============================================================================= 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 8.454 1.823 -3.928 -99.200 -91.000 HIS 5 0.900 3.960 12.914 -4.182 -99.200 -91.000 TYR 16 0.840 2.902 -7.687 -7.349 -99.200 -91.000 PHE 24 1.000 -3.333 -5.967 -2.048 -99.200 -91.000 PHE 25 1.000 -5.850 -5.696 4.438 -99.200 -91.000 TYR 26 0.840 -6.912 -0.222 -1.904 -99.200 -91.000 HIS 44 0.900 -4.493 13.051 -1.502 -99.200 -91.000 TYR 50 0.840 7.340 3.310 7.070 -99.200 -91.000 TYR 55 0.840 -1.774 1.594 4.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA12 PHE 1 HA 0.00 -0.04 0.18 -0.75 4.62 4.01 2jzqA12 PHE 1 HB2 -0.00 0.01 0.07 -0.04 3.15 3.19 2jzqA12 PHE 1 HB3 0.01 -0.09 -0.03 -0.04 3.06 2.90 2jzqA12 PHE 1 HD2 -0.01 -0.03 0.04 -0.04 7.28 7.24 2jzqA12 PHE 1 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.30 2jzqA12 PHE 1 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 2jzqA12 VAL 2 H -0.59 0.11 0.08 -0.55 8.24 7.29 2jzqA12 VAL 2 HA 0.00 0.18 0.76 -0.75 4.13 4.32 2jzqA12 VAL 2 HB -0.05 -0.13 0.17 -0.04 2.12 2.06 2jzqA12 VAL 2 HG13 -0.03 0.02 -0.21 -0.04 0.97 0.71 2jzqA12 VAL 2 HG23 -0.19 0.01 -0.15 -0.04 0.95 0.58 2jzqA12 ASN 3 H -0.03 0.13 0.13 -0.55 8.53 8.21 2jzqA12 ASN 3 HA -0.01 0.17 0.58 -0.75 4.76 4.74 2jzqA12 ASN 3 HB2 -0.00 0.01 0.16 -0.04 2.88 3.01 2jzqA12 ASN 3 HB3 -0.00 0.03 0.04 -0.04 2.79 2.82 2jzqA12 ASN 3 HD21 0.05 0.06 -0.07 -0.04 7.03 7.02 2jzqA12 ASN 3 HD22 0.05 0.02 0.00 -0.04 7.74 7.76 2jzqA12 GLN 4 H -0.05 0.24 0.38 -0.55 8.47 8.50 2jzqA12 GLN 4 HA 0.02 0.21 0.87 -0.75 4.36 4.71 2jzqA12 GLN 4 HB2 -0.21 0.03 -0.15 -0.04 2.15 1.78 2jzqA12 GLN 4 HB3 -0.19 -0.03 -0.02 -0.04 2.02 1.74 2jzqA12 GLN 4 HG2 0.04 0.03 -0.51 -0.04 2.40 1.92 2jzqA12 GLN 4 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 2jzqA12 GLN 4 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 2jzqA12 GLN 4 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 2jzqA12 HIS 5 H 0.19 0.11 0.10 -0.55 8.41 8.26 2jzqA12 HIS 5 HA 0.01 0.47 0.85 -0.75 4.63 5.21 2jzqA12 HIS 5 HB2 -0.01 -0.19 0.24 -0.04 3.26 3.27 2jzqA12 HIS 5 HB3 -0.01 0.15 0.15 -0.04 3.20 3.44 2jzqA12 HIS 5 HD2 -0.01 -0.16 -0.09 -0.04 6.97 6.66 2jzqA12 HIS 5 HE1 0.01 -0.03 0.09 -0.04 7.75 7.79 2jzqA12 LEU 6 H 0.03 0.15 0.09 -0.55 8.37 8.10 2jzqA12 LEU 6 HA 0.07 0.10 0.53 -0.75 4.35 4.30 2jzqA12 LEU 6 HB2 0.08 0.04 -0.06 -0.04 1.64 1.66 2jzqA12 LEU 6 HB3 0.04 -0.09 -0.25 -0.04 1.64 1.30 2jzqA12 LEU 6 HG 0.07 -0.31 -0.51 -0.04 1.64 0.85 2jzqA12 LEU 6 HD13 0.17 0.03 -0.21 -0.04 0.93 0.89 2jzqA12 LEU 6 HD23 0.13 0.05 -0.13 -0.04 0.89 0.90 2jzqA12 CYS 7 H 0.04 -0.05 -0.12 -0.55 8.50 7.82 2jzqA12 CYS 7 HA 0.05 0.07 0.42 -0.75 4.58 4.37 2jzqA12 CYS 7 HB2 0.03 0.35 -0.36 -0.04 2.97 2.94 2jzqA12 CYS 7 HB3 0.03 -0.09 0.03 -0.04 2.97 2.89 2jzqA12 GLY 8 H 0.10 0.20 0.01 -0.55 8.43 8.20 2jzqA12 GLY 8 HA2 0.25 0.07 0.35 -0.51 4.01 4.18 2jzqA12 GLY 8 HA3 0.14 0.13 0.36 -0.51 4.01 4.14 2jzqA12 SER 9 H 0.06 0.21 0.35 -0.55 8.46 8.54 2jzqA12 SER 9 HA 0.02 0.06 0.39 -0.75 4.49 4.20 2jzqA12 SER 9 HB2 0.02 0.06 0.27 -0.04 3.95 4.27 2jzqA12 SER 9 HB3 0.01 0.03 0.06 -0.04 3.93 3.98 2jzqA12 ASP 10 H 0.02 0.33 -0.02 -0.55 8.40 8.18 2jzqA12 ASP 10 HA 0.01 0.11 0.43 -0.75 4.63 4.43 2jzqA12 ASP 10 HB2 0.05 -0.12 0.11 -0.04 2.71 2.71 2jzqA12 ASP 10 HB3 0.08 0.01 0.02 -0.04 2.70 2.77 2jzqA12 LEU 11 H 0.01 0.09 -1.09 -0.55 8.37 6.83 2jzqA12 LEU 11 HA -0.04 -0.00 0.27 -0.75 4.35 3.83 2jzqA12 LEU 11 HB2 0.03 -0.17 -0.12 -0.04 1.64 1.34 2jzqA12 LEU 11 HB3 -0.10 0.12 -0.08 -0.04 1.64 1.54 2jzqA12 LEU 11 HG -0.05 0.00 -0.09 -0.04 1.64 1.46 2jzqA12 LEU 11 HD13 0.02 -0.03 -0.32 -0.04 0.93 0.56 2jzqA12 LEU 11 HD23 -0.12 0.01 -0.11 -0.04 0.89 0.63 2jzqA12 VAL 12 H -0.08 0.90 -0.06 -0.55 8.24 8.45 2jzqA12 VAL 12 HA -0.36 0.02 0.34 -0.75 4.13 3.37 2jzqA12 VAL 12 HB -0.23 -0.00 -0.01 -0.04 2.12 1.84 2jzqA12 VAL 12 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 2jzqA12 VAL 12 HG23 -0.06 0.05 0.07 -0.04 0.95 0.97 2jzqA12 GLU 13 H -0.08 0.27 -0.61 -0.55 8.60 7.63 2jzqA12 GLU 13 HA 0.00 0.09 0.44 -0.75 4.29 4.06 2jzqA12 GLU 13 HB2 -0.03 0.03 0.17 -0.04 2.09 2.22 2jzqA12 GLU 13 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 2jzqA12 GLU 13 HG2 0.04 0.00 -0.04 -0.04 2.34 2.31 2jzqA12 GLU 13 HG3 -0.04 0.01 0.01 -0.04 2.34 2.28 2jzqA12 ALA 14 H -0.08 0.81 0.09 -0.55 8.40 8.68 2jzqA12 ALA 14 HA -0.42 0.04 0.38 -0.75 4.34 3.59 2jzqA12 ALA 14 HB3 -0.17 -0.01 0.06 -0.04 1.41 1.26 2jzqA12 LEU 15 H -0.17 0.81 -0.17 -0.55 8.37 8.29 2jzqA12 LEU 15 HA -0.15 -0.02 0.32 -0.75 4.35 3.74 2jzqA12 LEU 15 HB2 -0.27 0.25 0.11 -0.04 1.64 1.69 2jzqA12 LEU 15 HB3 -0.39 -0.01 -0.10 -0.04 1.64 1.09 2jzqA12 LEU 15 HG -0.06 -0.13 -0.04 -0.04 1.64 1.37 2jzqA12 LEU 15 HD13 -0.10 0.01 -0.12 -0.04 0.93 0.68 2jzqA12 LEU 15 HD23 0.05 0.05 -0.15 -0.04 0.89 0.80 2jzqA12 TYR 16 H -0.23 0.46 -0.50 -0.55 8.29 7.47 2jzqA12 TYR 16 HA -0.44 -0.12 0.38 -0.75 4.56 3.64 2jzqA12 TYR 16 HB2 -0.37 -0.07 0.16 -0.04 3.06 2.74 2jzqA12 TYR 16 HB3 -0.26 0.02 0.42 -0.04 2.98 3.12 2jzqA12 TYR 16 HD2 -0.16 -0.01 0.03 -0.04 7.15 6.97 2jzqA12 TYR 16 HE2 -0.07 -0.01 0.01 -0.04 6.85 6.74 2jzqA12 LEU 17 H -0.24 0.28 -0.94 -0.55 8.37 6.93 2jzqA12 LEU 17 HA -0.45 0.07 0.63 -0.75 4.35 3.84 2jzqA12 LEU 17 HB2 -0.29 0.12 0.25 -0.04 1.64 1.68 2jzqA12 LEU 17 HB3 -0.29 -0.07 0.08 -0.04 1.64 1.32 2jzqA12 LEU 17 HG -0.20 -0.02 -0.01 -0.04 1.64 1.37 2jzqA12 LEU 17 HD13 -0.23 -0.01 -0.12 -0.04 0.93 0.53 2jzqA12 LEU 17 HD23 -0.21 -0.03 -0.05 -0.04 0.89 0.56 2jzqA12 VAL 18 H -0.23 0.71 0.23 -0.55 8.24 8.40 2jzqA12 VAL 18 HA -0.12 -0.02 0.32 -0.75 4.13 3.55 2jzqA12 VAL 18 HB -0.08 0.03 -0.19 -0.04 2.12 1.84 2jzqA12 VAL 18 HG13 -0.08 -0.06 0.07 -0.04 0.97 0.86 2jzqA12 VAL 18 HG23 -0.15 -0.04 0.02 -0.04 0.95 0.73 2jzqA12 CYS 19 H -0.18 0.41 -0.74 -0.55 8.50 7.44 2jzqA12 CYS 19 HA -0.05 0.11 0.66 -0.75 4.58 4.54 2jzqA12 CYS 19 HB2 -0.09 0.43 0.04 -0.04 2.97 3.30 2jzqA12 CYS 19 HB3 -0.02 -0.12 -0.09 -0.04 2.97 2.69 2jzqA12 GLY 20 H -0.23 0.24 -0.08 -0.55 8.43 7.81 2jzqA12 GLY 20 HA2 -0.32 0.11 0.50 -0.51 4.01 3.79 2jzqA12 GLY 20 HA3 -0.18 0.10 0.46 -0.51 4.01 3.88 2jzqA12 GLU 21 H -0.06 0.75 0.34 -0.55 8.60 9.09 2jzqA12 GLU 21 HA 0.00 0.18 0.88 -0.75 4.29 4.60 2jzqA12 GLU 21 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 2jzqA12 GLU 21 HB3 -0.00 -0.02 0.12 -0.04 1.99 2.05 2jzqA12 GLU 21 HG2 -0.03 0.10 -0.52 -0.04 2.34 1.85 2jzqA12 GLU 21 HG3 -0.03 0.01 -0.07 -0.04 2.34 2.21 2jzqA12 ARG 22 H -0.02 0.35 -0.04 -0.55 8.46 8.21 2jzqA12 ARG 22 HA 0.02 0.09 0.45 -0.75 4.34 4.15 2jzqA12 ARG 22 HB2 0.01 -0.10 -0.03 -0.04 1.90 1.75 2jzqA12 ARG 22 HB3 0.02 0.04 0.11 -0.04 1.80 1.93 2jzqA12 ARG 22 HG2 -0.01 -0.11 0.14 -0.04 1.67 1.65 2jzqA12 ARG 22 HG3 -0.02 0.22 0.26 -0.04 1.67 2.08 2jzqA12 ARG 22 HD2 -0.00 0.03 0.07 -0.04 3.22 3.28 2jzqA12 ARG 22 HD3 0.01 -0.03 0.06 -0.04 3.22 3.22 2jzqA12 GLY 23 H 0.06 -0.05 -0.78 -0.55 8.43 7.12 2jzqA12 GLY 23 HA2 0.14 -0.03 0.24 -0.51 4.01 3.85 2jzqA12 GLY 23 HA3 0.10 0.11 0.39 -0.51 4.01 4.10 2jzqA12 PHE 24 H 0.39 0.03 -0.03 -0.55 8.34 8.18 2jzqA12 PHE 24 HA -0.15 0.01 0.54 -0.75 4.62 4.26 2jzqA12 PHE 24 HB2 -0.22 0.07 0.03 -0.04 3.15 2.98 2jzqA12 PHE 24 HB3 -0.09 -0.04 -0.05 -0.04 3.06 2.84 2jzqA12 PHE 24 HD2 -0.14 -0.00 -0.09 -0.04 7.28 7.01 2jzqA12 PHE 24 HE2 -0.21 -0.03 -0.16 -0.04 7.38 6.94 2jzqA12 PHE 24 HZ -0.08 -0.03 -0.14 -0.04 7.32 7.03 2jzqA12 PHE 25 H -0.95 0.37 0.17 -0.55 8.34 7.38 2jzqA12 PHE 25 HA -1.02 0.07 0.44 -0.75 4.62 3.36 2jzqA12 PHE 25 HB2 -0.19 -0.09 0.01 -0.04 3.15 2.84 2jzqA12 PHE 25 HB3 -0.22 0.16 -0.30 -0.04 3.06 2.66 2jzqA12 PHE 25 HD2 -0.05 -0.04 -0.67 -0.04 7.28 6.48 2jzqA12 PHE 25 HE2 0.05 -0.14 -0.12 -0.04 7.38 7.13 2jzqA12 PHE 25 HZ 0.05 0.03 -0.08 -0.04 7.32 7.28 2jzqA12 TYR 26 H 0.15 0.21 0.06 -0.55 8.29 8.16 2jzqA12 TYR 26 HA 0.06 0.15 0.95 -0.75 4.56 4.96 2jzqA12 TYR 26 HB2 -0.02 -0.04 -0.01 -0.04 3.06 2.96 2jzqA12 TYR 26 HB3 0.03 0.04 0.05 -0.04 2.98 3.06 2jzqA12 TYR 26 HD2 0.05 0.01 0.05 -0.04 7.15 7.22 2jzqA12 TYR 26 HE2 -0.00 -0.07 -0.01 -0.04 6.85 6.72 2jzqA12 THR 27 H 0.47 0.13 0.05 -0.55 8.28 8.38 2jzqA12 THR 27 HA 0.09 0.12 0.48 -0.75 4.39 4.32 2jzqA12 THR 27 HB 0.29 0.10 0.05 -0.04 4.32 4.71 2jzqA12 THR 27 HG23 0.27 -0.01 0.03 -0.04 1.22 1.47 2jzqA12 ASP 28 H 0.01 0.12 0.10 -0.55 8.40 8.08 2jzqA12 ASP 28 HA -0.01 0.05 0.30 -0.75 4.63 4.20 2jzqA12 ASP 28 HB2 -0.00 -0.02 -0.34 -0.04 2.71 2.31 2jzqA12 ASP 28 HB3 -0.02 -0.06 0.11 -0.04 2.70 2.68 2jzqA12 PRO 29 HA -0.13 0.11 0.38 -0.51 4.44 4.29 2jzqA12 PRO 29 HB2 -0.02 0.00 0.17 -0.04 2.28 2.39 2jzqA12 PRO 29 HB3 -0.01 0.08 0.03 -0.04 2.02 2.08 2jzqA12 PRO 29 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.04 2jzqA12 PRO 29 HG3 -0.00 0.10 0.05 -0.04 2.03 2.13 2jzqA12 PRO 29 HD2 -0.02 0.04 0.04 -0.04 3.68 3.69 2jzqA12 PRO 29 HD3 -0.00 0.01 -0.22 -0.04 3.65 3.39 2jzqA12 THR 30 H -0.08 0.36 0.08 -0.55 8.28 8.10 2jzqA12 THR 30 HA -0.03 0.16 0.71 -0.75 4.39 4.47 2jzqA12 THR 30 HB -0.03 -0.05 0.04 -0.04 4.32 4.24 2jzqA12 THR 30 HG23 -0.02 0.05 -0.02 -0.04 1.22 1.19 2jzqA12 GLY 31 H -0.04 0.07 0.12 -0.55 8.43 8.03 2jzqA12 GLY 31 HA2 -0.03 0.13 0.43 -0.51 4.01 4.03 2jzqA12 GLY 31 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.77 2jzqA12 GLY 32 H -0.02 0.11 0.15 -0.55 8.43 8.12 2jzqA12 GLY 32 HA2 -0.04 0.17 0.54 -0.51 4.01 4.16 2jzqA12 GLY 32 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 2jzqA12 GLY 33 H -0.02 0.01 -0.17 -0.55 8.43 7.71 2jzqA12 GLY 33 HA2 -0.03 0.17 0.75 -0.51 4.01 4.40 2jzqA12 GLY 33 HA3 0.00 0.04 0.27 -0.51 4.01 3.81 2jzqA12 PRO 34 HA -0.02 0.10 0.49 -0.51 4.44 4.49 2jzqA12 PRO 34 HB2 -0.04 0.15 0.15 -0.04 2.28 2.49 2jzqA12 PRO 34 HB3 -0.04 -0.20 0.15 -0.04 2.02 1.89 2jzqA12 PRO 34 HG2 -0.16 0.15 0.12 -0.04 2.03 2.09 2jzqA12 PRO 34 HG3 -0.11 -0.05 0.09 -0.04 2.03 1.92 2jzqA12 PRO 34 HD2 -0.13 0.15 -0.27 -0.04 3.68 3.38 2jzqA12 PRO 34 HD3 -0.08 0.04 -1.12 -0.04 3.65 2.45 2jzqA12 ARG 35 H -0.07 0.24 -0.17 -0.55 8.46 7.91 2jzqA12 ARG 35 HA 0.03 0.25 0.75 -0.75 4.34 4.61 2jzqA12 ARG 35 HB2 0.02 -0.12 0.12 -0.04 1.90 1.88 2jzqA12 ARG 35 HB3 0.06 0.03 0.12 -0.04 1.80 1.97 2jzqA12 ARG 35 HG2 0.08 -0.09 -0.25 -0.04 1.67 1.37 2jzqA12 ARG 35 HG3 -0.05 -0.08 -0.25 -0.04 1.67 1.25 2jzqA12 ARG 35 HD2 0.05 -0.15 0.01 -0.04 3.22 3.08 2jzqA12 ARG 35 HD3 -0.26 0.24 -0.13 -0.04 3.22 3.03 2jzqA12 ARG 36 H -0.01 0.42 -0.98 -0.55 8.46 7.34 2jzqA12 ARG 36 HA -0.00 -0.09 0.17 -0.75 4.34 3.66 2jzqA12 ARG 36 HB2 -0.05 0.01 0.02 -0.04 1.90 1.84 2jzqA12 ARG 36 HB3 -0.02 0.39 0.04 -0.04 1.80 2.18 2jzqA12 ARG 36 HG2 -0.02 -0.01 -0.46 -0.04 1.67 1.13 2jzqA12 ARG 36 HG3 -0.04 0.06 -0.08 -0.04 1.67 1.57 2jzqA12 ARG 36 HD2 -0.00 0.14 -0.09 -0.04 3.22 3.23 2jzqA12 ARG 36 HD3 0.02 -0.19 -0.16 -0.04 3.22 2.85 2jzqA12 GLY 37 H 0.03 0.08 -0.90 -0.55 8.43 7.09 2jzqA12 GLY 37 HA2 0.06 0.07 0.30 -0.51 4.01 3.93 2jzqA12 GLY 37 HA3 0.14 0.07 0.27 -0.51 4.01 3.98 2jzqA12 ILE 38 H -0.13 0.62 -0.10 -0.55 8.25 8.10 2jzqA12 ILE 38 HA -0.11 0.10 0.69 -0.75 4.18 4.11 2jzqA12 ILE 38 HB -0.23 -0.05 0.03 -0.04 1.89 1.60 2jzqA12 ILE 38 HG12 -3.65 0.07 0.01 -0.04 1.49 -2.11 2jzqA12 ILE 38 HG13 -0.91 -0.10 0.05 -0.04 1.21 0.21 2jzqA12 ILE 38 HG23 -0.35 -0.00 -0.06 -0.04 0.93 0.48 2jzqA12 ILE 38 HD13 -0.24 -0.00 0.10 -0.04 0.88 0.69 2jzqA12 VAL 39 H -0.04 0.35 -0.05 -0.55 8.24 7.95 2jzqA12 VAL 39 HA 0.07 -0.07 0.33 -0.75 4.13 3.70 2jzqA12 VAL 39 HB 0.01 -0.12 -0.26 -0.04 2.12 1.70 2jzqA12 VAL 39 HG13 0.06 0.06 -0.00 -0.04 0.97 1.04 2jzqA12 VAL 39 HG23 0.06 0.02 0.00 -0.04 0.95 0.99 2jzqA12 GLU 40 H 0.01 0.50 -0.30 -0.55 8.60 8.27 2jzqA12 GLU 40 HA 0.06 0.13 0.70 -0.75 4.29 4.43 2jzqA12 GLU 40 HB2 -0.07 -0.12 0.07 -0.04 2.09 1.92 2jzqA12 GLU 40 HB3 -0.17 0.02 -0.14 -0.04 1.99 1.66 2jzqA12 GLU 40 HG2 -0.87 0.04 0.06 -0.04 2.34 1.52 2jzqA12 GLU 40 HG3 -0.15 -0.06 -0.03 -0.04 2.34 2.06 2jzqA12 GLN 41 H 0.02 0.26 -0.36 -0.55 8.47 7.85 2jzqA12 GLN 41 HA 0.03 0.00 0.50 -0.75 4.36 4.13 2jzqA12 GLN 41 HB2 0.03 0.06 0.20 -0.04 2.15 2.41 2jzqA12 GLN 41 HB3 0.03 -0.04 0.35 -0.04 2.02 2.32 2jzqA12 GLN 41 HG2 0.03 -0.09 -0.04 -0.04 2.40 2.26 2jzqA12 GLN 41 HG3 0.00 -0.01 -0.45 -0.04 2.39 1.89 2jzqA12 GLN 41 HE21 0.05 -0.04 0.07 -0.04 6.97 7.01 2jzqA12 GLN 41 HE22 0.04 -0.04 0.05 -0.04 7.69 7.70 2jzqA12 CYS 42 H 0.02 0.17 0.02 -0.55 8.50 8.16 2jzqA12 CYS 42 HA -0.03 -0.06 0.18 -0.75 4.58 3.92 2jzqA12 CYS 42 HB2 0.01 0.07 -0.09 -0.04 2.97 2.93 2jzqA12 CYS 42 HB3 0.03 -0.15 -0.18 -0.04 2.97 2.63 2jzqA12 CYS 43 H 0.08 -0.05 -0.58 -0.55 8.50 7.41 2jzqA12 CYS 43 HA 0.04 0.10 0.38 -0.75 4.58 4.34 2jzqA12 CYS 43 HB2 0.08 -0.23 0.20 -0.04 2.97 2.98 2jzqA12 CYS 43 HB3 0.20 0.08 0.12 -0.04 2.97 3.32 2jzqA12 HIS 44 H 0.34 0.17 -0.41 -0.55 8.41 7.96 2jzqA12 HIS 44 HA 0.08 0.02 0.76 -0.75 4.63 4.73 2jzqA12 HIS 44 HB2 0.01 0.08 0.34 -0.04 3.26 3.65 2jzqA12 HIS 44 HB3 0.03 -0.13 0.10 -0.04 3.20 3.16 2jzqA12 HIS 44 HD2 0.02 -0.04 0.03 -0.04 6.97 6.93 2jzqA12 HIS 44 HE1 0.01 -0.06 -0.00 -0.04 7.75 7.65 2jzqA12 SER 45 H 0.10 0.14 0.25 -0.55 8.46 8.41 2jzqA12 SER 45 HA -0.07 0.07 0.60 -0.75 4.49 4.33 2jzqA12 SER 45 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 2jzqA12 SER 45 HB3 -0.01 -0.03 0.15 -0.04 3.93 4.00 2jzqA12 ILE 46 H -0.09 0.10 0.11 -0.55 8.25 7.83 2jzqA12 ILE 46 HA -0.17 0.30 0.81 -0.75 4.18 4.36 2jzqA12 ILE 46 HB -0.11 -0.09 -0.08 -0.04 1.89 1.57 2jzqA12 ILE 46 HG12 -0.10 -0.14 -0.56 -0.04 1.49 0.66 2jzqA12 ILE 46 HG13 -0.61 0.32 -0.53 -0.04 1.21 0.35 2jzqA12 ILE 46 HG23 -0.04 -0.05 0.05 -0.04 0.93 0.85 2jzqA12 ILE 46 HD13 -0.38 0.02 -0.30 -0.04 0.88 0.18 2jzqA12 CYS 47 H -0.02 0.30 0.25 -0.55 8.50 8.49 2jzqA12 CYS 47 HA -0.03 0.20 0.75 -0.75 4.58 4.75 2jzqA12 CYS 47 HB2 -0.03 -0.03 0.04 -0.04 2.97 2.91 2jzqA12 CYS 47 HB3 -0.04 0.04 0.15 -0.04 2.97 3.08 2jzqA12 SER 48 H -0.28 0.18 0.18 -0.55 8.46 8.00 2jzqA12 SER 48 HA 0.09 0.25 0.67 -0.75 4.49 4.75 2jzqA12 SER 48 HB2 0.07 -0.15 -0.03 -0.04 3.95 3.79 2jzqA12 SER 48 HB3 0.15 0.16 0.01 -0.04 3.93 4.21 2jzqA12 LEU 49 H 0.11 0.32 0.11 -0.55 8.37 8.36 2jzqA12 LEU 49 HA -0.10 0.05 0.33 -0.75 4.35 3.87 2jzqA12 LEU 49 HB2 0.03 0.03 0.12 -0.04 1.64 1.78 2jzqA12 LEU 49 HB3 -0.04 0.09 -0.03 -0.04 1.64 1.62 2jzqA12 LEU 49 HG -0.23 0.04 0.07 -0.04 1.64 1.49 2jzqA12 LEU 49 HD13 -0.48 -0.03 0.05 -0.04 0.93 0.43 2jzqA12 LEU 49 HD23 -0.13 0.04 0.04 -0.04 0.89 0.79 2jzqA12 TYR 50 H 0.07 0.07 -0.53 -0.55 8.29 7.35 2jzqA12 TYR 50 HA -0.02 0.13 0.42 -0.75 4.56 4.34 2jzqA12 TYR 50 HB2 -0.01 0.07 0.05 -0.04 3.06 3.14 2jzqA12 TYR 50 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 2jzqA12 TYR 50 HD2 0.00 0.02 -0.32 -0.04 7.15 6.81 2jzqA12 TYR 50 HE2 0.01 0.04 -0.06 -0.04 6.85 6.79 2jzqA12 GLN 51 H -0.99 0.48 -0.05 -0.55 8.47 7.36 2jzqA12 GLN 51 HA -0.14 0.15 0.55 -0.75 4.36 4.17 2jzqA12 GLN 51 HB2 -0.21 0.06 0.12 -0.04 2.15 2.08 2jzqA12 GLN 51 HB3 -0.88 -0.10 0.21 -0.04 2.02 1.21 2jzqA12 GLN 51 HG2 -0.04 -0.08 -0.06 -0.04 2.40 2.17 2jzqA12 GLN 51 HG3 0.15 0.01 -0.28 -0.04 2.39 2.24 2jzqA12 GLN 51 HE21 0.16 -0.09 -0.01 -0.04 6.97 6.99 2jzqA12 GLN 51 HE22 0.11 0.13 0.05 -0.04 7.69 7.94 2jzqA12 LEU 52 H -0.14 0.29 -0.41 -0.55 8.37 7.57 2jzqA12 LEU 52 HA 0.31 0.09 0.61 -0.75 4.35 4.60 2jzqA12 LEU 52 HB2 -0.06 0.05 0.08 -0.04 1.64 1.67 2jzqA12 LEU 52 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 2jzqA12 LEU 52 HG -0.02 -0.04 -0.14 -0.04 1.64 1.40 2jzqA12 LEU 52 HD13 0.11 0.00 -0.03 -0.04 0.93 0.97 2jzqA12 LEU 52 HD23 0.07 0.06 -0.26 -0.04 0.89 0.72 2jzqA12 GLU 53 H -0.05 0.49 -0.10 -0.55 8.60 8.39 2jzqA12 GLU 53 HA -0.03 0.04 0.30 -0.75 4.29 3.85 2jzqA12 GLU 53 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 2jzqA12 GLU 53 HB3 0.02 0.18 0.18 -0.04 1.99 2.33 2jzqA12 GLU 53 HG2 -0.00 0.03 -0.24 -0.04 2.34 2.08 2jzqA12 GLU 53 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 2jzqA12 ASN 54 H -0.13 0.06 -1.01 -0.55 8.53 6.91 2jzqA12 ASN 54 HA -0.06 0.18 0.62 -0.75 4.76 4.75 2jzqA12 ASN 54 HB2 -0.25 0.05 0.06 -0.04 2.88 2.70 2jzqA12 ASN 54 HB3 -0.28 -0.04 -0.03 -0.04 2.79 2.40 2jzqA12 ASN 54 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.94 2jzqA12 ASN 54 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 2jzqA12 TYR 55 H -0.13 0.09 -0.21 -0.55 8.29 7.48 2jzqA12 TYR 55 HA -0.06 0.03 0.55 -0.75 4.56 4.32 2jzqA12 TYR 55 HB2 -0.09 -0.02 0.22 -0.04 3.06 3.13 2jzqA12 TYR 55 HB3 -0.11 -0.07 0.17 -0.04 2.98 2.93 2jzqA12 TYR 55 HD2 -0.01 -0.04 -0.05 -0.04 7.15 7.02 2jzqA12 TYR 55 HE2 0.01 -0.05 -0.07 -0.04 6.85 6.69 2jzqA12 CYS 56 H -0.08 0.13 -0.87 -0.55 8.50 7.13 2jzqA12 CYS 56 HA -0.31 -0.11 0.58 -0.75 4.58 3.98 2jzqA12 CYS 56 HB2 -0.04 0.20 -0.05 -0.04 2.97 3.04 2jzqA12 CYS 56 HB3 -0.01 -0.03 -0.03 -0.04 2.97 2.86 2jzqA12 ASN 57 H 0.03 0.11 -0.12 -0.55 8.53 8.01 2jzqA12 ASN 57 HA 0.46 0.01 0.12 -0.75 4.76 4.59 2jzqA12 ASN 57 HB2 0.12 -0.11 0.12 -0.04 2.88 2.97 2jzqA12 ASN 57 HB3 0.12 0.53 0.24 -0.04 2.79 3.65 2jzqA12 ASN 57 HD21 0.05 -0.02 0.07 -0.04 7.03 7.10 2jzqA12 ASN 57 HD22 0.04 -0.08 0.04 -0.04 7.74 7.70