jzqA15 LEU 11 HG -0.02 -0.01 -0.21 -0.04 1.64 1.36 2jzqA15 LEU 11 HD13 0.05 -0.04 -0.63 -0.04 0.93 0.26 2jzqA15 LEU 11 HD23 -0.22 -0.01 -0.20 -0.04 0.89 0.42 2jzqA15 VAL 12 H 0.02 0.71 0.00 -0.55 8.24 8.42 2jzqA15 VAL 12 HA -0.02 0.05 0.40 -0.75 4.13 3.81 2jzqA15 VAL 12 HB 0.11 -0.00 -0.00 -0.04 2.12 2.19 2jzqA15 VAL 12 HG13 0.27 0.00 0.03 -0.04 0.97 1.24 2jzqA15 VAL 12 HG23 0.06 0.06 0.19 -0.04 0.95 1.22 2jzqA15 GLU 13 H -0.01 0.37 -0.29 -0.55 8.60 8.12 2jzqA15 GLU 13 HA -0.03 0.10 0.38 -0.75 4.29 3.98 2jzqA15 GLU 13 HB2 0.01 -0.05 0.16 -0.04 2.09 2.17 2jzqA15 GLU 13 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 2jzqA15 GLU 13 HG2 -0.12 0.01 -0.00 -0.04 2.34 2.19 2jzqA15 GLU 13 HG3 -0.03 0.10 0.01 -0.04 2.34 2.37 2jzqA15 ALA 14 H -0.01 0.57 -0.17 -0.55 8.40 8.24 2jzqA15 ALA 14 HA -0.10 0.05 0.38 -0.75 4.34 3.91 2jzqA15 ALA 14 HB3 -0.17 -0.00 0.09 -0.04 1.41 1.29 2jzqA15 LEU 15 H -0.12 0.72 -0.22 -0.55 8.37 8.20 2jzqA15 LEU 15 HA -0.17 -0.02 0.27 -0.75 4.35 3.68 2jzqA15 LEU 15 HB2 -0.17 0.27 0.18 -0.04 1.64 1.88 2jzqA15 LEU 15 HB3 -0.34 -0.04 -0.15 -0.04 1.64 1.07 2jzqA15 LEU 15 HG -0.04 -0.13 -0.02 -0.04 1.64 1.41 2jzqA15 LEU 15 HD13 -0.08 -0.02 -0.16 -0.04 0.93 0.63 2jzqA15 LEU 15 HD23 0.08 0.04 -0.15 -0.04 0.89 0.82 2jzqA15 TYR 16 H -0.20 0.51 -0.57 -0.55 8.29 7.48 2jzqA15 TYR 16 HA -0.56 -0.10 0.35 -0.75 4.56 3.49 2jzqA15 TYR 16 HB2 -0.34 -0.09 0.11 -0.04 3.06 2.70 2jzqA15 TYR 16 HB3 -0.22 0.05 0.37 -0.04 2.98 3.15 2jzqA15 TYR 16 HD2 -0.12 0.05 -0.02 -0.04 7.15 7.01 2jzqA15 TYR 16 HE2 -0.04 -0.02 -0.00 -0.04 6.85 6.74 2jzqA15 LEU 17 H -0.16 0.28 -0.94 -0.55 8.37 7.01 2jzqA15 LEU 17 HA -0.34 0.07 0.63 -0.75 4.35 3.96 2jzqA15 LEU 17 HB2 -0.10 0.12 0.27 -0.04 1.64 1.89 2jzqA15 LEU 17 HB3 -0.15 -0.08 0.08 -0.04 1.64 1.45 2jzqA15 LEU 17 HG -0.08 -0.03 -0.00 -0.04 1.64 1.49 2jzqA15 LEU 17 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2jzqA15 LEU 17 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2jzqA15 VAL 18 H -0.20 0.67 0.19 -0.55 8.24 8.34 2jzqA15 VAL 18 HA -0.13 -0.02 0.30 -0.75 4.13 3.52 2jzqA15 VAL 18 HB -0.13 0.02 -0.21 -0.04 2.12 1.76 2jzqA15 VAL 18 HG13 -0.18 -0.06 0.05 -0.04 0.97 0.75 2jzqA15 VAL 18 HG23 -0.21 -0.04 -0.08 -0.04 0.95 0.59 2jzqA15 CYS 19 H -0.21 0.43 -0.75 -0.55 8.50 7.43 2jzqA15 CYS 19 HA -0.06 0.08 0.66 -0.75 4.58 4.51 2jzqA15 CYS 19 HB2 -0.25 0.26 0.04 -0.04 2.97 2.97 2jzqA15 CYS 19 HB3 -0.02 -0.22 -0.19 -0.04 2.97 2.49 2jzqA15 GLY 20 H -0.30 0.26 -0.11 -0.55 8.43 7.74 2jzqA15 GLY 20 HA2 -0.35 0.12 0.47 -0.51 4.01 3.75 2jzqA15 GLY 20 HA3 -0.18 0.09 0.51 -0.51 4.01 3.92 2jzqA15 GLU 21 H -0.06 0.58 0.22 -0.55 8.60 8.79 2jzqA15 GLU 21 HA 0.01 0.16 0.78 -0.75 4.29 4.48 2jzqA15 GLU 21 HB2 -0.02 0.02 0.02 -0.04 2.09 2.06 2jzqA15 GLU 21 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 2jzqA15 GLU 21 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 2jzqA15 GLU 21 HG3 0.00 0.07 0.10 -0.04 2.34 2.47 2jzqA15 ARG 22 H -0.01 0.31 -0.04 -0.55 8.46 8.16 2jzqA15 ARG 22 HA 0.02 0.08 0.42 -0.75 4.34 4.11 2jzqA15 ARG 22 HB2 0.03 -0.08 0.01 -0.04 1.90 1.82 2jzqA15 ARG 22 HB3 0.03 0.00 0.13 -0.04 1.80 1.92 2jzqA15 ARG 22 HG2 -0.02 0.08 0.24 -0.04 1.67 1.93 2jzqA15 ARG 22 HG3 -0.02 0.11 0.19 -0.04 1.67 1.91 2jzqA15 ARG 22 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 2jzqA15 ARG 22 HD3 -0.01 0.00 0.07 -0.04 3.22 3.24 2jzqA15 GLY 23 H 0.09 -0.06 -0.84 -0.55 8.43 7.07 2jzqA15 GLY 23 HA2 0.16 0.00 0.25 -0.51 4.01 3.91 2jzqA15 GLY 23 HA3 0.11 0.17 0.58 -0.51 4.01 4.36 2jzqA15 PHE 24 H 0.44 0.11 0.01 -0.55 8.34 8.35 2jzqA15 PHE 24 HA 0.17 0.20 0.73 -0.75 4.62 4.97 2jzqA15 PHE 24 HB2 -0.06 0.07 -0.08 -0.04 3.15 3.04 2jzqA15 PHE 24 HB3 0.01 -0.07 -0.15 -0.04 3.06 2.81 2jzqA15 PHE 24 HD2 -0.04 -0.02 -0.18 -0.04 7.28 6.99 2jzqA15 PHE 24 HE2 -0.06 -0.04 -0.13 -0.04 7.38 7.10 2jzqA15 PHE 24 HZ 0.03 -0.04 -0.06 -0.04 7.32 7.21 2jzqA15 PHE 25 H -0.84 0.22 -0.04 -0.55 8.34 7.13 2jzqA15 PHE 25 HA -0.97 0.10 0.50 -0.75 4.62 3.50 2jzqA15 PHE 25 HB2 -0.17 -0.05 -0.08 -0.04 3.15 2.81 2jzqA15 PHE 25 HB3 -0.20 0.15 -0.14 -0.04 3.06 2.82 2jzqA15 PHE 25 HD2 -0.06 -0.11 -0.45 -0.04 7.28 6.62 2jzqA15 PHE 25 HE2 0.01 0.15 -0.17 -0.04 7.38 7.33 2jzqA15 PHE 25 HZ 0.02 0.06 -0.06 -0.04 7.32 7.31 2jzqA15 TYR 26 H -1.92 0.28 -0.05 -0.55 8.29 6.05 2jzqA15 TYR 26 HA -0.33 0.02 0.33 -0.75 4.56 3.82 2jzqA15 TYR 26 HB2 -0.15 0.31 -0.24 -0.04 3.06 2.94 2jzqA15 TYR 26 HB3 -0.09 -0.27 0.03 -0.04 2.98 2.61 2jzqA15 TYR 26 HD2 -0.10 0.08 -0.05 -0.04 7.15 7.04 2jzqA15 TYR 26 HE2 -0.04 -0.08 -0.02 -0.04 6.85 6.67 2jzqA15 THR 27 H 0.20 0.11 -0.15 -0.55 8.28 7.89 2jzqA15 THR 27 HA 0.16 0.19 0.51 -0.75 4.39 4.49 2jzqA15 THR 27 HB 0.02 0.10 0.08 -0.04 4.32 4.47 2jzqA15 THR 27 HG23 0.10 -0.03 -0.52 -0.04 1.22 0.73 2jzqA15 ASP 28 H 0.04 0.11 0.03 -0.55 8.40 8.03 2jzqA15 ASP 28 HA 0.07 0.23 0.77 -0.75 4.63 4.95 2jzqA15 ASP 28 HB2 0.05 0.05 -0.13 -0.04 2.71 2.63 2jzqA15 ASP 28 HB3 0.01 -0.02 0.18 -0.04 2.70 2.83 2jzqA15 PRO 29 HA -0.06 0.07 0.47 -0.51 4.44 4.41 2jzqA15 PRO 29 HB2 -0.02 0.06 0.18 -0.04 2.28 2.46 2jzqA15 PRO 29 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2jzqA15 PRO 29 HG2 -0.01 0.05 0.12 -0.04 2.03 2.15 2jzqA15 PRO 29 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 2jzqA15 PRO 29 HD2 0.02 0.14 0.14 -0.04 3.68 3.94 2jzqA15 PRO 29 HD3 0.07 0.12 0.00 -0.04 3.65 3.81 2jzqA15 THR 30 H -0.05 0.33 0.24 -0.55 8.28 8.25 2jzqA15 THR 30 HA -0.02 0.19 0.91 -0.75 4.39 4.72 2jzqA15 THR 30 HB -0.02 -0.02 0.02 -0.04 4.32 4.27 2jzqA15 THR 30 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.96 2jzqA15 GLY 31 H -0.04 0.08 0.09 -0.55 8.43 8.02 2jzqA15 GLY 31 HA2 -0.03 0.22 0.81 -0.51 4.01 4.50 2jzqA15 GLY 31 HA3 -0.03 -0.06 0.34 -0.51 4.01 3.75 2jzqA15 GLY 32 H -0.03 0.07 0.05 -0.55 8.43 7.98 2jzqA15 GLY 32 HA2 -0.05 0.11 0.32 -0.51 4.01 3.88 2jzqA15 GLY 32 HA3 -0.03 -0.05 0.39 -0.51 4.01 3.81 2jzqA15 GLY 33 H -0.03 0.10 0.07 -0.55 8.43 8.03 2jzqA15 GLY 33 HA2 -0.09 0.04 0.34 -0.51 4.01 3.79 2jzqA15 GLY 33 HA3 -0.03 -0.06 0.33 -0.51 4.01 3.75 2jzqA15 PRO 34 HA -0.07 0.11 0.43 -0.51 4.44 4.40 2jzqA15 PRO 34 HB2 -0.09 -0.39 0.07 -0.04 2.28 1.82 2jzqA15 PRO 34 HB3 -0.15 0.25 0.22 -0.04 2.02 2.30 2jzqA15 PRO 34 HG2 -0.60 -0.07 0.01 -0.04 2.03 1.32 2jzqA15 PRO 34 HG3 -0.67 0.09 0.04 -0.04 2.03 1.45 2jzqA15 PRO 34 HD2 -0.32 -0.11 0.16 -0.04 3.68 3.37 2jzqA15 PRO 34 HD3 -0.29 0.40 0.11 -0.04 3.65 3.83 2jzqA15 ARG 35 H -0.05 0.01 -0.58 -0.55 8.46 7.29 2jzqA15 ARG 35 HA -0.02 0.24 0.61 -0.75 4.34 4.42 2jzqA15 ARG 35 HB2 -0.01 0.18 -0.09 -0.04 1.90 1.93 2jzqA15 ARG 35 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.69 2jzqA15 ARG 35 HG2 -0.25 0.04 0.09 -0.04 1.67 1.50 2jzqA15 ARG 35 HG3 -0.06 -0.27 0.06 -0.04 1.67 1.36 2jzqA15 ARG 35 HD2 0.03 -0.00 0.04 -0.04 3.22 3.25 2jzqA15 ARG 35 HD3 0.01 0.09 0.09 -0.04 3.22 3.37 2jzqA15 ARG 36 H -0.03 0.51 -0.14 -0.55 8.46 8.26 2jzqA15 ARG 36 HA -0.01 -0.11 0.29 -0.75 4.34 3.75 2jzqA15 ARG 36 HB2 -0.06 0.05 0.02 -0.04 1.90 1.87 2jzqA15 ARG 36 HB3 -0.03 0.08 0.10 -0.04 1.80 1.90 2jzqA15 ARG 36 HG2 -0.02 -0.15 -0.08 -0.04 1.67 1.37 2jzqA15 ARG 36 HG3 -0.04 0.08 -0.09 -0.04 1.67 1.59 2jzqA15 ARG 36 HD2 -0.03 0.03 -0.00 -0.04 3.22 3.18 2jzqA15 ARG 36 HD3 -0.02 0.11 0.03 -0.04 3.22 3.29 2jzqA15 GLY 37 H -0.03 0.04 -0.89 -0.55 8.43 7.01 2jzqA15 GLY 37 HA2 0.01 0.06 0.28 -0.51 4.01 3.85 2jzqA15 GLY 37 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 2jzqA15 ILE 38 H -0.14 0.86 -0.16 -0.55 8.25 8.26 2jzqA15 ILE 38 HA -0.05 0.10 0.73 -0.75 4.18 4.21 2jzqA15 ILE 38 HB -0.23 -0.11 0.02 -0.04 1.89 1.53 2jzqA15 ILE 38 HG12 -2.99 0.08 -0.02 -0.04 1.49 -1.48 2jzqA15 ILE 38 HG13 -0.61 -0.06 0.06 -0.04 1.21 0.56 2jzqA15 ILE 38 HG23 -0.28 0.01 -0.08 -0.04 0.93 0.55 2jzqA15 ILE 38 HD13 -0.41 -0.00 0.01 -0.04 0.88 0.44 2jzqA15 VAL 39 H -0.01 0.24 -0.06 -0.55 8.24 7.86 2jzqA15 VAL 39 HA 0.10 -0.00 0.33 -0.75 4.13 3.80 2jzqA15 VAL 39 HB 0.03 -0.11 -0.12 -0.04 2.12 1.88 2jzqA15 VAL 39 HG13 0.07 0.01 -0.10 -0.04 0.97 0.91 2jzqA15 VAL 39 HG23 0.16 0.01 0.01 -0.04 0.95 1.08 2jzqA15 GLU 40 H 0.01 0.58 -0.22 -0.55 8.60 8.43 2jzqA15 GLU 40 HA 0.07 0.10 0.71 -0.75 4.29 4.41 2jzqA15 GLU 40 HB2 -0.15 -0.12 0.04 -0.04 2.09 1.82 2jzqA15 GLU 40 HB3 -0.08 0.17 -0.08 -0.04 1.99 1.96 2jzqA15 GLU 40 HG2 -0.17 0.04 -0.17 -0.04 2.34 1.99 2jzqA15 GLU 40 HG3 -0.72 -0.00 0.16 -0.04 2.34 1.73 2jzqA15 GLN 41 H 0.04 0.24 -0.49 -0.55 8.47 7.71 2jzqA15 GLN 41 HA 0.05 0.09 0.72 -0.75 4.36 4.47 2jzqA15 GLN 41 HB2 0.04 0.11 0.23 -0.04 2.15 2.48 2jzqA15 GLN 41 HB3 0.05 -0.10 0.45 -0.04 2.02 2.38 2jzqA15 GLN 41 HG2 0.03 -0.03 -0.18 -0.04 2.40 2.19 2jzqA15 GLN 41 HG3 0.03 -0.08 0.05 -0.04 2.39 2.34 2jzqA15 GLN 41 HE21 0.05 -0.10 0.03 -0.04 6.97 6.91 2jzqA15 GLN 41 HE22 0.06 -0.05 0.05 -0.04 7.69 7.71 2jzqA15 CYS 42 H 0.05 0.20 0.12 -0.55 8.50 8.33 2jzqA15 CYS 42 HA 0.01 -0.08 0.16 -0.75 4.58 3.91 2jzqA15 CYS 42 HB2 0.05 0.02 -0.02 -0.04 2.97 2.99 2jzqA15 CYS 42 HB3 0.07 -0.12 0.02 -0.04 2.97 2.90 2jzqA15 CYS 43 H 0.12 0.02 -0.64 -0.55 8.50 7.45 2jzqA15 CYS 43 HA 0.08 -0.06 0.07 -0.75 4.58 3.92 2jzqA15 CYS 43 HB2 0.10 -0.11 0.17 -0.04 2.97 3.09 2jzqA15 CYS 43 HB3 0.16 0.06 0.08 -0.04 2.97 3.23 2jzqA15 HIS 44 H 0.39 0.09 -0.35 -0.55 8.41 7.99 2jzqA15 HIS 44 HA 0.13 0.02 0.62 -0.75 4.63 4.65 2jzqA15 HIS 44 HB2 0.05 0.26 0.27 -0.04 3.26 3.80 2jzqA15 HIS 44 HB3 0.06 -0.10 0.10 -0.04 3.20 3.21 2jzqA15 HIS 44 HD2 0.03 -0.02 0.04 -0.04 6.97 6.98 2jzqA15 HIS 44 HE1 0.02 -0.09 0.02 -0.04 7.75 7.66 2jzqA15 SER 45 H 0.13 0.63 0.05 -0.55 8.46 8.72 2jzqA15 SER 45 HA 0.01 0.15 0.82 -0.75 4.49 4.71 2jzqA15 SER 45 HB2 0.04 -0.02 0.03 -0.04 3.95 3.97 2jzqA15 SER 45 HB3 0.00 -0.04 0.15 -0.04 3.93 4.00 2jzqA15 ILE 46 H -0.09 0.15 0.08 -0.55 8.25 7.84 2jzqA15 ILE 46 HA -0.17 0.25 0.66 -0.75 4.18 4.16 2jzqA15 ILE 46 HB -0.15 -0.11 -0.21 -0.04 1.89 1.38 2jzqA15 ILE 46 HG12 -0.19 -0.16 -0.59 -0.04 1.49 0.51 2jzqA15 ILE 46 HG13 -0.71 0.36 -0.52 -0.04 1.21 0.30 2jzqA15 ILE 46 HG23 -0.07 -0.02 -0.03 -0.04 0.93 0.76 2jzqA15 ILE 46 HD13 -0.42 -0.02 -0.36 -0.04 0.88 0.04 2jzqA15 CYS 47 H 0.03 0.34 0.26 -0.55 8.50 8.58 2jzqA15 CYS 47 HA -0.02 0.18 0.69 -0.75 4.58 4.69 2jzqA15 CYS 47 HB2 0.02 -0.02 0.01 -0.04 2.97 2.93 2jzqA15 CYS 47 HB3 -0.05 0.01 0.15 -0.04 2.97 3.04 2jzqA15 SER 48 H -0.29 0.16 0.20 -0.55 8.46 7.98 2jzqA15 SER 48 HA 0.43 0.27 0.74 -0.75 4.49 5.17 2jzqA15 SER 48 HB2 -0.36 -0.02 0.03 -0.04 3.95 3.56 2jzqA15 SER 48 HB3 0.19 -0.03 0.04 -0.04 3.93 4.09 2jzqA15 LEU 49 H -0.12 0.30 0.08 -0.55 8.37 8.08 2jzqA15 LEU 49 HA -0.44 0.06 0.30 -0.75 4.35 3.51 2jzqA15 LEU 49 HB2 -0.08 -0.01 0.11 -0.04 1.64 1.62 2jzqA15 LEU 49 HB3 -0.13 0.10 -0.06 -0.04 1.64 1.51 2jzqA15 LEU 49 HG -0.29 0.05 0.03 -0.04 1.64 1.38 2jzqA15 LEU 49 HD13 -1.31 -0.02 0.00 -0.04 0.93 -0.44 2jzqA15 LEU 49 HD23 -0.03 0.04 -0.01 -0.04 0.89 0.85 2jzqA15 TYR 50 H 0.01 0.04 -0.49 -0.55 8.29 7.30 2jzqA15 TYR 50 HA -0.09 0.15 0.42 -0.75 4.56 4.29 2jzqA15 TYR 50 HB2 -0.05 0.08 0.04 -0.04 3.06 3.09 2jzqA15 TYR 50 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.96 2jzqA15 TYR 50 HD2 -0.03 0.01 -0.25 -0.04 7.15 6.84 2jzqA15 TYR 50 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.78 2jzqA15 GLN 51 H -1.21 0.18 -0.09 -0.55 8.47 6.79 2jzqA15 GLN 51 HA -0.45 0.10 0.43 -0.75 4.36 3.70 2jzqA15 GLN 51 HB2 -1.01 -0.09 0.24 -0.04 2.15 1.25 2jzqA15 GLN 51 HB3 -0.36 -0.04 0.15 -0.04 2.02 1.73 2jzqA15 GLN 51 HG2 -0.11 0.01 0.07 -0.04 2.40 2.33 2jzqA15 GLN 51 HG3 -0.25 0.03 -0.01 -0.04 2.39 2.12 2jzqA15 GLN 51 HE21 -0.17 0.01 0.05 -0.04 6.97 6.81 2jzqA15 GLN 51 HE22 0.07 0.03 0.01 -0.04 7.69 7.76 2jzqA15 LEU 52 H -0.32 0.43 -0.19 -0.55 8.37 7.74 2jzqA15 LEU 52 HA 0.01 0.05 0.42 -0.75 4.35 4.08 2jzqA15 LEU 52 HB2 -0.22 0.06 -0.04 -0.04 1.64 1.40 2jzqA15 LEU 52 HB3 -0.08 -0.00 -0.08 -0.04 1.64 1.44 2jzqA15 LEU 52 HG 0.06 -0.04 -0.13 -0.04 1.64 1.50 2jzqA15 LEU 52 HD13 -0.24 0.02 -0.34 -0.04 0.93 0.32 2jzqA15 LEU 52 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.71 2jzqA15 GLU 53 H -0.20 0.39 -0.44 -0.55 8.60 7.80 2jzqA15 GLU 53 HA -0.08 0.03 0.32 -0.75 4.29 3.81 2jzqA15 GLU 53 HB2 -0.07 0.07 0.17 -0.04 2.09 2.21 2jzqA15 GLU 53 HB3 -0.04 0.08 0.08 -0.04 1.99 2.07 2jzqA15 GLU 53 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 2jzqA15 GLU 53 HG3 -0.05 0.14 0.09 -0.04 2.34 2.48 2jzqA15 ASN 54 H -0.28 0.31 -0.58 -0.55 8.53 7.43 2jzqA15 ASN 54 HA -0.08 0.12 0.60 -0.75 4.76 4.64 2jzqA15 ASN 54 HB2 -0.32 0.13 0.14 -0.04 2.88 2.78 2jzqA15 ASN 54 HB3 -0.21 -0.04 0.05 -0.04 2.79 2.55 2jzqA15 ASN 54 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 2jzqA15 ASN 54 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.64 2jzqA15 TYR 55 H -0.23 0.33 -0.46 -0.55 8.29 7.38 2jzqA15 TYR 55 HA -0.09 0.12 0.66 -0.75 4.56 4.50 2jzqA15 TYR 55 HB2 -0.11 0.11 0.12 -0.04 3.06 3.14 2jzqA15 TYR 55 HB3 -0.17 -0.05 0.16 -0.04 2.98 2.87 2jzqA15 TYR 55 HD2 -0.08 0.03 -0.02 -0.04 7.15 7.03 2jzqA15 TYR 55 HE2 -0.04 -0.06 -0.11 -0.04 6.85 6.59 2jzqA15 CYS 56 H 0.01 0.14 -0.67 -0.55 8.50 7.43 2jzqA15 CYS 56 HA 0.12 -0.09 0.40 -0.75 4.58 4.25 2jzqA15 CYS 56 HB2 0.03 0.12 -0.01 -0.04 2.97 3.06 2jzqA15 CYS 56 HB3 0.07 0.05 -0.04 -0.04 2.97 3.01 2jzqA15 ASN 57 H 0.18 0.14 -0.14 -0.55 8.53 8.17 2jzqA15 ASN 57 HA 0.36 -0.04 0.18 -0.75 4.76 4.50 2jzqA15 ASN 57 HB2 0.13 0.34 0.37 -0.04 2.88 3.68 2jzqA15 ASN 57 HB3 0.09 -0.10 0.13 -0.04 2.79 2.87 2jzqA15 ASN 57 HD21 0.06 0.02 0.09 -0.04 7.03 7.16 2jzqA15 ASN 57 HD22 0.02 -0.09 0.04 -0.04 7.74 7.66