============================================================================= 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 8.334 1.966 -4.345 -99.200 -91.000 HIS 5 0.900 3.613 12.819 -3.956 -99.200 -91.000 TYR 16 0.840 2.807 -7.752 -7.337 -99.200 -91.000 PHE 24 1.000 -3.447 -6.111 -1.957 -99.200 -91.000 PHE 25 1.000 -5.945 -5.606 4.531 -99.200 -91.000 TYR 26 0.840 -6.980 -0.268 -1.821 -99.200 -91.000 HIS 44 0.900 -4.401 13.000 -1.766 -99.200 -91.000 TYR 50 0.840 7.170 3.476 7.012 -99.200 -91.000 TYR 55 0.840 -1.840 1.584 4.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzqA4 PHE 1 HA 0.01 -0.01 0.25 -0.75 4.62 4.12 2jzqA4 PHE 1 HB2 0.01 0.03 -0.07 -0.04 3.15 3.08 2jzqA4 PHE 1 HB3 0.00 0.03 0.05 -0.04 3.06 3.10 2jzqA4 PHE 1 HD2 0.00 0.03 0.01 -0.04 7.28 7.27 2jzqA4 PHE 1 HE2 0.00 -0.00 -0.02 -0.04 7.38 7.32 2jzqA4 PHE 1 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 2jzqA4 VAL 2 H -0.32 0.22 0.16 -0.55 8.24 7.74 2jzqA4 VAL 2 HA 0.05 0.14 0.68 -0.75 4.13 4.25 2jzqA4 VAL 2 HB 0.10 -0.11 0.13 -0.04 2.12 2.19 2jzqA4 VAL 2 HG13 0.14 0.03 -0.28 -0.04 0.97 0.82 2jzqA4 VAL 2 HG23 0.32 0.01 -0.16 -0.04 0.95 1.07 2jzqA4 ASN 3 H 0.04 0.15 0.09 -0.55 8.53 8.26 2jzqA4 ASN 3 HA -0.04 0.16 0.69 -0.75 4.76 4.81 2jzqA4 ASN 3 HB2 0.00 0.04 0.02 -0.04 2.88 2.90 2jzqA4 ASN 3 HB3 0.01 -0.02 0.04 -0.04 2.79 2.78 2jzqA4 ASN 3 HD21 0.04 0.04 0.10 -0.04 7.03 7.17 2jzqA4 ASN 3 HD22 0.05 -0.01 0.09 -0.04 7.74 7.83 2jzqA4 GLN 4 H -0.07 0.36 0.27 -0.55 8.47 8.48 2jzqA4 GLN 4 HA 0.11 0.24 0.91 -0.75 4.36 4.86 2jzqA4 GLN 4 HB2 0.16 -0.02 0.08 -0.04 2.15 2.34 2jzqA4 GLN 4 HB3 0.19 -0.04 -0.28 -0.04 2.02 1.84 2jzqA4 GLN 4 HG2 0.10 0.04 -0.60 -0.04 2.40 1.90 2jzqA4 GLN 4 HG3 0.40 -0.03 -0.14 -0.04 2.39 2.58 2jzqA4 GLN 4 HE21 -0.17 -0.11 -0.11 -0.04 6.97 6.54 2jzqA4 GLN 4 HE22 -0.51 0.16 0.13 -0.04 7.69 7.43 2jzqA4 HIS 5 H 0.24 0.08 0.14 -0.55 8.41 8.33 2jzqA4 HIS 5 HA 0.01 0.51 0.87 -0.75 4.63 5.27 2jzqA4 HIS 5 HB2 0.01 -0.20 0.25 -0.04 3.26 3.29 2jzqA4 HIS 5 HB3 -0.00 0.09 0.12 -0.04 3.20 3.36 2jzqA4 HIS 5 HD2 0.02 -0.18 -0.02 -0.04 6.97 6.75 2jzqA4 HIS 5 HE1 0.02 0.11 0.16 -0.04 7.75 8.00 2jzqA4 LEU 6 H -0.00 0.29 0.13 -0.55 8.37 8.24 2jzqA4 LEU 6 HA 0.07 0.08 0.81 -0.75 4.35 4.55 2jzqA4 LEU 6 HB2 -0.03 0.06 -0.07 -0.04 1.64 1.56 2jzqA4 LEU 6 HB3 0.01 -0.08 -0.26 -0.04 1.64 1.27 2jzqA4 LEU 6 HG 0.08 -0.20 -0.44 -0.04 1.64 1.04 2jzqA4 LEU 6 HD13 0.21 -0.00 -0.23 -0.04 0.93 0.86 2jzqA4 LEU 6 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.79 2jzqA4 CYS 7 H 0.05 0.07 0.07 -0.55 8.50 8.14 2jzqA4 CYS 7 HA 0.05 0.29 0.79 -0.75 4.58 4.96 2jzqA4 CYS 7 HB2 0.03 -0.11 0.05 -0.04 2.97 2.90 2jzqA4 CYS 7 HB3 0.03 -0.03 0.13 -0.04 2.97 3.06 2jzqA4 GLY 8 H 0.09 0.24 0.11 -0.55 8.43 8.32 2jzqA4 GLY 8 HA2 0.20 0.06 0.29 -0.51 4.01 4.05 2jzqA4 GLY 8 HA3 0.12 0.09 0.32 -0.51 4.01 4.03 2jzqA4 SER 9 H 0.02 0.04 -0.48 -0.55 8.46 7.50 2jzqA4 SER 9 HA -0.04 0.11 0.43 -0.75 4.49 4.25 2jzqA4 SER 9 HB2 0.00 -0.09 0.14 -0.04 3.95 3.97 2jzqA4 SER 9 HB3 -0.01 0.08 0.03 -0.04 3.93 3.99 2jzqA4 ASP 10 H 0.02 0.09 0.08 -0.55 8.40 8.04 2jzqA4 ASP 10 HA 0.02 0.08 0.45 -0.75 4.63 4.43 2jzqA4 ASP 10 HB2 0.06 -0.14 0.18 -0.04 2.71 2.77 2jzqA4 ASP 10 HB3 0.12 0.03 0.09 -0.04 2.70 2.90 2jzqA4 LEU 11 H 0.02 0.64 -0.86 -0.55 8.37 7.62 2jzqA4 LEU 11 HA 0.02 0.02 0.25 -0.75 4.35 3.89 2jzqA4 LEU 11 HB2 0.07 -0.02 -0.70 -0.04 1.64 0.95 2jzqA4 LEU 11 HB3 0.10 0.06 -0.18 -0.04 1.64 1.59 2jzqA4 LEU 11 HG 0.02 -0.00 -0.19 -0.04 1.64 1.43 2jzqA4 LEU 11 HD13 0.03 -0.05 -0.64 -0.04 0.93 0.23 2jzqA4 LEU 11 HD23 0.09 -0.02 -0.18 -0.04 0.89 0.74 2jzqA4 VAL 12 H -0.08 0.70 -0.01 -0.55 8.24 8.30 2jzqA4 VAL 12 HA -0.35 0.03 0.37 -0.75 4.13 3.43 2jzqA4 VAL 12 HB -0.23 -0.02 -0.00 -0.04 2.12 1.83 2jzqA4 VAL 12 HG13 -0.21 -0.00 0.01 -0.04 0.97 0.72 2jzqA4 VAL 12 HG23 -0.11 0.08 0.19 -0.04 0.95 1.07 2jzqA4 GLU 13 H -0.05 0.30 -0.47 -0.55 8.60 7.84 2jzqA4 GLU 13 HA 0.03 0.08 0.39 -0.75 4.29 4.04 2jzqA4 GLU 13 HB2 0.02 -0.03 0.18 -0.04 2.09 2.22 2jzqA4 GLU 13 HB3 0.06 0.02 -0.02 -0.04 1.99 2.00 2jzqA4 GLU 13 HG2 -0.11 -0.01 -0.03 -0.04 2.34 2.15 2jzqA4 GLU 13 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.21 2jzqA4 ALA 14 H 0.08 0.80 -0.01 -0.55 8.40 8.73 2jzqA4 ALA 14 HA 0.26 0.02 0.37 -0.75 4.34 4.24 2jzqA4 ALA 14 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 2jzqA4 LEU 15 H -0.04 0.88 -0.15 -0.55 8.37 8.52 2jzqA4 LEU 15 HA -0.06 -0.02 0.32 -0.75 4.35 3.84 2jzqA4 LEU 15 HB2 -0.22 0.25 0.14 -0.04 1.64 1.77 2jzqA4 LEU 15 HB3 -0.47 -0.05 -0.08 -0.04 1.64 1.00 2jzqA4 LEU 15 HG 0.03 -0.11 -0.01 -0.04 1.64 1.50 2jzqA4 LEU 15 HD13 0.16 0.00 -0.12 -0.04 0.93 0.93 2jzqA4 LEU 15 HD23 0.14 -0.00 -0.14 -0.04 0.89 0.85 2jzqA4 TYR 16 H -0.13 0.63 -0.40 -0.55 8.29 7.83 2jzqA4 TYR 16 HA -0.29 -0.15 0.37 -0.75 4.56 3.74 2jzqA4 TYR 16 HB2 -0.27 -0.09 0.13 -0.04 3.06 2.79 2jzqA4 TYR 16 HB3 -0.16 0.05 0.40 -0.04 2.98 3.23 2jzqA4 TYR 16 HD2 -0.07 0.00 -0.01 -0.04 7.15 7.04 2jzqA4 TYR 16 HE2 -0.03 -0.02 -0.01 -0.04 6.85 6.75 2jzqA4 LEU 17 H -0.04 0.31 -1.00 -0.55 8.37 7.09 2jzqA4 LEU 17 HA -0.29 0.06 0.63 -0.75 4.35 3.99 2jzqA4 LEU 17 HB2 0.07 0.13 0.28 -0.04 1.64 2.08 2jzqA4 LEU 17 HB3 0.05 -0.07 0.09 -0.04 1.64 1.67 2jzqA4 LEU 17 HG -0.02 -0.03 -0.00 -0.04 1.64 1.55 2jzqA4 LEU 17 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 2jzqA4 LEU 17 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.83 2jzqA4 VAL 18 H -0.02 0.72 0.24 -0.55 8.24 8.64 2jzqA4 VAL 18 HA -0.02 -0.02 0.31 -0.75 4.13 3.65 2jzqA4 VAL 18 HB -0.02 0.02 -0.20 -0.04 2.12 1.88 2jzqA4 VAL 18 HG13 -0.03 0.00 0.06 -0.04 0.97 0.96 2jzqA4 VAL 18 HG23 -0.03 -0.02 -0.03 -0.04 0.95 0.83 2jzqA4 CYS 19 H -0.09 0.47 -0.73 -0.55 8.50 7.61 2jzqA4 CYS 19 HA -0.01 0.10 0.69 -0.75 4.58 4.61 2jzqA4 CYS 19 HB2 -0.03 0.47 0.09 -0.04 2.97 3.47 2jzqA4 CYS 19 HB3 0.02 -0.21 0.10 -0.04 2.97 2.84 2jzqA4 GLY 20 H -0.17 0.25 -0.00 -0.55 8.43 7.96 2jzqA4 GLY 20 HA2 -0.29 0.10 0.45 -0.51 4.01 3.76 2jzqA4 GLY 20 HA3 -0.14 0.13 0.46 -0.51 4.01 3.95 2jzqA4 GLU 21 H -0.00 -0.19 -0.70 -0.55 8.60 7.16 2jzqA4 GLU 21 HA 0.04 0.01 0.29 -0.75 4.29 3.88 2jzqA4 GLU 21 HB2 -0.01 0.08 -0.47 -0.04 2.09 1.65 2jzqA4 GLU 21 HB3 0.01 -0.04 -0.05 -0.04 1.99 1.87 2jzqA4 GLU 21 HG2 0.02 -0.12 0.19 -0.04 2.34 2.40 2jzqA4 GLU 21 HG3 0.00 0.09 0.24 -0.04 2.34 2.63 2jzqA4 ARG 22 H 0.02 0.25 -0.04 -0.55 8.46 8.13 2jzqA4 ARG 22 HA 0.04 0.10 0.36 -0.75 4.34 4.08 2jzqA4 ARG 22 HB2 0.04 -0.07 0.13 -0.04 1.90 1.96 2jzqA4 ARG 22 HB3 0.05 -0.03 -0.02 -0.04 1.80 1.75 2jzqA4 ARG 22 HG2 0.02 0.04 0.07 -0.04 1.67 1.76 2jzqA4 ARG 22 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 2jzqA4 ARG 22 HD2 0.01 -0.10 -0.01 -0.04 3.22 3.08 2jzqA4 ARG 22 HD3 0.00 0.30 0.20 -0.04 3.22 3.69 2jzqA4 GLY 23 H 0.10 -0.19 -0.75 -0.55 8.43 7.04 2jzqA4 GLY 23 HA2 0.12 -0.01 0.26 -0.51 4.01 3.88 2jzqA4 GLY 23 HA3 0.09 0.19 0.67 -0.51 4.01 4.45 2jzqA4 PHE 24 H 0.34 -0.02 0.02 -0.55 8.34 8.12 2jzqA4 PHE 24 HA -0.15 -0.09 0.43 -0.75 4.62 4.06 2jzqA4 PHE 24 HB2 -0.12 0.09 0.06 -0.04 3.15 3.13 2jzqA4 PHE 24 HB3 -0.02 -0.08 0.03 -0.04 3.06 2.94 2jzqA4 PHE 24 HD2 -0.01 0.03 -0.03 -0.04 7.28 7.23 2jzqA4 PHE 24 HE2 -0.01 -0.01 -0.16 -0.04 7.38 7.16 2jzqA4 PHE 24 HZ -0.08 -0.03 -0.12 -0.04 7.32 7.04 2jzqA4 PHE 25 H -0.62 0.36 0.18 -0.55 8.34 7.72 2jzqA4 PHE 25 HA -0.94 0.07 0.44 -0.75 4.62 3.44 2jzqA4 PHE 25 HB2 -0.14 -0.12 0.01 -0.04 3.15 2.86 2jzqA4 PHE 25 HB3 -0.20 0.18 -0.26 -0.04 3.06 2.74 2jzqA4 PHE 25 HD2 -0.00 -0.04 -0.60 -0.04 7.28 6.59 2jzqA4 PHE 25 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 2jzqA4 PHE 25 HZ 0.07 0.01 -0.09 -0.04 7.32 7.27 2jzqA4 TYR 26 H 0.28 0.23 0.03 -0.55 8.29 8.28 2jzqA4 TYR 26 HA 0.18 0.13 0.89 -0.75 4.56 5.00 2jzqA4 TYR 26 HB2 0.07 -0.04 -0.05 -0.04 3.06 3.00 2jzqA4 TYR 26 HB3 0.07 0.05 0.07 -0.04 2.98 3.13 2jzqA4 TYR 26 HD2 0.12 0.17 0.04 -0.04 7.15 7.43 2jzqA4 TYR 26 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 2jzqA4 THR 27 H 0.22 0.12 0.02 -0.55 8.28 8.10 2jzqA4 THR 27 HA -0.01 0.14 0.44 -0.75 4.39 4.21 2jzqA4 THR 27 HB 0.17 0.11 0.06 -0.04 4.32 4.62 2jzqA4 THR 27 HG23 0.03 0.00 -0.11 -0.04 1.22 1.11 2jzqA4 ASP 28 H -0.03 0.12 0.08 -0.55 8.40 8.03 2jzqA4 ASP 28 HA -0.02 0.06 0.31 -0.75 4.63 4.23 2jzqA4 ASP 28 HB2 -0.07 -0.06 -0.54 -0.04 2.71 1.99 2jzqA4 ASP 28 HB3 -0.04 -0.12 0.06 -0.04 2.70 2.56 2jzqA4 PRO 29 HA 0.04 0.12 0.36 -0.51 4.44 4.45 2jzqA4 PRO 29 HB2 0.01 0.02 0.19 -0.04 2.28 2.46 2jzqA4 PRO 29 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 2jzqA4 PRO 29 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 2jzqA4 PRO 29 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 2jzqA4 PRO 29 HD2 -0.02 0.08 0.06 -0.04 3.68 3.77 2jzqA4 PRO 29 HD3 -0.02 0.00 -0.05 -0.04 3.65 3.54 2jzqA4 THR 30 H 0.01 0.40 0.05 -0.55 8.28 8.19 2jzqA4 THR 30 HA 0.01 0.20 0.85 -0.75 4.39 4.69 2jzqA4 THR 30 HB 0.00 0.04 0.02 -0.04 4.32 4.34 2jzqA4 THR 30 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.03 2jzqA4 GLY 31 H 0.00 0.21 0.17 -0.55 8.43 8.27 2jzqA4 GLY 31 HA2 0.03 -0.05 0.32 -0.51 4.01 3.81 2jzqA4 GLY 31 HA3 0.02 0.20 0.63 -0.51 4.01 4.35 2jzqA4 GLY 32 H 0.02 0.12 0.14 -0.55 8.43 8.16 2jzqA4 GLY 32 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 2jzqA4 GLY 32 HA3 0.01 0.14 0.43 -0.51 4.01 4.08 2jzqA4 GLY 33 H 0.03 0.01 0.01 -0.55 8.43 7.93 2jzqA4 GLY 33 HA2 0.01 -0.10 0.25 -0.51 4.01 3.66 2jzqA4 GLY 33 HA3 0.00 0.10 0.33 -0.51 4.01 3.94 2jzqA4 PRO 34 HA -0.03 0.24 0.44 -0.51 4.44 4.57 2jzqA4 PRO 34 HB2 -0.06 0.42 0.19 -0.04 2.28 2.79 2jzqA4 PRO 34 HB3 -0.02 -0.13 0.16 -0.04 2.02 1.99 2jzqA4 PRO 34 HG2 -0.07 0.07 0.11 -0.04 2.03 2.10 2jzqA4 PRO 34 HG3 0.01 -0.01 0.04 -0.04 2.03 2.02 2jzqA4 PRO 34 HD2 -0.01 0.02 0.07 -0.04 3.68 3.72 2jzqA4 PRO 34 HD3 0.01 -0.08 -0.45 -0.04 3.65 3.10 2jzqA4 ARG 35 H -0.16 0.15 -0.06 -0.55 8.46 7.84 2jzqA4 ARG 35 HA -0.14 0.25 0.66 -0.75 4.34 4.37 2jzqA4 ARG 35 HB2 -0.53 -0.07 0.07 -0.04 1.90 1.32 2jzqA4 ARG 35 HB3 -0.38 -0.01 0.17 -0.04 1.80 1.53 2jzqA4 ARG 35 HG2 -0.24 -0.13 -0.17 -0.04 1.67 1.08 2jzqA4 ARG 35 HG3 -0.22 0.04 -0.30 -0.04 1.67 1.14 2jzqA4 ARG 35 HD2 -1.97 -0.11 0.01 -0.04 3.22 1.11 2jzqA4 ARG 35 HD3 -0.49 0.22 -0.21 -0.04 3.22 2.70 2jzqA4 ARG 36 H -0.08 0.41 -1.22 -0.55 8.46 7.01 2jzqA4 ARG 36 HA -0.05 -0.16 0.18 -0.75 4.34 3.55 2jzqA4 ARG 36 HB2 -0.08 0.00 -0.04 -0.04 1.90 1.75 2jzqA4 ARG 36 HB3 -0.05 0.06 0.06 -0.04 1.80 1.83 2jzqA4 ARG 36 HG2 -0.04 0.16 0.06 -0.04 1.67 1.81 2jzqA4 ARG 36 HG3 -0.05 0.01 -0.12 -0.04 1.67 1.47 2jzqA4 ARG 36 HD2 -0.03 -0.03 -0.10 -0.04 3.22 3.02 2jzqA4 ARG 36 HD3 -0.05 -0.04 -0.45 -0.04 3.22 2.64 2jzqA4 GLY 37 H -0.07 0.10 -0.86 -0.55 8.43 7.05 2jzqA4 GLY 37 HA2 0.00 0.07 0.30 -0.51 4.01 3.87 2jzqA4 GLY 37 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 2jzqA4 ILE 38 H -0.26 0.63 -0.12 -0.55 8.25 7.95 2jzqA4 ILE 38 HA -0.12 0.11 0.71 -0.75 4.18 4.12 2jzqA4 ILE 38 HB -0.33 -0.08 0.02 -0.04 1.89 1.45 2jzqA4 ILE 38 HG12 -3.41 0.08 -0.01 -0.04 1.49 -1.89 2jzqA4 ILE 38 HG13 -1.03 -0.10 0.02 -0.04 1.21 0.07 2jzqA4 ILE 38 HG23 -0.25 0.01 -0.08 -0.04 0.93 0.57 2jzqA4 ILE 38 HD13 -0.54 0.00 0.09 -0.04 0.88 0.39 2jzqA4 VAL 39 H -0.17 0.34 -0.08 -0.55 8.24 7.79 2jzqA4 VAL 39 HA 0.04 -0.01 0.33 -0.75 4.13 3.73 2jzqA4 VAL 39 HB -0.05 -0.07 -0.29 -0.04 2.12 1.67 2jzqA4 VAL 39 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.93 2jzqA4 VAL 39 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 2jzqA4 GLU 40 H -0.03 0.54 -0.23 -0.55 8.60 8.33 2jzqA4 GLU 40 HA 0.08 0.10 0.71 -0.75 4.29 4.43 2jzqA4 GLU 40 HB2 -0.15 -0.09 0.04 -0.04 2.09 1.85 2jzqA4 GLU 40 HB3 -0.10 0.22 -0.04 -0.04 1.99 2.03 2jzqA4 GLU 40 HG2 -0.20 0.03 -0.15 -0.04 2.34 1.97 2jzqA4 GLU 40 HG3 -0.82 -0.02 0.16 -0.04 2.34 1.61 2jzqA4 GLN 41 H 0.01 0.19 -0.53 -0.55 8.47 7.59 2jzqA4 GLN 41 HA 0.02 0.08 0.69 -0.75 4.36 4.40 2jzqA4 GLN 41 HB2 0.01 0.11 0.18 -0.04 2.15 2.41 2jzqA4 GLN 41 HB3 0.01 -0.05 0.39 -0.04 2.02 2.33 2jzqA4 GLN 41 HG2 -0.01 0.00 -0.25 -0.04 2.40 2.10 2jzqA4 GLN 41 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 2jzqA4 GLN 41 HE21 0.06 0.24 0.16 -0.04 6.97 7.39 2jzqA4 GLN 41 HE22 0.09 -0.08 0.04 -0.04 7.69 7.70 2jzqA4 CYS 42 H -0.00 0.20 0.11 -0.55 8.50 8.26 2jzqA4 CYS 42 HA -0.07 -0.06 0.17 -0.75 4.58 3.86 2jzqA4 CYS 42 HB2 -0.01 0.07 0.06 -0.04 2.97 3.05 2jzqA4 CYS 42 HB3 -0.01 -0.16 0.10 -0.04 2.97 2.85 2jzqA4 CYS 43 H 0.08 0.03 -0.72 -0.55 8.50 7.34 2jzqA4 CYS 43 HA 0.06 -0.11 -0.04 -0.75 4.58 3.74 2jzqA4 CYS 43 HB2 0.08 -0.16 0.15 -0.04 2.97 3.01 2jzqA4 CYS 43 HB3 0.20 0.09 0.08 -0.04 2.97 3.30 2jzqA4 HIS 44 H 0.36 0.08 -0.39 -0.55 8.41 7.92 2jzqA4 HIS 44 HA 0.13 0.01 0.61 -0.75 4.63 4.62 2jzqA4 HIS 44 HB2 0.02 0.23 0.29 -0.04 3.26 3.77 2jzqA4 HIS 44 HB3 0.05 -0.10 0.08 -0.04 3.20 3.18 2jzqA4 HIS 44 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 2jzqA4 HIS 44 HE1 0.01 -0.09 0.00 -0.04 7.75 7.63 2jzqA4 SER 45 H 0.10 0.34 0.09 -0.55 8.46 8.45 2jzqA4 SER 45 HA -0.04 0.11 0.70 -0.75 4.49 4.51 2jzqA4 SER 45 HB2 0.02 -0.02 0.08 -0.04 3.95 3.99 2jzqA4 SER 45 HB3 -0.02 -0.05 0.14 -0.04 3.93 3.95 2jzqA4 ILE 46 H -0.10 0.15 0.07 -0.55 8.25 7.82 2jzqA4 ILE 46 HA -0.21 0.26 0.62 -0.75 4.18 4.10 2jzqA4 ILE 46 HB -0.14 -0.11 -0.22 -0.04 1.89 1.39 2jzqA4 ILE 46 HG12 -0.13 -0.17 -0.56 -0.04 1.49 0.58 2jzqA4 ILE 46 HG13 -0.67 0.36 -0.41 -0.04 1.21 0.46 2jzqA4 ILE 46 HG23 -0.08 -0.03 -0.07 -0.04 0.93 0.72 2jzqA4 ILE 46 HD13 -0.39 0.01 -0.34 -0.04 0.88 0.12 2jzqA4 CYS 47 H -0.13 0.41 0.34 -0.55 8.50 8.57 2jzqA4 CYS 47 HA -0.07 0.11 0.61 -0.75 4.58 4.47 2jzqA4 CYS 47 HB2 -0.18 -0.01 -0.03 -0.04 2.97 2.71 2jzqA4 CYS 47 HB3 -0.13 0.03 0.16 -0.04 2.97 2.98 2jzqA4 SER 48 H -0.47 0.11 0.20 -0.55 8.46 7.75 2jzqA4 SER 48 HA -0.28 0.42 0.97 -0.75 4.49 4.85 2jzqA4 SER 48 HB2 0.28 -0.05 0.04 -0.04 3.95 4.18 2jzqA4 SER 48 HB3 0.09 -0.03 0.02 -0.04 3.93 3.97 2jzqA4 LEU 49 H -0.21 0.46 0.13 -0.55 8.37 8.21 2jzqA4 LEU 49 HA -0.14 0.02 0.33 -0.75 4.35 3.80 2jzqA4 LEU 49 HB2 -0.02 0.01 0.13 -0.04 1.64 1.72 2jzqA4 LEU 49 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 2jzqA4 LEU 49 HG 0.02 -0.00 0.06 -0.04 1.64 1.67 2jzqA4 LEU 49 HD13 -0.11 -0.03 0.06 -0.04 0.93 0.81 2jzqA4 LEU 49 HD23 0.12 0.01 0.07 -0.04 0.89 1.05 2jzqA4 TYR 50 H 0.03 0.07 -0.52 -0.55 8.29 7.31 2jzqA4 TYR 50 HA -0.04 0.11 0.38 -0.75 4.56 4.25 2jzqA4 TYR 50 HB2 -0.04 0.06 0.05 -0.04 3.06 3.09 2jzqA4 TYR 50 HB3 -0.04 0.01 0.06 -0.04 2.98 2.97 2jzqA4 TYR 50 HD2 -0.06 0.02 -0.25 -0.04 7.15 6.82 2jzqA4 TYR 50 HE2 -0.05 0.04 -0.02 -0.04 6.85 6.78 2jzqA4 GLN 51 H -1.42 0.41 -0.07 -0.55 8.47 6.85 2jzqA4 GLN 51 HA -0.30 0.12 0.53 -0.75 4.36 3.95 2jzqA4 GLN 51 HB2 -0.29 0.03 0.09 -0.04 2.15 1.95 2jzqA4 GLN 51 HB3 -1.17 -0.05 0.16 -0.04 2.02 0.92 2jzqA4 GLN 51 HG2 -0.49 -0.34 0.17 -0.04 2.40 1.69 2jzqA4 GLN 51 HG3 -0.37 0.03 0.03 -0.04 2.39 2.04 2jzqA4 GLN 51 HE21 -0.04 0.03 0.03 -0.04 6.97 6.95 2jzqA4 GLN 51 HE22 0.16 0.02 -0.01 -0.04 7.69 7.82 2jzqA4 LEU 52 H -0.26 0.32 -0.24 -0.55 8.37 7.64 2jzqA4 LEU 52 HA 0.23 0.06 0.51 -0.75 4.35 4.39 2jzqA4 LEU 52 HB2 -0.08 0.06 0.01 -0.04 1.64 1.59 2jzqA4 LEU 52 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.55 2jzqA4 LEU 52 HG 0.12 -0.02 -0.14 -0.04 1.64 1.55 2jzqA4 LEU 52 HD13 -0.17 0.04 -0.31 -0.04 0.93 0.44 2jzqA4 LEU 52 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 2jzqA4 GLU 53 H -0.11 0.49 -0.33 -0.55 8.60 8.11 2jzqA4 GLU 53 HA -0.02 0.03 0.34 -0.75 4.29 3.88 2jzqA4 GLU 53 HB2 -0.01 0.05 0.11 -0.04 2.09 2.19 2jzqA4 GLU 53 HB3 -0.01 0.10 0.05 -0.04 1.99 2.08 2jzqA4 GLU 53 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.27 2jzqA4 GLU 53 HG3 -0.00 -0.01 0.11 -0.04 2.34 2.39 2jzqA4 ASN 54 H -0.18 0.21 -0.66 -0.55 8.53 7.35 2jzqA4 ASN 54 HA -0.06 0.14 0.61 -0.75 4.76 4.70 2jzqA4 ASN 54 HB2 -0.40 0.12 0.07 -0.04 2.88 2.62 2jzqA4 ASN 54 HB3 -0.16 -0.03 0.08 -0.04 2.79 2.64 2jzqA4 ASN 54 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2jzqA4 ASN 54 HD22 -0.04 0.01 0.00 -0.04 7.74 7.67 2jzqA4 TYR 55 H -0.13 0.16 -0.41 -0.55 8.29 7.36 2jzqA4 TYR 55 HA -0.05 0.08 0.59 -0.75 4.56 4.42 2jzqA4 TYR 55 HB2 -0.05 0.05 0.17 -0.04 3.06 3.18 2jzqA4 TYR 55 HB3 -0.04 -0.07 0.16 -0.04 2.98 2.99 2jzqA4 TYR 55 HD2 -0.02 -0.01 -0.04 -0.04 7.15 7.04 2jzqA4 TYR 55 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.65 2jzqA4 CYS 56 H -0.05 0.11 -0.80 -0.55 8.50 7.21 2jzqA4 CYS 56 HA -0.21 -0.07 0.59 -0.75 4.58 4.14 2jzqA4 CYS 56 HB2 -0.01 0.24 -0.03 -0.04 2.97 3.14 2jzqA4 CYS 56 HB3 0.02 -0.11 -0.06 -0.04 2.97 2.79 2jzqA4 ASN 57 H 0.05 0.02 -0.38 -0.55 8.53 7.67 2jzqA4 ASN 57 HA 0.46 0.04 0.11 -0.75 4.76 4.61 2jzqA4 ASN 57 HB2 0.11 0.01 -0.15 -0.04 2.88 2.81 2jzqA4 ASN 57 HB3 0.11 -0.10 0.04 -0.04 2.79 2.80 2jzqA4 ASN 57 HD21 0.07 -0.04 0.11 -0.04 7.03 7.13 2jzqA4 ASN 57 HD22 0.07 -0.12 0.08 -0.04 7.74 7.73