============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 3 1.000 16.612 9.504 14.263 -99.200 -91.000 PHE 26 1.000 24.128 29.232 22.584 -99.200 -91.000 HIS 27 0.900 21.162 22.270 25.581 -99.200 -91.000 HIS 28 0.900 27.062 21.278 22.853 -99.200 -91.000 PHE 42 1.000 13.448 17.698 18.713 -99.200 -91.000 HIS 45 0.900 18.707 17.777 30.746 -99.200 -91.000 TYR 56 0.840 20.036 15.433 2.704 -99.200 -91.000 HIS 61 0.900 7.034 15.971 10.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zczA1 SER 7 HA 0.09 -0.12 0.24 -0.75 4.49 3.94 2zczA1 SER 7 HB2 0.07 -0.05 0.07 -0.04 3.95 4.00 2zczA1 SER 7 HB3 0.10 -0.02 0.05 -0.04 3.93 4.01 2zczA1 ASP 8 H 0.15 0.03 0.12 -0.55 8.40 8.16 2zczA1 ASP 8 HA 0.07 0.08 0.45 -0.75 4.63 4.48 2zczA1 ASP 8 HB2 0.26 -0.03 0.15 -0.04 2.71 3.05 2zczA1 ASP 8 HB3 0.15 0.02 0.05 -0.04 2.70 2.88 2zczA1 PHE 9 H -0.30 0.18 0.26 -0.55 8.34 7.93 2zczA1 PHE 9 HA -0.13 0.17 0.75 -0.75 4.62 4.65 2zczA1 PHE 9 HB2 -0.06 0.02 -0.20 -0.04 3.15 2.87 2zczA1 PHE 9 HB3 -0.03 0.06 -0.18 -0.04 3.06 2.87 2zczA1 PHE 9 HD2 -0.02 0.10 -0.22 -0.04 7.28 7.10 2zczA1 PHE 9 HE2 -0.00 -0.00 -0.10 -0.04 7.38 7.24 2zczA1 PHE 9 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 2zczA1 VAL 10 H 0.04 0.70 0.35 -0.55 8.24 8.78 2zczA1 VAL 10 HA -0.13 0.23 1.04 -0.75 4.13 4.51 2zczA1 VAL 10 HB -0.10 -0.04 0.02 -0.04 2.12 1.96 2zczA1 VAL 10 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 2zczA1 VAL 10 HG23 -0.19 -0.01 -0.17 -0.04 0.95 0.54 2zczA1 VAL 11 H -0.01 0.69 0.39 -0.55 8.24 8.76 2zczA1 VAL 11 HA 0.10 0.21 1.06 -0.75 4.13 4.75 2zczA1 VAL 11 HB 0.06 -0.10 0.25 -0.04 2.12 2.28 2zczA1 VAL 11 HG13 0.11 -0.00 -0.16 -0.04 0.97 0.88 2zczA1 VAL 11 HG23 0.22 0.01 -0.08 -0.04 0.95 1.06 2zczA1 ILE 12 H 0.04 0.75 0.34 -0.55 8.25 8.83 2zczA1 ILE 12 HA 0.02 0.25 1.07 -0.75 4.18 4.77 2zczA1 ILE 12 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 2zczA1 ILE 12 HG12 -0.02 0.01 -0.16 -0.04 1.49 1.28 2zczA1 ILE 12 HG13 -0.01 -0.06 -0.67 -0.04 1.21 0.44 2zczA1 ILE 12 HG23 0.01 -0.01 -0.29 -0.04 0.93 0.59 2zczA1 ILE 12 HD13 -0.02 -0.00 -0.18 -0.04 0.88 0.63 2zczA1 LYS 13 H 0.11 0.78 0.33 -0.55 8.42 9.09 2zczA1 LYS 13 HA 0.05 0.31 1.14 -0.75 4.32 5.07 2zczA1 LYS 13 HB2 0.10 -0.02 -0.01 -0.04 1.87 1.90 2zczA1 LYS 13 HB3 0.18 -0.06 0.19 -0.04 1.79 2.06 2zczA1 LYS 13 HG2 0.03 -0.09 -0.25 -0.04 1.46 1.11 2zczA1 LYS 13 HG3 0.03 0.15 -0.14 -0.04 1.46 1.46 2zczA1 LYS 13 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 2zczA1 LYS 13 HD3 -0.05 -0.06 -0.05 -0.04 1.68 1.48 2zczA1 LYS 13 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 2zczA1 LYS 13 HE3 -0.02 0.05 0.00 -0.04 2.99 2.99 2zczA1 ALA 14 H 0.03 0.61 0.19 -0.55 8.40 8.68 2zczA1 ALA 14 HA 0.02 0.11 0.53 -0.75 4.34 4.24 2zczA1 ALA 14 HB3 0.01 0.06 -0.05 -0.04 1.41 1.39 2zczA1 LEU 15 H 0.02 0.70 0.31 -0.55 8.37 8.86 2zczA1 LEU 15 HA 0.01 0.13 0.83 -0.75 4.35 4.57 2zczA1 LEU 15 HB2 0.03 -0.04 -0.18 -0.04 1.64 1.40 2zczA1 LEU 15 HB3 0.02 0.00 0.08 -0.04 1.64 1.71 2zczA1 LEU 15 HG 0.07 0.02 -0.22 -0.04 1.64 1.46 2zczA1 LEU 15 HD13 0.08 -0.02 -0.20 -0.04 0.93 0.75 2zczA1 LEU 15 HD23 0.02 0.03 -0.14 -0.04 0.89 0.76 2zczA1 GLU 16 H 0.01 0.24 0.08 -0.55 8.60 8.38 2zczA1 GLU 16 HA 0.00 0.13 0.51 -0.75 4.29 4.18 2zczA1 GLU 16 HB2 -0.00 -0.00 0.18 -0.04 2.09 2.23 2zczA1 GLU 16 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 2zczA1 GLU 16 HG2 0.00 -0.06 -0.00 -0.04 2.34 2.24 2zczA1 GLU 16 HG3 -0.00 0.27 -0.31 -0.04 2.34 2.25 2zczA1 ASP 17 H -0.00 0.15 0.16 -0.55 8.40 8.16 2zczA1 ASP 17 HA -0.00 -0.03 0.89 -0.75 4.63 4.74 2zczA1 ASP 17 HB2 -0.01 0.04 0.12 -0.04 2.71 2.83 2zczA1 ASP 17 HB3 -0.01 0.05 0.10 -0.04 2.70 2.81 2zczA1 GLY 18 H -0.01 0.17 0.19 -0.55 8.43 8.23 2zczA1 GLY 18 HA2 -0.02 -0.01 0.25 -0.51 4.01 3.72 2zczA1 GLY 18 HA3 -0.02 0.04 0.29 -0.51 4.01 3.82 2zczA1 VAL 19 H -0.01 0.27 -0.16 -0.55 8.24 7.79 2zczA1 VAL 19 HA -0.02 0.19 0.64 -0.75 4.13 4.19 2zczA1 VAL 19 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2zczA1 VAL 19 HG13 -0.01 0.01 -0.34 -0.04 0.97 0.58 2zczA1 VAL 19 HG23 -0.00 -0.02 -0.08 -0.04 0.95 0.80 2zczA1 ASN 20 H -0.04 0.61 0.34 -0.55 8.53 8.89 2zczA1 ASN 20 HA -0.07 0.20 0.86 -0.75 4.76 4.99 2zczA1 ASN 20 HB2 -0.09 -0.01 0.17 -0.04 2.88 2.90 2zczA1 ASN 20 HB3 -0.14 -0.04 -0.16 -0.04 2.79 2.41 2zczA1 ASN 20 HD21 -0.08 -0.03 -0.08 -0.04 7.03 6.81 2zczA1 ASN 20 HD22 -0.08 -0.00 -0.02 -0.04 7.74 7.60 2zczA1 VAL 21 H -0.05 0.68 0.22 -0.55 8.24 8.54 2zczA1 VAL 21 HA -0.04 0.21 0.90 -0.75 4.13 4.44 2zczA1 VAL 21 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 2zczA1 VAL 21 HG13 -0.02 -0.01 -0.18 -0.04 0.97 0.72 2zczA1 VAL 21 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.73 2zczA1 ILE 22 H -0.06 0.72 0.31 -0.55 8.25 8.68 2zczA1 ILE 22 HA -0.13 0.22 0.87 -0.75 4.18 4.39 2zczA1 ILE 22 HB -0.08 -0.12 0.17 -0.04 1.89 1.82 2zczA1 ILE 22 HG12 -0.13 0.15 -0.22 -0.04 1.49 1.24 2zczA1 ILE 22 HG13 -0.21 -0.02 -0.12 -0.04 1.21 0.82 2zczA1 ILE 22 HG23 -0.23 0.00 -0.17 -0.04 0.93 0.50 2zczA1 ILE 22 HD13 -0.35 0.00 -0.25 -0.04 0.88 0.24 2zczA1 GLY 23 H -0.09 0.68 0.41 -0.55 8.43 8.89 2zczA1 GLY 23 HA2 0.01 0.19 0.91 -0.51 4.01 4.61 2zczA1 GLY 23 HA3 -0.17 -0.01 0.39 -0.51 4.01 3.72 2zczA1 LEU 24 H 0.11 0.68 0.40 -0.55 8.37 9.01 2zczA1 LEU 24 HA 0.14 0.21 1.04 -0.75 4.35 4.99 2zczA1 LEU 24 HB2 0.12 -0.05 0.00 -0.04 1.64 1.67 2zczA1 LEU 24 HB3 0.11 0.02 -0.04 -0.04 1.64 1.68 2zczA1 LEU 24 HG 0.07 0.05 -0.23 -0.04 1.64 1.50 2zczA1 LEU 24 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 2zczA1 LEU 24 HD23 0.11 -0.01 -0.33 -0.04 0.89 0.62 2zczA1 THR 25 H 0.18 0.39 0.32 -0.55 8.28 8.63 2zczA1 THR 25 HA 0.24 0.27 0.42 -0.75 4.39 4.56 2zczA1 THR 25 HB 0.08 0.13 -0.02 -0.04 4.32 4.47 2zczA1 THR 25 HG23 0.16 0.03 -0.00 -0.04 1.22 1.36 2zczA1 ARG 26 H 0.08 0.37 0.04 -0.55 8.46 8.40 2zczA1 ARG 26 HA 0.04 0.03 0.66 -0.75 4.34 4.32 2zczA1 ARG 26 HB2 0.03 -0.09 -0.22 -0.04 1.90 1.58 2zczA1 ARG 26 HB3 -0.03 0.13 0.11 -0.04 1.80 1.97 2zczA1 ARG 26 HG2 -0.02 -0.04 -0.19 -0.04 1.67 1.38 2zczA1 ARG 26 HG3 -0.00 -0.04 0.00 -0.04 1.67 1.59 2zczA1 ARG 26 HD2 -0.06 0.17 0.06 -0.04 3.22 3.35 2zczA1 ARG 26 HD3 -0.03 -0.07 -0.02 -0.04 3.22 3.05 2zczA1 GLY 27 H 0.02 0.28 0.19 -0.55 8.43 8.37 2zczA1 GLY 27 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.67 2zczA1 GLY 27 HA3 0.00 0.12 0.81 -0.51 4.01 4.44 2zczA1 ALA 28 H 0.00 0.12 0.14 -0.55 8.40 8.11 2zczA1 ALA 28 HA 0.01 0.08 0.50 -0.75 4.34 4.18 2zczA1 ALA 28 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 2zczA1 ASP 29 H 0.01 0.04 -0.21 -0.55 8.40 7.69 2zczA1 ASP 29 HA 0.02 0.18 0.77 -0.75 4.63 4.85 2zczA1 ASP 29 HB2 0.02 -0.01 -0.07 -0.04 2.71 2.61 2zczA1 ASP 29 HB3 0.02 0.02 -0.08 -0.04 2.70 2.62 2zczA1 THR 30 H 0.03 0.19 0.07 -0.55 8.28 8.01 2zczA1 THR 30 HA 0.06 0.25 0.92 -0.75 4.39 4.87 2zczA1 THR 30 HB 0.04 -0.04 0.12 -0.04 4.32 4.40 2zczA1 THR 30 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 2zczA1 ARG 31 H 0.08 0.23 0.15 -0.55 8.46 8.37 2zczA1 ARG 31 HA 0.06 0.14 0.53 -0.75 4.34 4.32 2zczA1 ARG 31 HB2 -0.07 0.10 0.05 -0.04 1.90 1.93 2zczA1 ARG 31 HB3 -0.00 0.03 0.01 -0.04 1.80 1.80 2zczA1 ARG 31 HG2 0.03 -0.06 -0.17 -0.04 1.67 1.43 2zczA1 ARG 31 HG3 0.04 -0.03 -0.23 -0.04 1.67 1.41 2zczA1 ARG 31 HD2 -0.06 0.07 -0.06 -0.04 3.22 3.12 2zczA1 ARG 31 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.06 2zczA1 PHE 32 H 0.12 0.13 0.10 -0.55 8.34 8.14 2zczA1 PHE 32 HA -0.03 0.27 1.00 -0.75 4.62 5.11 2zczA1 PHE 32 HB2 -0.07 0.07 0.02 -0.04 3.15 3.12 2zczA1 PHE 32 HB3 -0.02 -0.04 0.01 -0.04 3.06 2.97 2zczA1 PHE 32 HD2 -0.05 -0.05 -0.20 -0.04 7.28 6.95 2zczA1 PHE 32 HE2 -0.04 -0.01 -0.12 -0.04 7.38 7.17 2zczA1 PHE 32 HZ -0.03 0.01 -0.07 -0.04 7.32 7.20 2zczA1 HIS 33 H -0.15 0.52 0.34 -0.55 8.41 8.58 2zczA1 HIS 33 HA -0.06 0.19 0.91 -0.75 4.63 4.92 2zczA1 HIS 33 HB2 0.05 -0.02 0.08 -0.04 3.26 3.33 2zczA1 HIS 33 HB3 0.05 0.00 0.02 -0.04 3.20 3.23 2zczA1 HIS 33 HD2 0.11 -0.03 -0.35 -0.04 6.97 6.65 2zczA1 HIS 33 HE1 0.07 -0.03 -0.10 -0.04 7.75 7.64 2zczA1 HIS 34 H -0.04 0.25 0.22 -0.55 8.41 8.30 2zczA1 HIS 34 HA 0.15 0.14 0.61 -0.75 4.63 4.77 2zczA1 HIS 34 HB2 0.19 0.11 -0.19 -0.04 3.26 3.33 2zczA1 HIS 34 HB3 -0.05 -0.08 -0.01 -0.04 3.20 3.02 2zczA1 HIS 34 HD2 0.01 -0.04 -0.24 -0.04 6.97 6.65 2zczA1 HIS 34 HE1 0.03 -0.00 -0.00 -0.04 7.75 7.73 2zczA1 SER 35 H -0.40 0.27 0.11 -0.55 8.46 7.89 2zczA1 SER 35 HA -0.19 0.30 0.94 -0.75 4.49 4.78 2zczA1 SER 35 HB2 -0.45 -0.01 -0.08 -0.04 3.95 3.36 2zczA1 SER 35 HB3 -0.19 -0.00 0.09 -0.04 3.93 3.79 2zczA1 GLU 36 H -0.07 0.71 0.26 -0.55 8.60 8.95 2zczA1 GLU 36 HA -0.05 0.13 0.87 -0.75 4.29 4.49 2zczA1 GLU 36 HB2 0.26 -0.01 0.02 -0.04 2.09 2.31 2zczA1 GLU 36 HB3 0.06 -0.02 0.14 -0.04 1.99 2.12 2zczA1 GLU 36 HG2 0.07 -0.03 -0.07 -0.04 2.34 2.28 2zczA1 GLU 36 HG3 0.04 0.09 -0.29 -0.04 2.34 2.15 2zczA1 LYS 37 H -0.03 0.15 0.15 -0.55 8.42 8.14 2zczA1 LYS 37 HA -0.04 0.33 0.77 -0.75 4.32 4.63 2zczA1 LYS 37 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 2zczA1 LYS 37 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2zczA1 LYS 37 HG2 -0.02 -0.10 -0.17 -0.04 1.46 1.12 2zczA1 LYS 37 HG3 -0.03 0.16 -0.11 -0.04 1.46 1.43 2zczA1 LYS 37 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 2zczA1 LYS 37 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.53 2zczA1 LYS 37 HE2 -0.04 0.14 -0.11 -0.04 2.99 2.94 2zczA1 LYS 37 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.77 2zczA1 LEU 38 H -0.02 0.73 0.25 -0.55 8.37 8.79 2zczA1 LEU 38 HA 0.00 0.14 0.93 -0.75 4.35 4.67 2zczA1 LEU 38 HB2 -0.00 -0.06 0.04 -0.04 1.64 1.58 2zczA1 LEU 38 HB3 0.01 0.08 -0.04 -0.04 1.64 1.64 2zczA1 LEU 38 HG 0.00 0.03 -0.31 -0.04 1.64 1.32 2zczA1 LEU 38 HD13 0.01 0.01 -0.21 -0.04 0.93 0.70 2zczA1 LEU 38 HD23 0.01 0.01 -0.26 -0.04 0.89 0.61 2zczA1 ASP 39 H 0.00 0.17 0.15 -0.55 8.40 8.17 2zczA1 ASP 39 HA -0.00 -0.07 0.99 -0.75 4.63 4.80 2zczA1 ASP 39 HB2 -0.00 0.05 0.13 -0.04 2.71 2.84 2zczA1 ASP 39 HB3 -0.00 0.07 0.11 -0.04 2.70 2.83 2zczA1 LYS 40 H -0.00 0.00 -0.03 -0.55 8.42 7.84 2zczA1 LYS 40 HA 0.00 0.11 0.04 -0.75 4.32 3.72 2zczA1 LYS 40 HB2 -0.00 -0.16 -0.30 -0.04 1.87 1.37 2zczA1 LYS 40 HB3 -0.00 0.01 -0.05 -0.04 1.79 1.71 2zczA1 LYS 40 HG2 0.00 0.00 -0.38 -0.04 1.46 1.04 2zczA1 LYS 40 HG3 0.00 0.03 -0.32 -0.04 1.46 1.13 2zczA1 LYS 40 HD2 -0.00 -0.05 -0.18 -0.04 1.69 1.41 2zczA1 LYS 40 HD3 -0.00 0.07 -0.29 -0.04 1.68 1.41 2zczA1 LYS 40 HE2 -0.00 0.12 -0.06 -0.04 2.99 3.01 2zczA1 LYS 40 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2zczA1 GLY 41 H 0.01 0.74 0.24 -0.55 8.43 8.86 2zczA1 GLY 41 HA2 -0.00 0.01 0.39 -0.51 4.01 3.89 2zczA1 GLY 41 HA3 -0.00 0.05 0.58 -0.51 4.01 4.13 2zczA1 GLU 42 H 0.00 0.47 -0.32 -0.55 8.60 8.21 2zczA1 GLU 42 HA 0.01 0.09 0.66 -0.75 4.29 4.28 2zczA1 GLU 42 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 2zczA1 GLU 42 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 2zczA1 GLU 42 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 2zczA1 GLU 42 HG3 0.00 0.12 -0.11 -0.04 2.34 2.31 2zczA1 VAL 43 H 0.01 0.19 0.22 -0.55 8.24 8.11 2zczA1 VAL 43 HA 0.03 0.35 1.11 -0.75 4.13 4.87 2zczA1 VAL 43 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 2zczA1 VAL 43 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.71 2zczA1 VAL 43 HG23 0.03 0.02 -0.19 -0.04 0.95 0.76 2zczA1 LEU 44 H 0.03 0.68 0.34 -0.55 8.37 8.88 2zczA1 LEU 44 HA 0.01 0.15 0.86 -0.75 4.35 4.62 2zczA1 LEU 44 HB2 0.01 0.02 -0.08 -0.04 1.64 1.55 2zczA1 LEU 44 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 2zczA1 LEU 44 HG 0.01 0.02 -0.32 -0.04 1.64 1.30 2zczA1 LEU 44 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 2zczA1 LEU 44 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2zczA1 ILE 45 H 0.00 0.24 0.08 -0.55 8.25 8.02 2zczA1 ILE 45 HA 0.08 0.31 1.05 -0.75 4.18 4.87 2zczA1 ILE 45 HB -0.06 -0.01 0.18 -0.04 1.89 1.95 2zczA1 ILE 45 HG12 0.00 0.02 -0.04 -0.04 1.49 1.43 2zczA1 ILE 45 HG13 0.05 -0.01 -0.21 -0.04 1.21 1.00 2zczA1 ILE 45 HG23 -0.06 0.00 -0.09 -0.04 0.93 0.74 2zczA1 ILE 45 HD13 -0.01 -0.00 -0.10 -0.04 0.88 0.73 2zczA1 ALA 46 H 0.05 0.66 0.25 -0.55 8.40 8.82 2zczA1 ALA 46 HA -0.02 0.16 0.97 -0.75 4.34 4.70 2zczA1 ALA 46 HB3 -0.04 0.00 -0.09 -0.04 1.41 1.24 2zczA1 GLN 47 H -0.01 0.11 0.16 -0.55 8.47 8.18 2zczA1 GLN 47 HA 0.05 0.16 0.81 -0.75 4.36 4.63 2zczA1 GLN 47 HB2 0.02 -0.13 0.07 -0.04 2.15 2.07 2zczA1 GLN 47 HB3 0.07 0.34 0.05 -0.04 2.02 2.44 2zczA1 GLN 47 HG2 0.11 0.12 -0.11 -0.04 2.40 2.48 2zczA1 GLN 47 HG3 -0.01 -0.10 -0.08 -0.04 2.39 2.16 2zczA1 GLN 47 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 2zczA1 GLN 47 HE22 0.05 0.10 -0.05 -0.04 7.69 7.74 2zczA1 PHE 48 H 0.05 0.45 0.23 -0.55 8.34 8.51 2zczA1 PHE 48 HA 0.06 0.14 0.75 -0.75 4.62 4.82 2zczA1 PHE 48 HB2 0.03 -0.05 0.11 -0.04 3.15 3.20 2zczA1 PHE 48 HB3 0.03 0.07 0.10 -0.04 3.06 3.22 2zczA1 PHE 48 HD2 0.03 0.04 -0.14 -0.04 7.28 7.17 2zczA1 PHE 48 HE2 -0.00 -0.11 -0.25 -0.04 7.38 6.97 2zczA1 PHE 48 HZ -0.00 -0.03 -0.09 -0.04 7.32 7.16 2zczA1 THR 49 H 0.22 0.64 0.29 -0.55 8.28 8.88 2zczA1 THR 49 HA 0.10 0.23 0.82 -0.75 4.39 4.78 2zczA1 THR 49 HB 0.10 -0.05 0.10 -0.04 4.32 4.43 2zczA1 THR 49 HG23 0.07 0.09 -0.34 -0.04 1.22 1.00 2zczA1 GLU 50 H 0.04 0.18 0.14 -0.55 8.60 8.42 2zczA1 GLU 50 HA -0.06 0.11 0.41 -0.75 4.29 4.00 2zczA1 GLU 50 HB2 -0.11 -0.03 0.08 -0.04 2.09 2.00 2zczA1 GLU 50 HB3 -0.29 0.04 0.05 -0.04 1.99 1.75 2zczA1 GLU 50 HG2 -0.05 0.03 0.07 -0.04 2.34 2.35 2zczA1 GLU 50 HG3 -0.00 -0.02 0.10 -0.04 2.34 2.38 2zczA1 HIS 51 H 0.10 -0.03 -0.37 -0.55 8.41 7.56 2zczA1 HIS 51 HA -0.04 0.28 0.92 -0.75 4.63 5.03 2zczA1 HIS 51 HB2 -0.12 -0.02 -0.01 -0.04 3.26 3.07 2zczA1 HIS 51 HB3 -0.30 0.02 0.04 -0.04 3.20 2.91 2zczA1 HIS 51 HD2 -0.09 0.03 0.01 -0.04 6.97 6.88 2zczA1 HIS 51 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 2zczA1 THR 52 H 0.13 0.14 -0.16 -0.55 8.28 7.84 2zczA1 THR 52 HA 0.29 0.41 0.98 -0.75 4.39 5.30 2zczA1 THR 52 HB 0.20 -0.03 0.17 -0.04 4.32 4.62 2zczA1 THR 52 HG23 0.22 -0.01 -0.04 -0.04 1.22 1.34 2zczA1 SER 53 H 0.18 0.43 0.12 -0.55 8.46 8.64 2zczA1 SER 53 HA 0.14 0.16 0.91 -0.75 4.49 4.95 2zczA1 SER 53 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 2zczA1 SER 53 HB3 0.03 0.01 -0.05 -0.04 3.93 3.88 2zczA1 ALA 54 H 0.25 0.27 0.13 -0.55 8.40 8.51 2zczA1 ALA 54 HA 0.30 0.11 0.49 -0.75 4.34 4.49 2zczA1 ALA 54 HB3 0.09 0.03 -0.06 -0.04 1.41 1.44 2zczA1 ILE 55 H 0.22 0.28 0.11 -0.55 8.25 8.30 2zczA1 ILE 55 HA 0.05 0.34 1.01 -0.75 4.18 4.83 2zczA1 ILE 55 HB 0.01 -0.03 -0.00 -0.04 1.89 1.83 2zczA1 ILE 55 HG12 -0.04 0.03 -0.16 -0.04 1.49 1.27 2zczA1 ILE 55 HG13 0.05 -0.12 -0.64 -0.04 1.21 0.46 2zczA1 ILE 55 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.56 2zczA1 ILE 55 HD13 -0.58 0.03 -0.27 -0.04 0.88 0.01 2zczA1 LYS 56 H 0.00 0.62 0.30 -0.55 8.42 8.79 2zczA1 LYS 56 HA 0.01 0.15 0.86 -0.75 4.32 4.59 2zczA1 LYS 56 HB2 0.01 -0.01 -0.07 -0.04 1.87 1.76 2zczA1 LYS 56 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.76 2zczA1 LYS 56 HG2 -0.03 0.03 -0.28 -0.04 1.46 1.14 2zczA1 LYS 56 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.42 2zczA1 LYS 56 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.55 2zczA1 LYS 56 HD3 -0.06 -0.03 -0.11 -0.04 1.68 1.45 2zczA1 LYS 56 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 2zczA1 LYS 56 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2zczA1 VAL 57 H -0.01 0.23 0.14 -0.55 8.24 8.04 2zczA1 VAL 57 HA -0.03 0.34 1.15 -0.75 4.13 4.83 2zczA1 VAL 57 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 2zczA1 VAL 57 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.67 2zczA1 VAL 57 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.66 2zczA1 ARG 58 H -0.05 0.69 0.28 -0.55 8.46 8.82 2zczA1 ARG 58 HA -0.03 0.14 0.94 -0.75 4.34 4.64 2zczA1 ARG 58 HB2 -0.05 -0.00 -0.02 -0.04 1.90 1.78 2zczA1 ARG 58 HB3 -0.06 0.00 0.15 -0.04 1.80 1.85 2zczA1 ARG 58 HG2 -0.03 0.02 -0.24 -0.04 1.67 1.37 2zczA1 ARG 58 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 2zczA1 ARG 58 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.10 2zczA1 ARG 58 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 2zczA1 GLY 59 H -0.02 0.12 0.05 -0.55 8.43 8.03 2zczA1 GLY 59 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.81 2zczA1 GLY 59 HA3 -0.01 0.21 0.81 -0.51 4.01 4.50 2zczA1 LYS 60 H -0.00 0.13 0.07 -0.55 8.42 8.06 2zczA1 LYS 60 HA 0.01 0.03 0.46 -0.75 4.32 4.06 2zczA1 LYS 60 HB2 0.01 0.01 0.08 -0.04 1.87 1.93 2zczA1 LYS 60 HB3 0.01 -0.06 0.00 -0.04 1.79 1.70 2zczA1 LYS 60 HG2 0.03 0.01 -0.18 -0.04 1.46 1.27 2zczA1 LYS 60 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.39 2zczA1 LYS 60 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2zczA1 LYS 60 HD3 0.01 0.09 -0.12 -0.04 1.68 1.62 2zczA1 LYS 60 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2zczA1 LYS 60 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 2zczA1 ALA 61 H 0.02 0.19 0.30 -0.55 8.40 8.36 2zczA1 ALA 61 HA 0.05 0.21 0.93 -0.75 4.34 4.77 2zczA1 ALA 61 HB3 0.01 0.01 -0.22 -0.04 1.41 1.17 2zczA1 TYR 62 H 0.16 0.64 0.32 -0.55 8.29 8.85 2zczA1 TYR 62 HA 0.00 0.16 1.06 -0.75 4.56 5.03 2zczA1 TYR 62 HB2 0.00 -0.00 0.09 -0.04 3.06 3.11 2zczA1 TYR 62 HB3 0.00 -0.02 0.21 -0.04 2.98 3.13 2zczA1 TYR 62 HD2 0.01 -0.05 -0.09 -0.04 7.15 6.97 2zczA1 TYR 62 HE2 0.01 -0.02 -0.11 -0.04 6.85 6.68 2zczA1 ILE 63 H -0.39 0.73 0.35 -0.55 8.25 8.39 2zczA1 ILE 63 HA -0.10 0.35 1.13 -0.75 4.18 4.81 2zczA1 ILE 63 HB -0.12 -0.00 0.19 -0.04 1.89 1.91 2zczA1 ILE 63 HG12 -0.04 0.02 -0.12 -0.04 1.49 1.32 2zczA1 ILE 63 HG13 -0.04 -0.11 -0.48 -0.04 1.21 0.54 2zczA1 ILE 63 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.65 2zczA1 ILE 63 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 2zczA1 GLN 64 H -0.09 0.53 0.38 -0.55 8.47 8.75 2zczA1 GLN 64 HA -0.15 0.26 1.06 -0.75 4.36 4.78 2zczA1 GLN 64 HB2 -0.00 -0.08 0.14 -0.04 2.15 2.17 2zczA1 GLN 64 HB3 -0.04 0.08 0.02 -0.04 2.02 2.04 2zczA1 GLN 64 HG2 -0.04 0.03 -0.05 -0.04 2.40 2.29 2zczA1 GLN 64 HG3 -0.09 -0.06 -0.25 -0.04 2.39 1.95 2zczA1 GLN 64 HE21 0.18 -0.00 -0.07 -0.04 6.97 7.04 2zczA1 GLN 64 HE22 0.32 -0.01 -0.08 -0.04 7.69 7.88 2zczA1 THR 65 H -0.10 0.76 0.35 -0.55 8.28 8.74 2zczA1 THR 65 HA -0.22 0.27 0.77 -0.75 4.39 4.45 2zczA1 THR 65 HB -0.19 -0.02 0.24 -0.04 4.32 4.31 2zczA1 THR 65 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.04 2zczA1 ARG 66 H -0.28 0.21 0.20 -0.55 8.46 8.04 2zczA1 ARG 66 HA -0.13 0.13 0.48 -0.75 4.34 4.06 2zczA1 ARG 66 HB2 -0.22 0.03 0.18 -0.04 1.90 1.85 2zczA1 ARG 66 HB3 -0.39 -0.04 0.13 -0.04 1.80 1.46 2zczA1 ARG 66 HG2 -0.02 -0.01 -0.08 -0.04 1.67 1.52 2zczA1 ARG 66 HG3 -0.05 0.03 0.09 -0.04 1.67 1.70 2zczA1 ARG 66 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 2zczA1 ARG 66 HD3 -0.09 0.01 0.04 -0.04 3.22 3.14 2zczA1 HIS 67 H -0.18 0.03 -0.36 -0.55 8.41 7.36 2zczA1 HIS 67 HA -0.03 0.13 0.55 -0.75 4.63 4.52 2zczA1 HIS 67 HB2 -0.03 0.02 -0.03 -0.04 3.26 3.18 2zczA1 HIS 67 HB3 -0.02 -0.00 0.09 -0.04 3.20 3.23 2zczA1 HIS 67 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.92 2zczA1 HIS 67 HE1 -0.02 0.03 -0.03 -0.04 7.75 7.68 2zczA1 GLY 68 H -0.02 0.43 -0.21 -0.55 8.43 8.09 2zczA1 GLY 68 HA2 -0.01 0.07 0.24 -0.51 4.01 3.80 2zczA1 GLY 68 HA3 0.01 0.27 1.01 -0.51 4.01 4.79 2zczA1 VAL 69 H -0.03 0.67 0.34 -0.55 8.24 8.66 2zczA1 VAL 69 HA -0.18 0.29 0.99 -0.75 4.13 4.48 2zczA1 VAL 69 HB -0.03 -0.06 0.10 -0.04 2.12 2.09 2zczA1 VAL 69 HG13 -0.26 0.01 -0.16 -0.04 0.97 0.52 2zczA1 VAL 69 HG23 -0.01 -0.00 -0.09 -0.04 0.95 0.81 2zczA1 ILE 70 H -0.22 0.70 0.37 -0.55 8.25 8.55 2zczA1 ILE 70 HA -0.06 0.16 0.79 -0.75 4.18 4.31 2zczA1 ILE 70 HB -0.08 -0.02 0.14 -0.04 1.89 1.89 2zczA1 ILE 70 HG12 -0.03 0.04 0.07 -0.04 1.49 1.53 2zczA1 ILE 70 HG13 -0.04 -0.03 -0.43 -0.04 1.21 0.66 2zczA1 ILE 70 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2zczA1 ILE 70 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 2zczA1 GLU 71 H -0.02 0.59 0.12 -0.55 8.60 8.75 2zczA1 GLU 71 HA 0.03 0.15 1.06 -0.75 4.29 4.77 2zczA1 GLU 71 HB2 0.18 -0.02 -0.03 -0.04 2.09 2.17 2zczA1 GLU 71 HB3 0.08 -0.04 0.14 -0.04 1.99 2.13 2zczA1 GLU 71 HG2 0.11 0.18 -0.25 -0.04 2.34 2.33 2zczA1 GLU 71 HG3 0.30 0.01 0.00 -0.04 2.34 2.60 2zczA1 SER 72 H 0.03 0.50 0.22 -0.55 8.46 8.66 2zczA1 SER 72 HA 0.01 -0.01 0.49 -0.75 4.49 4.23 2zczA1 SER 72 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 2zczA1 SER 72 HB3 0.01 0.02 0.05 -0.04 3.93 3.98 2zczA1 GLU 73 H 0.01 0.12 0.22 -0.55 8.60 8.40 2zczA1 GLU 73 HA 0.01 0.01 0.34 -0.75 4.29 3.90 2zczA1 GLU 73 HB2 0.02 0.16 -0.12 -0.04 2.09 2.11 2zczA1 GLU 73 HB3 0.01 0.00 0.18 -0.04 1.99 2.15 2zczA1 GLU 73 HG2 0.01 0.02 0.04 -0.04 2.34 2.36 2zczA1 GLU 73 HG3 0.01 -0.12 -0.14 -0.04 2.34 2.04 2zczA1 GLY 74 H 0.02 0.42 -0.32 -0.55 8.43 8.01 2zczA1 GLY 74 HA2 0.03 0.13 0.74 -0.51 4.01 4.39 2zczA1 GLY 74 HA3 0.05 -0.06 0.20 -0.51 4.01 3.69 2zczA1 LYS 75 H 0.07 0.09 0.11 -0.55 8.42 8.13 2zczA1 LYS 75 HA 0.02 0.09 0.35 -0.75 4.32 4.04 2zczA1 LYS 75 HB2 0.08 -0.03 0.11 -0.04 1.87 1.99 2zczA1 LYS 75 HB3 0.05 0.02 -0.13 -0.04 1.79 1.69 2zczA1 LYS 75 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 2zczA1 LYS 75 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 2zczA1 LYS 75 HD2 0.02 0.00 -0.02 -0.04 1.69 1.66 2zczA1 LYS 75 HD3 0.02 0.04 -0.07 -0.04 1.68 1.63 2zczA1 LYS 75 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 2zczA1 LYS 75 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2zczA1 LYS 76 H 0.01 0.26 0.20 -0.55 8.42 8.34 2zczA1 LYS 76 HA -0.02 0.29 0.76 -0.75 4.32 4.60 2zczA1 LYS 76 HB2 -0.00 -0.02 0.19 -0.04 1.87 2.00 2zczA1 LYS 76 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 2zczA1 LYS 76 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.42 2zczA1 LYS 76 HG3 0.00 0.08 -0.34 -0.04 1.46 1.16 2zczA1 LYS 76 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2zczA1 LYS 76 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2zczA1 LYS 76 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2zczA1 LYS 76 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2zczA1 ALA 77 H -0.01 0.66 0.26 -0.55 8.40 8.76 2zczA1 ALA 77 HA 0.00 0.11 0.95 -0.75 4.34 4.64 2zczA1 ALA 77 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2zczA1 ALA 78 H 0.00 0.11 0.18 -0.55 8.40 8.14 2zczA1 ALA 78 HA 0.01 0.27 0.76 -0.75 4.34 4.62 2zczA1 ALA 78 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 2zczA1 ALA 79 H 0.03 0.42 -0.05 -0.55 8.40 8.25 2zczA1 ALA 79 HA 0.01 0.06 0.14 -0.75 4.34 3.81 2zczA1 ALA 79 HB3 0.01 0.05 -0.05 -0.04 1.41 1.38