============================================================================= 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 8.038 2.619 -2.020 -99.200 -91.000 HIS 5 0.900 3.647 12.782 -3.840 -99.200 -91.000 TYR 16 0.840 2.899 -7.689 -7.325 -99.200 -91.000 PHE 24 1.000 -3.580 -5.766 -1.906 -99.200 -91.000 PHE 25 1.000 -6.034 -5.689 4.479 -99.200 -91.000 TYR 26 0.840 -6.978 -0.190 -1.942 -99.200 -91.000 HIS 44 0.900 -4.456 12.761 -1.802 -99.200 -91.000 TYR 50 0.840 6.716 3.620 7.538 -99.200 -91.000 TYR 55 0.840 -1.740 1.502 4.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA7 PHE 1 HA 0.01 -0.01 0.14 -0.75 4.62 4.00 2jzqA7 PHE 1 HB2 0.01 -0.04 0.13 -0.04 3.15 3.21 2jzqA7 PHE 1 HB3 0.01 0.02 0.08 -0.04 3.06 3.12 2jzqA7 PHE 1 HD2 0.01 0.00 -0.11 -0.04 7.28 7.14 2jzqA7 PHE 1 HE2 0.03 -0.19 0.07 -0.04 7.38 7.24 2jzqA7 PHE 1 HZ 0.04 -0.02 0.00 -0.04 7.32 7.31 2jzqA7 VAL 2 H -0.59 0.14 0.12 -0.55 8.24 7.36 2jzqA7 VAL 2 HA -0.13 0.17 0.66 -0.75 4.13 4.08 2jzqA7 VAL 2 HB -0.12 -0.13 0.12 -0.04 2.12 1.95 2jzqA7 VAL 2 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 2jzqA7 VAL 2 HG23 -0.12 0.00 -0.17 -0.04 0.95 0.62 2jzqA7 ASN 3 H -0.17 0.16 0.08 -0.55 8.53 8.05 2jzqA7 ASN 3 HA -0.28 0.10 0.54 -0.75 4.76 4.37 2jzqA7 ASN 3 HB2 -0.10 -0.01 0.20 -0.04 2.88 2.93 2jzqA7 ASN 3 HB3 -0.10 0.04 0.08 -0.04 2.79 2.77 2jzqA7 ASN 3 HD21 -0.04 -0.02 -0.05 -0.04 7.03 6.87 2jzqA7 ASN 3 HD22 -0.05 0.03 -0.04 -0.04 7.74 7.64 2jzqA7 GLN 4 H -0.42 0.37 0.30 -0.55 8.47 8.17 2jzqA7 GLN 4 HA -0.06 0.23 0.91 -0.75 4.36 4.69 2jzqA7 GLN 4 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 2jzqA7 GLN 4 HB3 -0.11 -0.03 -0.18 -0.04 2.02 1.66 2jzqA7 GLN 4 HG2 -0.41 0.08 0.08 -0.04 2.40 2.11 2jzqA7 GLN 4 HG3 -0.01 0.03 -0.28 -0.04 2.39 2.09 2jzqA7 GLN 4 HE21 0.34 -0.01 -0.03 -0.04 6.97 7.23 2jzqA7 GLN 4 HE22 0.27 -0.00 0.00 -0.04 7.69 7.92 2jzqA7 HIS 5 H 0.15 0.08 0.14 -0.55 8.41 8.23 2jzqA7 HIS 5 HA 0.01 0.49 0.94 -0.75 4.63 5.31 2jzqA7 HIS 5 HB2 -0.01 -0.21 0.23 -0.04 3.26 3.23 2jzqA7 HIS 5 HB3 -0.01 0.16 0.08 -0.04 3.20 3.38 2jzqA7 HIS 5 HD2 -0.02 -0.15 -0.03 -0.04 6.97 6.73 2jzqA7 HIS 5 HE1 0.02 0.08 0.19 -0.04 7.75 8.00 2jzqA7 LEU 6 H 0.05 0.23 0.16 -0.55 8.37 8.25 2jzqA7 LEU 6 HA 0.07 0.07 0.82 -0.75 4.35 4.56 2jzqA7 LEU 6 HB2 0.13 0.04 -0.06 -0.04 1.64 1.72 2jzqA7 LEU 6 HB3 0.09 -0.07 -0.27 -0.04 1.64 1.34 2jzqA7 LEU 6 HG 0.08 -0.21 -0.45 -0.04 1.64 1.01 2jzqA7 LEU 6 HD13 0.12 -0.00 -0.22 -0.04 0.93 0.79 2jzqA7 LEU 6 HD23 0.27 0.01 -0.05 -0.04 0.89 1.08 2jzqA7 CYS 7 H 0.04 0.06 0.08 -0.55 8.50 8.13 2jzqA7 CYS 7 HA 0.06 0.29 0.80 -0.75 4.58 4.97 2jzqA7 CYS 7 HB2 0.02 -0.08 0.07 -0.04 2.97 2.94 2jzqA7 CYS 7 HB3 0.02 -0.03 0.13 -0.04 2.97 3.05 2jzqA7 GLY 8 H 0.09 0.27 0.12 -0.55 8.43 8.36 2jzqA7 GLY 8 HA2 0.22 0.05 0.30 -0.51 4.01 4.07 2jzqA7 GLY 8 HA3 0.18 0.13 0.33 -0.51 4.01 4.13 2jzqA7 SER 9 H 0.05 0.06 -0.41 -0.55 8.46 7.61 2jzqA7 SER 9 HA 0.01 0.11 0.43 -0.75 4.49 4.29 2jzqA7 SER 9 HB2 0.01 -0.08 0.14 -0.04 3.95 3.98 2jzqA7 SER 9 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 2jzqA7 ASP 10 H 0.01 0.09 0.07 -0.55 8.40 8.02 2jzqA7 ASP 10 HA -0.01 0.08 0.45 -0.75 4.63 4.39 2jzqA7 ASP 10 HB2 0.04 -0.14 0.19 -0.04 2.71 2.76 2jzqA7 ASP 10 HB3 0.06 0.03 0.10 -0.04 2.70 2.85 2jzqA7 LEU 11 H -0.00 0.67 -0.81 -0.55 8.37 7.68 2jzqA7 LEU 11 HA -0.03 0.01 0.26 -0.75 4.35 3.83 2jzqA7 LEU 11 HB2 0.02 0.02 -0.69 -0.04 1.64 0.94 2jzqA7 LEU 11 HB3 -0.14 0.06 -0.19 -0.04 1.64 1.33 2jzqA7 LEU 11 HG -0.02 -0.03 -0.18 -0.04 1.64 1.37 2jzqA7 LEU 11 HD13 0.05 -0.05 -0.59 -0.04 0.93 0.30 2jzqA7 LEU 11 HD23 -0.05 -0.02 -0.20 -0.04 0.89 0.58 2jzqA7 VAL 12 H -0.14 0.69 -0.03 -0.55 8.24 8.22 2jzqA7 VAL 12 HA -0.60 0.03 0.36 -0.75 4.13 3.16 2jzqA7 VAL 12 HB -0.23 -0.02 0.01 -0.04 2.12 1.83 2jzqA7 VAL 12 HG13 -0.18 -0.00 0.01 -0.04 0.97 0.75 2jzqA7 VAL 12 HG23 -0.08 0.08 0.19 -0.04 0.95 1.10 2jzqA7 GLU 13 H -0.11 0.26 -0.56 -0.55 8.60 7.64 2jzqA7 GLU 13 HA -0.06 0.09 0.44 -0.75 4.29 4.00 2jzqA7 GLU 13 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 2jzqA7 GLU 13 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 2jzqA7 GLU 13 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.25 2jzqA7 GLU 13 HG3 -0.08 0.01 0.02 -0.04 2.34 2.25 2jzqA7 ALA 14 H -0.06 0.74 0.03 -0.55 8.40 8.55 2jzqA7 ALA 14 HA -0.21 0.04 0.38 -0.75 4.34 3.79 2jzqA7 ALA 14 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 2jzqA7 LEU 15 H -0.20 0.79 -0.23 -0.55 8.37 8.18 2jzqA7 LEU 15 HA -0.20 0.03 0.36 -0.75 4.35 3.78 2jzqA7 LEU 15 HB2 -0.48 0.23 0.12 -0.04 1.64 1.47 2jzqA7 LEU 15 HB3 -0.76 -0.04 -0.10 -0.04 1.64 0.70 2jzqA7 LEU 15 HG -0.12 -0.12 -0.02 -0.04 1.64 1.34 2jzqA7 LEU 15 HD13 -0.24 -0.02 -0.12 -0.04 0.93 0.51 2jzqA7 LEU 15 HD23 -0.04 0.02 -0.10 -0.04 0.89 0.74 2jzqA7 TYR 16 H -0.21 0.48 -0.44 -0.55 8.29 7.58 2jzqA7 TYR 16 HA -0.26 -0.12 0.38 -0.75 4.56 3.81 2jzqA7 TYR 16 HB2 -0.25 -0.08 0.15 -0.04 3.06 2.85 2jzqA7 TYR 16 HB3 -0.20 0.01 0.42 -0.04 2.98 3.17 2jzqA7 TYR 16 HD2 -0.08 0.03 -0.04 -0.04 7.15 7.02 2jzqA7 TYR 16 HE2 -0.03 -0.02 -0.00 -0.04 6.85 6.76 2jzqA7 LEU 17 H -0.14 0.27 -0.98 -0.55 8.37 6.98 2jzqA7 LEU 17 HA -0.31 0.07 0.62 -0.75 4.35 3.97 2jzqA7 LEU 17 HB2 -0.14 0.14 0.22 -0.04 1.64 1.82 2jzqA7 LEU 17 HB3 -0.19 -0.04 0.07 -0.04 1.64 1.43 2jzqA7 LEU 17 HG -0.09 -0.02 -0.01 -0.04 1.64 1.48 2jzqA7 LEU 17 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.79 2jzqA7 LEU 17 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 2jzqA7 VAL 18 H -0.20 0.65 0.19 -0.55 8.24 8.33 2jzqA7 VAL 18 HA -0.13 -0.03 0.31 -0.75 4.13 3.54 2jzqA7 VAL 18 HB -0.10 0.07 -0.19 -0.04 2.12 1.85 2jzqA7 VAL 18 HG13 -0.11 0.02 -0.02 -0.04 0.97 0.81 2jzqA7 VAL 18 HG23 -0.18 -0.03 0.03 -0.04 0.95 0.73 2jzqA7 CYS 19 H -0.17 0.44 -0.71 -0.55 8.50 7.51 2jzqA7 CYS 19 HA -0.06 0.10 0.67 -0.75 4.58 4.54 2jzqA7 CYS 19 HB2 -0.09 0.43 0.04 -0.04 2.97 3.31 2jzqA7 CYS 19 HB3 -0.02 -0.12 -0.09 -0.04 2.97 2.70 2jzqA7 GLY 20 H -0.25 0.24 -0.07 -0.55 8.43 7.81 2jzqA7 GLY 20 HA2 -0.38 0.10 0.49 -0.51 4.01 3.72 2jzqA7 GLY 20 HA3 -0.19 0.10 0.45 -0.51 4.01 3.86 2jzqA7 GLU 21 H -0.07 0.85 0.28 -0.55 8.60 9.11 2jzqA7 GLU 21 HA -0.01 0.18 0.86 -0.75 4.29 4.56 2jzqA7 GLU 21 HB2 -0.03 0.04 0.05 -0.04 2.09 2.12 2jzqA7 GLU 21 HB3 -0.01 -0.02 0.09 -0.04 1.99 2.01 2jzqA7 GLU 21 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.23 2jzqA7 GLU 21 HG3 -0.03 0.16 -0.12 -0.04 2.34 2.31 2jzqA7 ARG 22 H -0.02 0.34 0.04 -0.55 8.46 8.25 2jzqA7 ARG 22 HA 0.01 0.08 0.44 -0.75 4.34 4.12 2jzqA7 ARG 22 HB2 -0.01 0.02 0.15 -0.04 1.90 2.02 2jzqA7 ARG 22 HB3 0.02 -0.00 0.03 -0.04 1.80 1.80 2jzqA7 ARG 22 HG2 -0.00 -0.04 0.07 -0.04 1.67 1.65 2jzqA7 ARG 22 HG3 -0.02 0.09 0.12 -0.04 1.67 1.82 2jzqA7 ARG 22 HD2 -0.00 0.02 0.04 -0.04 3.22 3.23 2jzqA7 ARG 22 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 2jzqA7 GLY 23 H 0.03 -0.07 -0.89 -0.55 8.43 6.97 2jzqA7 GLY 23 HA2 0.08 -0.04 0.24 -0.51 4.01 3.79 2jzqA7 GLY 23 HA3 0.05 0.11 0.38 -0.51 4.01 4.04 2jzqA7 PHE 24 H 0.28 0.03 -0.03 -0.55 8.34 8.07 2jzqA7 PHE 24 HA -0.12 0.03 0.56 -0.75 4.62 4.33 2jzqA7 PHE 24 HB2 -0.21 0.09 0.03 -0.04 3.15 3.02 2jzqA7 PHE 24 HB3 -0.10 -0.05 -0.04 -0.04 3.06 2.84 2jzqA7 PHE 24 HD2 -0.17 0.08 -0.05 -0.04 7.28 7.10 2jzqA7 PHE 24 HE2 -0.25 -0.01 -0.22 -0.04 7.38 6.86 2jzqA7 PHE 24 HZ -0.13 -0.03 -0.13 -0.04 7.32 6.98 2jzqA7 PHE 25 H -0.62 0.39 0.18 -0.55 8.34 7.74 2jzqA7 PHE 25 HA -1.00 0.05 0.46 -0.75 4.62 3.38 2jzqA7 PHE 25 HB2 -0.17 -0.05 0.00 -0.04 3.15 2.89 2jzqA7 PHE 25 HB3 -0.22 0.14 -0.30 -0.04 3.06 2.63 2jzqA7 PHE 25 HD2 -0.01 -0.02 -0.74 -0.04 7.28 6.47 2jzqA7 PHE 25 HE2 0.07 -0.08 -0.17 -0.04 7.38 7.16 2jzqA7 PHE 25 HZ 0.08 0.01 -0.10 -0.04 7.32 7.27 2jzqA7 TYR 26 H 0.17 0.18 0.09 -0.55 8.29 8.18 2jzqA7 TYR 26 HA 0.15 0.16 0.95 -0.75 4.56 5.07 2jzqA7 TYR 26 HB2 0.09 -0.03 0.04 -0.04 3.06 3.12 2jzqA7 TYR 26 HB3 0.09 0.03 -0.01 -0.04 2.98 3.05 2jzqA7 TYR 26 HD2 0.09 -0.03 0.07 -0.04 7.15 7.25 2jzqA7 TYR 26 HE2 0.00 -0.06 -0.01 -0.04 6.85 6.75 2jzqA7 THR 27 H 0.46 0.11 0.10 -0.55 8.28 8.41 2jzqA7 THR 27 HA 0.21 0.12 0.50 -0.75 4.39 4.46 2jzqA7 THR 27 HB 0.37 0.11 0.05 -0.04 4.32 4.81 2jzqA7 THR 27 HG23 0.20 -0.00 0.09 -0.04 1.22 1.46 2jzqA7 ASP 28 H 0.04 0.13 0.10 -0.55 8.40 8.12 2jzqA7 ASP 28 HA -0.01 0.06 0.30 -0.75 4.63 4.22 2jzqA7 ASP 28 HB2 -0.01 -0.04 -0.33 -0.04 2.71 2.29 2jzqA7 ASP 28 HB3 -0.02 -0.07 0.09 -0.04 2.70 2.67 2jzqA7 PRO 29 HA -0.13 0.10 0.39 -0.51 4.44 4.28 2jzqA7 PRO 29 HB2 -0.00 0.01 0.16 -0.04 2.28 2.41 2jzqA7 PRO 29 HB3 0.03 0.03 0.00 -0.04 2.02 2.04 2jzqA7 PRO 29 HG2 -0.00 0.00 0.07 -0.04 2.03 2.06 2jzqA7 PRO 29 HG3 0.03 0.11 0.04 -0.04 2.03 2.18 2jzqA7 PRO 29 HD2 -0.01 0.04 0.04 -0.04 3.68 3.71 2jzqA7 PRO 29 HD3 0.02 0.09 -0.19 -0.04 3.65 3.54 2jzqA7 THR 30 H -0.08 0.37 0.07 -0.55 8.28 8.09 2jzqA7 THR 30 HA -0.03 0.12 0.61 -0.75 4.39 4.34 2jzqA7 THR 30 HB -0.02 -0.06 0.03 -0.04 4.32 4.22 2jzqA7 THR 30 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 2jzqA7 GLY 31 H -0.03 0.07 0.10 -0.55 8.43 8.02 2jzqA7 GLY 31 HA2 -0.02 0.09 0.37 -0.51 4.01 3.95 2jzqA7 GLY 31 HA3 -0.03 -0.03 0.33 -0.51 4.01 3.78 2jzqA7 GLY 32 H -0.02 0.10 0.15 -0.55 8.43 8.11 2jzqA7 GLY 32 HA2 -0.03 0.17 0.53 -0.51 4.01 4.17 2jzqA7 GLY 32 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2jzqA7 GLY 33 H -0.02 0.02 -0.15 -0.55 8.43 7.73 2jzqA7 GLY 33 HA2 -0.02 0.18 0.74 -0.51 4.01 4.40 2jzqA7 GLY 33 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 2jzqA7 PRO 34 HA -0.02 0.10 0.48 -0.51 4.44 4.49 2jzqA7 PRO 34 HB2 -0.04 0.14 0.13 -0.04 2.28 2.46 2jzqA7 PRO 34 HB3 -0.04 -0.16 0.14 -0.04 2.02 1.92 2jzqA7 PRO 34 HG2 -0.14 0.18 0.17 -0.04 2.03 2.19 2jzqA7 PRO 34 HG3 -0.09 -0.07 0.06 -0.04 2.03 1.88 2jzqA7 PRO 34 HD2 -0.11 0.15 -0.25 -0.04 3.68 3.43 2jzqA7 PRO 34 HD3 -0.06 0.03 -1.18 -0.04 3.65 2.39 2jzqA7 ARG 35 H -0.08 0.27 -0.11 -0.55 8.46 7.98 2jzqA7 ARG 35 HA 0.00 0.23 0.68 -0.75 4.34 4.50 2jzqA7 ARG 35 HB2 -0.02 -0.06 0.18 -0.04 1.90 1.96 2jzqA7 ARG 35 HB3 0.01 0.20 -0.08 -0.04 1.80 1.90 2jzqA7 ARG 35 HG2 -0.11 -0.06 -0.11 -0.04 1.67 1.35 2jzqA7 ARG 35 HG3 0.05 -0.12 0.02 -0.04 1.67 1.58 2jzqA7 ARG 35 HD2 -0.13 -0.13 0.01 -0.04 3.22 2.93 2jzqA7 ARG 35 HD3 -0.24 0.36 -0.03 -0.04 3.22 3.27 2jzqA7 ARG 36 H -0.02 0.38 -1.16 -0.55 8.46 7.10 2jzqA7 ARG 36 HA -0.00 -0.09 0.16 -0.75 4.34 3.65 2jzqA7 ARG 36 HB2 -0.04 0.01 -0.05 -0.04 1.90 1.78 2jzqA7 ARG 36 HB3 -0.02 0.09 0.04 -0.04 1.80 1.86 2jzqA7 ARG 36 HG2 -0.02 0.08 0.01 -0.04 1.67 1.70 2jzqA7 ARG 36 HG3 -0.01 0.00 -0.13 -0.04 1.67 1.49 2jzqA7 ARG 36 HD2 0.01 0.01 -0.11 -0.04 3.22 3.09 2jzqA7 ARG 36 HD3 -0.00 0.01 -0.55 -0.04 3.22 2.64 2jzqA7 GLY 37 H 0.00 0.08 -0.92 -0.55 8.43 7.05 2jzqA7 GLY 37 HA2 0.05 0.06 0.28 -0.51 4.01 3.89 2jzqA7 GLY 37 HA3 0.09 0.05 0.26 -0.51 4.01 3.91 2jzqA7 ILE 38 H -0.15 0.61 -0.14 -0.55 8.25 8.01 2jzqA7 ILE 38 HA -0.05 0.10 0.71 -0.75 4.18 4.18 2jzqA7 ILE 38 HB -0.19 -0.05 0.02 -0.04 1.89 1.62 2jzqA7 ILE 38 HG12 -3.44 0.07 -0.03 -0.04 1.49 -1.95 2jzqA7 ILE 38 HG13 -0.93 -0.10 0.03 -0.04 1.21 0.17 2jzqA7 ILE 38 HG23 -0.21 0.01 -0.09 -0.04 0.93 0.60 2jzqA7 ILE 38 HD13 -0.25 0.02 0.09 -0.04 0.88 0.70 2jzqA7 VAL 39 H -0.04 0.29 -0.06 -0.55 8.24 7.89 2jzqA7 VAL 39 HA 0.08 -0.02 0.32 -0.75 4.13 3.76 2jzqA7 VAL 39 HB 0.00 -0.12 -0.26 -0.04 2.12 1.70 2jzqA7 VAL 39 HG13 0.06 0.05 -0.03 -0.04 0.97 1.01 2jzqA7 VAL 39 HG23 0.04 -0.01 -0.00 -0.04 0.95 0.94 2jzqA7 GLU 40 H 0.02 0.54 -0.30 -0.55 8.60 8.31 2jzqA7 GLU 40 HA 0.10 0.11 0.75 -0.75 4.29 4.51 2jzqA7 GLU 40 HB2 -0.12 -0.10 0.03 -0.04 2.09 1.85 2jzqA7 GLU 40 HB3 -0.05 0.19 -0.06 -0.04 1.99 2.03 2jzqA7 GLU 40 HG2 -0.14 0.02 -0.13 -0.04 2.34 2.04 2jzqA7 GLU 40 HG3 -0.58 -0.01 0.18 -0.04 2.34 1.89 2jzqA7 GLN 41 H 0.06 0.22 -0.52 -0.55 8.47 7.69 2jzqA7 GLN 41 HA 0.07 0.10 0.67 -0.75 4.36 4.45 2jzqA7 GLN 41 HB2 0.07 0.16 0.22 -0.04 2.15 2.56 2jzqA7 GLN 41 HB3 0.08 -0.07 0.42 -0.04 2.02 2.41 2jzqA7 GLN 41 HG2 0.06 -0.00 -0.17 -0.04 2.40 2.25 2jzqA7 GLN 41 HG3 0.06 -0.03 0.05 -0.04 2.39 2.43 2jzqA7 GLN 41 HE21 0.08 -0.00 0.07 -0.04 6.97 7.07 2jzqA7 GLN 41 HE22 0.09 -0.06 0.06 -0.04 7.69 7.73 2jzqA7 CYS 42 H 0.08 0.15 0.06 -0.55 8.50 8.24 2jzqA7 CYS 42 HA -0.01 -0.03 0.03 -0.75 4.58 3.82 2jzqA7 CYS 42 HB2 0.08 -0.04 0.07 -0.04 2.97 3.04 2jzqA7 CYS 42 HB3 0.08 0.20 0.04 -0.04 2.97 3.24 2jzqA7 CYS 43 H 0.12 0.02 -0.76 -0.55 8.50 7.33 2jzqA7 CYS 43 HA 0.06 -0.15 -0.17 -0.75 4.58 3.58 2jzqA7 CYS 43 HB2 0.09 -0.17 0.18 -0.04 2.97 3.03 2jzqA7 CYS 43 HB3 0.22 0.13 0.11 -0.04 2.97 3.38 2jzqA7 HIS 44 H 0.39 0.13 -0.32 -0.55 8.41 8.07 2jzqA7 HIS 44 HA 0.12 0.02 0.62 -0.75 4.63 4.63 2jzqA7 HIS 44 HB2 0.06 0.23 0.21 -0.04 3.26 3.72 2jzqA7 HIS 44 HB3 0.06 -0.10 0.08 -0.04 3.20 3.20 2jzqA7 HIS 44 HD2 0.03 -0.03 0.03 -0.04 6.97 6.95 2jzqA7 HIS 44 HE1 0.02 -0.05 -0.01 -0.04 7.75 7.67 2jzqA7 SER 45 H 0.17 0.76 -0.01 -0.55 8.46 8.83 2jzqA7 SER 45 HA 0.09 0.15 0.78 -0.75 4.49 4.76 2jzqA7 SER 45 HB2 0.07 -0.01 0.02 -0.04 3.95 3.98 2jzqA7 SER 45 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 2jzqA7 ILE 46 H -0.10 0.15 0.07 -0.55 8.25 7.81 2jzqA7 ILE 46 HA -0.21 0.32 0.82 -0.75 4.18 4.35 2jzqA7 ILE 46 HB -0.18 -0.10 -0.16 -0.04 1.89 1.41 2jzqA7 ILE 46 HG12 -0.24 -0.05 -0.69 -0.04 1.49 0.47 2jzqA7 ILE 46 HG13 -0.73 0.31 -0.85 -0.04 1.21 -0.09 2jzqA7 ILE 46 HG23 -0.15 -0.01 -0.09 -0.04 0.93 0.64 2jzqA7 ILE 46 HD13 -0.47 -0.03 -0.37 -0.04 0.88 -0.04 2jzqA7 CYS 47 H -0.03 0.42 0.32 -0.55 8.50 8.65 2jzqA7 CYS 47 HA 0.14 0.12 0.67 -0.75 4.58 4.75 2jzqA7 CYS 47 HB2 0.14 -0.05 0.15 -0.04 2.97 3.17 2jzqA7 CYS 47 HB3 0.11 0.04 -0.18 -0.04 2.97 2.89 2jzqA7 SER 48 H 0.40 0.13 0.20 -0.55 8.46 8.64 2jzqA7 SER 48 HA 0.69 0.34 0.92 -0.75 4.49 5.68 2jzqA7 SER 48 HB2 0.39 -0.01 0.10 -0.04 3.95 4.39 2jzqA7 SER 48 HB3 0.33 -0.02 0.06 -0.04 3.93 4.25 2jzqA7 LEU 49 H 0.36 0.31 0.12 -0.55 8.37 8.61 2jzqA7 LEU 49 HA -0.13 0.05 0.28 -0.75 4.35 3.80 2jzqA7 LEU 49 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 2jzqA7 LEU 49 HB3 -0.07 0.08 -0.03 -0.04 1.64 1.59 2jzqA7 LEU 49 HG -0.21 0.08 0.02 -0.04 1.64 1.49 2jzqA7 LEU 49 HD13 -0.74 -0.01 0.03 -0.04 0.93 0.17 2jzqA7 LEU 49 HD23 -0.06 0.03 0.05 -0.04 0.89 0.87 2jzqA7 TYR 50 H 0.32 0.03 -0.56 -0.55 8.29 7.53 2jzqA7 TYR 50 HA -0.03 0.11 0.34 -0.75 4.56 4.24 2jzqA7 TYR 50 HB2 -0.01 0.07 0.06 -0.04 3.06 3.14 2jzqA7 TYR 50 HB3 0.02 -0.03 0.06 -0.04 2.98 2.98 2jzqA7 TYR 50 HD2 0.02 -0.06 -0.03 -0.04 7.15 7.04 2jzqA7 TYR 50 HE2 0.01 -0.04 0.03 -0.04 6.85 6.81 2jzqA7 GLN 51 H -0.29 0.53 -0.13 -0.55 8.47 8.03 2jzqA7 GLN 51 HA -0.81 0.11 0.51 -0.75 4.36 3.42 2jzqA7 GLN 51 HB2 -0.12 0.03 0.21 -0.04 2.15 2.23 2jzqA7 GLN 51 HB3 -0.08 0.02 -0.01 -0.04 2.02 1.91 2jzqA7 GLN 51 HG2 -1.60 0.01 0.02 -0.04 2.40 0.80 2jzqA7 GLN 51 HG3 -0.06 -0.10 0.13 -0.04 2.39 2.32 2jzqA7 GLN 51 HE21 0.04 -0.01 0.02 -0.04 6.97 6.99 2jzqA7 GLN 51 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 2jzqA7 LEU 52 H -0.05 0.27 -0.10 -0.55 8.37 7.94 2jzqA7 LEU 52 HA 0.26 0.02 0.34 -0.75 4.35 4.21 2jzqA7 LEU 52 HB2 -0.09 0.05 -0.09 -0.04 1.64 1.48 2jzqA7 LEU 52 HB3 -0.05 -0.00 -0.05 -0.04 1.64 1.50 2jzqA7 LEU 52 HG 0.14 -0.08 -0.10 -0.04 1.64 1.56 2jzqA7 LEU 52 HD13 0.04 -0.01 -0.33 -0.04 0.93 0.59 2jzqA7 LEU 52 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 2jzqA7 GLU 53 H -0.16 0.29 -0.91 -0.55 8.60 7.28 2jzqA7 GLU 53 HA -0.08 0.05 0.44 -0.75 4.29 3.94 2jzqA7 GLU 53 HB2 -0.05 0.04 -0.03 -0.04 2.09 2.02 2jzqA7 GLU 53 HB3 -0.08 0.13 0.08 -0.04 1.99 2.07 2jzqA7 GLU 53 HG2 -0.04 -0.01 -0.05 -0.04 2.34 2.20 2jzqA7 GLU 53 HG3 -0.05 0.04 0.08 -0.04 2.34 2.37 2jzqA7 ASN 54 H -0.30 0.43 -0.21 -0.55 8.53 7.90 2jzqA7 ASN 54 HA -0.11 0.17 0.64 -0.75 4.76 4.71 2jzqA7 ASN 54 HB2 -0.48 0.09 0.16 -0.04 2.88 2.61 2jzqA7 ASN 54 HB3 -0.25 -0.06 0.10 -0.04 2.79 2.55 2jzqA7 ASN 54 HD21 -0.27 0.29 0.17 -0.04 7.03 7.18 2jzqA7 ASN 54 HD22 -0.09 -0.09 0.01 -0.04 7.74 7.54 2jzqA7 TYR 55 H -0.20 0.15 -0.49 -0.55 8.29 7.20 2jzqA7 TYR 55 HA -0.08 0.08 0.62 -0.75 4.56 4.43 2jzqA7 TYR 55 HB2 -0.12 0.04 0.08 -0.04 3.06 3.02 2jzqA7 TYR 55 HB3 -0.11 -0.06 0.13 -0.04 2.98 2.91 2jzqA7 TYR 55 HD2 -0.02 0.00 -0.11 -0.04 7.15 6.98 2jzqA7 TYR 55 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.64 2jzqA7 CYS 56 H -0.08 0.12 -0.72 -0.55 8.50 7.27 2jzqA7 CYS 56 HA -0.20 -0.09 0.58 -0.75 4.58 4.11 2jzqA7 CYS 56 HB2 -0.04 0.22 -0.02 -0.04 2.97 3.09 2jzqA7 CYS 56 HB3 -0.00 -0.05 -0.02 -0.04 2.97 2.86 2jzqA7 ASN 57 H 0.06 0.09 -0.13 -0.55 8.53 8.01 2jzqA7 ASN 57 HA 0.42 0.01 0.13 -0.75 4.76 4.57 2jzqA7 ASN 57 HB2 0.10 0.58 0.24 -0.04 2.88 3.76 2jzqA7 ASN 57 HB3 0.08 -0.12 0.08 -0.04 2.79 2.79 2jzqA7 ASN 57 HD21 0.05 0.11 0.12 -0.04 7.03 7.27 2jzqA7 ASN 57 HD22 0.04 -0.12 0.05 -0.04 7.74 7.67