============================================================================= 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 45.590 38.431 26.879 -99.200 -91.000 PHE 26 1.000 25.866 30.911 18.588 -99.200 -91.000 HIS 27 0.900 32.871 33.922 15.623 -99.200 -91.000 HIS 28 0.900 33.798 28.049 18.408 -99.200 -91.000 PHE 42 1.000 37.365 41.617 22.474 -99.200 -91.000 HIS 45 0.900 37.296 36.374 10.473 -99.200 -91.000 TYR 56 0.840 39.709 35.066 38.468 -99.200 -91.000 HIS 61 0.900 39.026 48.033 30.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zczD1 SER 7 HA 0.08 -0.10 0.22 -0.75 4.49 3.93 2zczD1 SER 7 HB2 0.07 -0.06 0.07 -0.04 3.95 3.99 2zczD1 SER 7 HB3 0.10 -0.01 0.01 -0.04 3.93 3.98 2zczD1 ASP 8 H 0.14 0.04 0.12 -0.55 8.40 8.15 2zczD1 ASP 8 HA 0.08 0.09 0.52 -0.75 4.63 4.57 2zczD1 ASP 8 HB2 0.19 -0.02 0.16 -0.04 2.71 3.00 2zczD1 ASP 8 HB3 0.19 0.01 0.05 -0.04 2.70 2.91 2zczD1 PHE 9 H -0.25 0.18 0.27 -0.55 8.34 7.98 2zczD1 PHE 9 HA -0.11 0.16 0.74 -0.75 4.62 4.66 2zczD1 PHE 9 HB2 -0.05 -0.00 -0.20 -0.04 3.15 2.86 2zczD1 PHE 9 HB3 -0.02 0.07 -0.18 -0.04 3.06 2.88 2zczD1 PHE 9 HD2 -0.01 0.10 -0.22 -0.04 7.28 7.11 2zczD1 PHE 9 HE2 -0.00 -0.00 -0.09 -0.04 7.38 7.24 2zczD1 PHE 9 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.20 2zczD1 VAL 10 H 0.06 0.63 0.33 -0.55 8.24 8.72 2zczD1 VAL 10 HA -0.14 0.24 1.03 -0.75 4.13 4.51 2zczD1 VAL 10 HB -0.12 -0.01 0.04 -0.04 2.12 1.99 2zczD1 VAL 10 HG13 -0.06 0.00 -0.16 -0.04 0.97 0.72 2zczD1 VAL 10 HG23 -0.14 -0.02 -0.19 -0.04 0.95 0.55 2zczD1 VAL 11 H -0.02 0.79 0.41 -0.55 8.24 8.87 2zczD1 VAL 11 HA 0.09 0.21 1.05 -0.75 4.13 4.73 2zczD1 VAL 11 HB 0.06 -0.09 0.21 -0.04 2.12 2.27 2zczD1 VAL 11 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.89 2zczD1 VAL 11 HG23 0.22 0.01 -0.08 -0.04 0.95 1.05 2zczD1 ILE 12 H 0.04 0.78 0.32 -0.55 8.25 8.84 2zczD1 ILE 12 HA 0.02 0.24 1.00 -0.75 4.18 4.69 2zczD1 ILE 12 HB 0.01 -0.04 0.11 -0.04 1.89 1.93 2zczD1 ILE 12 HG12 -0.02 0.00 -0.17 -0.04 1.49 1.27 2zczD1 ILE 12 HG13 -0.01 -0.01 -0.62 -0.04 1.21 0.52 2zczD1 ILE 12 HG23 0.01 -0.01 -0.31 -0.04 0.93 0.58 2zczD1 ILE 12 HD13 -0.02 0.00 -0.19 -0.04 0.88 0.63 2zczD1 LYS 13 H 0.11 0.69 0.29 -0.55 8.42 8.95 2zczD1 LYS 13 HA 0.05 0.29 1.03 -0.75 4.32 4.93 2zczD1 LYS 13 HB2 0.12 -0.04 0.02 -0.04 1.87 1.93 2zczD1 LYS 13 HB3 0.16 -0.09 0.16 -0.04 1.79 1.97 2zczD1 LYS 13 HG2 0.03 0.12 -0.23 -0.04 1.46 1.33 2zczD1 LYS 13 HG3 0.03 0.09 -0.13 -0.04 1.46 1.40 2zczD1 LYS 13 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 2zczD1 LYS 13 HD3 -0.04 -0.06 -0.07 -0.04 1.68 1.47 2zczD1 LYS 13 HE2 -0.01 0.07 0.01 -0.04 2.99 3.02 2zczD1 LYS 13 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 2zczD1 ALA 14 H 0.02 0.72 0.20 -0.55 8.40 8.80 2zczD1 ALA 14 HA 0.02 0.10 0.54 -0.75 4.34 4.24 2zczD1 ALA 14 HB3 0.01 0.04 -0.04 -0.04 1.41 1.37 2zczD1 LEU 15 H 0.02 0.71 0.33 -0.55 8.37 8.88 2zczD1 LEU 15 HA 0.01 0.14 0.87 -0.75 4.35 4.61 2zczD1 LEU 15 HB2 0.02 -0.03 -0.17 -0.04 1.64 1.42 2zczD1 LEU 15 HB3 0.02 -0.03 0.09 -0.04 1.64 1.68 2zczD1 LEU 15 HG 0.06 0.02 -0.21 -0.04 1.64 1.46 2zczD1 LEU 15 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.77 2zczD1 LEU 15 HD23 0.02 0.02 -0.17 -0.04 0.89 0.72 2zczD1 GLU 16 H 0.01 0.27 0.10 -0.55 8.60 8.43 2zczD1 GLU 16 HA 0.00 0.13 0.52 -0.75 4.29 4.19 2zczD1 GLU 16 HB2 -0.00 -0.00 0.18 -0.04 2.09 2.22 2zczD1 GLU 16 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 2zczD1 GLU 16 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.25 2zczD1 GLU 16 HG3 -0.01 0.28 -0.37 -0.04 2.34 2.20 2zczD1 ASP 17 H -0.00 0.15 0.15 -0.55 8.40 8.15 2zczD1 ASP 17 HA -0.00 -0.05 0.83 -0.75 4.63 4.65 2zczD1 ASP 17 HB2 -0.01 0.04 0.12 -0.04 2.71 2.83 2zczD1 ASP 17 HB3 -0.01 0.05 0.07 -0.04 2.70 2.78 2zczD1 GLY 18 H -0.01 0.15 0.21 -0.55 8.43 8.24 2zczD1 GLY 18 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 2zczD1 GLY 18 HA3 -0.02 0.05 0.35 -0.51 4.01 3.89 2zczD1 VAL 19 H -0.01 0.34 -0.04 -0.55 8.24 7.98 2zczD1 VAL 19 HA -0.02 0.21 0.71 -0.75 4.13 4.27 2zczD1 VAL 19 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 2zczD1 VAL 19 HG13 -0.01 0.01 -0.35 -0.04 0.97 0.58 2zczD1 VAL 19 HG23 -0.00 -0.01 -0.10 -0.04 0.95 0.80 2zczD1 ASN 20 H -0.05 0.60 0.30 -0.55 8.53 8.84 2zczD1 ASN 20 HA -0.07 0.18 0.76 -0.75 4.76 4.87 2zczD1 ASN 20 HB2 -0.09 0.02 0.17 -0.04 2.88 2.94 2zczD1 ASN 20 HB3 -0.14 -0.04 -0.13 -0.04 2.79 2.44 2zczD1 ASN 20 HD21 -0.09 -0.03 -0.08 -0.04 7.03 6.80 2zczD1 ASN 20 HD22 -0.08 0.01 -0.03 -0.04 7.74 7.59 2zczD1 VAL 21 H -0.06 0.70 0.21 -0.55 8.24 8.55 2zczD1 VAL 21 HA -0.05 0.21 0.92 -0.75 4.13 4.45 2zczD1 VAL 21 HB -0.01 -0.03 0.15 -0.04 2.12 2.18 2zczD1 VAL 21 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 2zczD1 VAL 21 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 2zczD1 ILE 22 H -0.06 0.80 0.31 -0.55 8.25 8.75 2zczD1 ILE 22 HA -0.14 0.22 0.89 -0.75 4.18 4.40 2zczD1 ILE 22 HB -0.09 -0.08 0.16 -0.04 1.89 1.83 2zczD1 ILE 22 HG12 -0.36 -0.01 -0.15 -0.04 1.49 0.93 2zczD1 ILE 22 HG13 -0.16 -0.05 -0.46 -0.04 1.21 0.49 2zczD1 ILE 22 HG23 -0.20 -0.00 -0.19 -0.04 0.93 0.50 2zczD1 ILE 22 HD13 -0.16 -0.01 -0.14 -0.04 0.88 0.53 2zczD1 GLY 23 H -0.09 0.69 0.40 -0.55 8.43 8.88 2zczD1 GLY 23 HA2 -0.01 0.20 0.97 -0.51 4.01 4.66 2zczD1 GLY 23 HA3 -0.19 -0.01 0.39 -0.51 4.01 3.69 2zczD1 LEU 24 H 0.09 0.74 0.38 -0.55 8.37 9.04 2zczD1 LEU 24 HA 0.13 0.22 1.03 -0.75 4.35 4.98 2zczD1 LEU 24 HB2 0.11 -0.06 -0.01 -0.04 1.64 1.65 2zczD1 LEU 24 HB3 0.11 0.01 -0.05 -0.04 1.64 1.67 2zczD1 LEU 24 HG 0.07 0.03 -0.27 -0.04 1.64 1.43 2zczD1 LEU 24 HD13 0.07 -0.01 -0.18 -0.04 0.93 0.76 2zczD1 LEU 24 HD23 0.11 -0.01 -0.32 -0.04 0.89 0.63 2zczD1 THR 25 H 0.18 0.38 0.32 -0.55 8.28 8.61 2zczD1 THR 25 HA 0.25 0.25 0.39 -0.75 4.39 4.53 2zczD1 THR 25 HB 0.09 0.13 0.00 -0.04 4.32 4.49 2zczD1 THR 25 HG23 0.16 0.03 -0.01 -0.04 1.22 1.35 2zczD1 ARG 26 H 0.09 0.43 0.10 -0.55 8.46 8.52 2zczD1 ARG 26 HA 0.04 0.03 0.63 -0.75 4.34 4.29 2zczD1 ARG 26 HB2 0.04 -0.09 -0.26 -0.04 1.90 1.55 2zczD1 ARG 26 HB3 -0.03 0.12 0.07 -0.04 1.80 1.91 2zczD1 ARG 26 HG2 -0.02 -0.04 -0.19 -0.04 1.67 1.38 2zczD1 ARG 26 HG3 -0.00 -0.04 0.00 -0.04 1.67 1.59 2zczD1 ARG 26 HD2 -0.06 0.16 0.05 -0.04 3.22 3.33 2zczD1 ARG 26 HD3 -0.03 -0.08 -0.02 -0.04 3.22 3.05 2zczD1 GLY 27 H 0.02 0.25 0.18 -0.55 8.43 8.33 2zczD1 GLY 27 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 2zczD1 GLY 27 HA3 0.01 0.13 0.84 -0.51 4.01 4.47 2zczD1 ALA 28 H 0.00 0.11 0.15 -0.55 8.40 8.12 2zczD1 ALA 28 HA 0.01 0.07 0.42 -0.75 4.34 4.09 2zczD1 ALA 28 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 2zczD1 ASP 29 H 0.02 0.03 -0.19 -0.55 8.40 7.71 2zczD1 ASP 29 HA 0.02 0.17 0.73 -0.75 4.63 4.79 2zczD1 ASP 29 HB2 0.02 -0.01 -0.06 -0.04 2.71 2.62 2zczD1 ASP 29 HB3 0.02 0.01 -0.06 -0.04 2.70 2.63 2zczD1 THR 30 H 0.03 0.19 0.08 -0.55 8.28 8.03 2zczD1 THR 30 HA 0.06 0.25 0.89 -0.75 4.39 4.83 2zczD1 THR 30 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 2zczD1 THR 30 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.10 2zczD1 ARG 31 H 0.08 0.26 0.19 -0.55 8.46 8.44 2zczD1 ARG 31 HA 0.07 0.13 0.50 -0.75 4.34 4.29 2zczD1 ARG 31 HB2 -0.04 0.02 0.11 -0.04 1.90 1.95 2zczD1 ARG 31 HB3 0.01 0.04 -0.14 -0.04 1.80 1.67 2zczD1 ARG 31 HG2 0.03 -0.06 -0.16 -0.04 1.67 1.44 2zczD1 ARG 31 HG3 0.02 0.03 -0.45 -0.04 1.67 1.23 2zczD1 ARG 31 HD2 -0.09 0.12 -0.07 -0.04 3.22 3.14 2zczD1 ARG 31 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.05 2zczD1 PHE 32 H 0.13 0.13 0.12 -0.55 8.34 8.17 2zczD1 PHE 32 HA -0.02 0.27 0.99 -0.75 4.62 5.10 2zczD1 PHE 32 HB2 -0.07 0.09 0.03 -0.04 3.15 3.16 2zczD1 PHE 32 HB3 -0.02 -0.04 0.00 -0.04 3.06 2.96 2zczD1 PHE 32 HD2 -0.04 -0.04 -0.21 -0.04 7.28 6.94 2zczD1 PHE 32 HE2 -0.03 -0.01 -0.13 -0.04 7.38 7.17 2zczD1 PHE 32 HZ -0.02 0.01 -0.08 -0.04 7.32 7.19 2zczD1 HIS 33 H -0.08 0.51 0.37 -0.55 8.41 8.66 2zczD1 HIS 33 HA -0.05 0.17 0.86 -0.75 4.63 4.86 2zczD1 HIS 33 HB2 0.04 -0.02 0.08 -0.04 3.26 3.32 2zczD1 HIS 33 HB3 0.05 0.01 0.01 -0.04 3.20 3.22 2zczD1 HIS 33 HD2 0.11 -0.02 -0.36 -0.04 6.97 6.65 2zczD1 HIS 33 HE1 0.06 -0.03 -0.11 -0.04 7.75 7.63 2zczD1 HIS 34 H -0.02 0.25 0.25 -0.55 8.41 8.35 2zczD1 HIS 34 HA 0.16 0.14 0.60 -0.75 4.63 4.77 2zczD1 HIS 34 HB2 0.19 0.11 -0.18 -0.04 3.26 3.33 2zczD1 HIS 34 HB3 -0.07 -0.07 0.00 -0.04 3.20 3.02 2zczD1 HIS 34 HD2 0.01 -0.03 -0.21 -0.04 6.97 6.69 2zczD1 HIS 34 HE1 0.03 -0.00 0.00 -0.04 7.75 7.74 2zczD1 SER 35 H -0.40 0.27 0.11 -0.55 8.46 7.89 2zczD1 SER 35 HA -0.22 0.29 0.82 -0.75 4.49 4.62 2zczD1 SER 35 HB2 -0.46 -0.02 -0.08 -0.04 3.95 3.35 2zczD1 SER 35 HB3 -0.21 -0.01 0.08 -0.04 3.93 3.75 2zczD1 GLU 36 H -0.10 0.73 0.24 -0.55 8.60 8.92 2zczD1 GLU 36 HA -0.08 0.13 0.90 -0.75 4.29 4.48 2zczD1 GLU 36 HB2 0.25 -0.02 0.02 -0.04 2.09 2.30 2zczD1 GLU 36 HB3 0.05 -0.02 0.13 -0.04 1.99 2.11 2zczD1 GLU 36 HG2 0.07 -0.03 -0.05 -0.04 2.34 2.29 2zczD1 GLU 36 HG3 0.04 0.12 -0.25 -0.04 2.34 2.21 2zczD1 LYS 37 H -0.04 0.15 0.14 -0.55 8.42 8.11 2zczD1 LYS 37 HA -0.04 0.30 0.72 -0.75 4.32 4.54 2zczD1 LYS 37 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.88 2zczD1 LYS 37 HB3 -0.02 -0.05 -0.06 -0.04 1.79 1.63 2zczD1 LYS 37 HG2 -0.02 -0.07 -0.07 -0.04 1.46 1.25 2zczD1 LYS 37 HG3 -0.03 0.08 -0.09 -0.04 1.46 1.38 2zczD1 LYS 37 HD2 -0.06 -0.02 -0.13 -0.04 1.69 1.44 2zczD1 LYS 37 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.54 2zczD1 LYS 37 HE2 -0.04 0.03 -0.08 -0.04 2.99 2.86 2zczD1 LYS 37 HE3 -0.06 0.01 -0.11 -0.04 2.99 2.79 2zczD1 LEU 38 H -0.02 0.80 0.28 -0.55 8.37 8.89 2zczD1 LEU 38 HA 0.00 0.13 0.89 -0.75 4.35 4.61 2zczD1 LEU 38 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.62 2zczD1 LEU 38 HB3 0.00 0.07 -0.05 -0.04 1.64 1.63 2zczD1 LEU 38 HG -0.00 0.02 -0.32 -0.04 1.64 1.30 2zczD1 LEU 38 HD13 0.01 0.01 -0.22 -0.04 0.93 0.69 2zczD1 LEU 38 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 2zczD1 ASP 39 H -0.00 0.17 0.12 -0.55 8.40 8.15 2zczD1 ASP 39 HA -0.00 -0.08 1.00 -0.75 4.63 4.80 2zczD1 ASP 39 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 2zczD1 ASP 39 HB3 -0.00 0.06 0.09 -0.04 2.70 2.81 2zczD1 LYS 40 H -0.00 0.01 -0.01 -0.55 8.42 7.87 2zczD1 LYS 40 HA 0.00 0.10 -0.07 -0.75 4.32 3.59 2zczD1 LYS 40 HB2 -0.00 -0.14 -0.19 -0.04 1.87 1.50 2zczD1 LYS 40 HB3 -0.00 0.02 -0.03 -0.04 1.79 1.74 2zczD1 LYS 40 HG2 0.00 -0.04 -0.52 -0.04 1.46 0.87 2zczD1 LYS 40 HG3 -0.00 0.01 -0.25 -0.04 1.46 1.18 2zczD1 LYS 40 HD2 -0.00 -0.05 -0.18 -0.04 1.69 1.41 2zczD1 LYS 40 HD3 -0.00 0.08 -0.25 -0.04 1.68 1.47 2zczD1 LYS 40 HE2 -0.00 0.10 -0.03 -0.04 2.99 3.02 2zczD1 LYS 40 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2zczD1 GLY 41 H 0.01 0.68 0.20 -0.55 8.43 8.77 2zczD1 GLY 41 HA2 -0.00 0.02 0.39 -0.51 4.01 3.91 2zczD1 GLY 41 HA3 -0.00 0.06 0.56 -0.51 4.01 4.12 2zczD1 GLU 42 H 0.01 0.50 -0.24 -0.55 8.60 8.32 2zczD1 GLU 42 HA 0.01 0.07 0.59 -0.75 4.29 4.20 2zczD1 GLU 42 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 2zczD1 GLU 42 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2zczD1 GLU 42 HG2 0.00 0.02 -0.00 -0.04 2.34 2.32 2zczD1 GLU 42 HG3 0.00 0.12 -0.13 -0.04 2.34 2.29 2zczD1 VAL 43 H 0.01 0.18 0.23 -0.55 8.24 8.11 2zczD1 VAL 43 HA 0.03 0.36 1.11 -0.75 4.13 4.87 2zczD1 VAL 43 HB 0.02 -0.04 0.09 -0.04 2.12 2.14 2zczD1 VAL 43 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.71 2zczD1 VAL 43 HG23 0.03 0.02 -0.14 -0.04 0.95 0.81 2zczD1 LEU 44 H 0.03 0.78 0.35 -0.55 8.37 8.98 2zczD1 LEU 44 HA 0.01 0.15 0.80 -0.75 4.35 4.56 2zczD1 LEU 44 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 2zczD1 LEU 44 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 2zczD1 LEU 44 HG 0.01 0.02 -0.33 -0.04 1.64 1.30 2zczD1 LEU 44 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2zczD1 LEU 44 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 2zczD1 ILE 45 H 0.01 0.24 0.07 -0.55 8.25 8.01 2zczD1 ILE 45 HA 0.09 0.32 1.02 -0.75 4.18 4.85 2zczD1 ILE 45 HB -0.05 -0.01 0.16 -0.04 1.89 1.95 2zczD1 ILE 45 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 2zczD1 ILE 45 HG13 0.05 -0.02 -0.28 -0.04 1.21 0.92 2zczD1 ILE 45 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.76 2zczD1 ILE 45 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.76 2zczD1 ALA 46 H 0.07 0.65 0.26 -0.55 8.40 8.83 2zczD1 ALA 46 HA -0.01 0.15 0.94 -0.75 4.34 4.66 2zczD1 ALA 46 HB3 -0.04 0.01 -0.10 -0.04 1.41 1.24 2zczD1 GLN 47 H -0.01 0.11 0.15 -0.55 8.47 8.18 2zczD1 GLN 47 HA 0.07 0.14 0.83 -0.75 4.36 4.64 2zczD1 GLN 47 HB2 0.03 -0.13 0.03 -0.04 2.15 2.04 2zczD1 GLN 47 HB3 0.08 0.33 0.02 -0.04 2.02 2.41 2zczD1 GLN 47 HG2 0.11 0.11 -0.11 -0.04 2.40 2.47 2zczD1 GLN 47 HG3 -0.01 -0.11 -0.07 -0.04 2.39 2.16 2zczD1 GLN 47 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 2zczD1 GLN 47 HE22 0.04 0.10 -0.06 -0.04 7.69 7.74 2zczD1 PHE 48 H 0.09 0.51 0.24 -0.55 8.34 8.62 2zczD1 PHE 48 HA 0.06 0.13 0.80 -0.75 4.62 4.86 2zczD1 PHE 48 HB2 0.03 -0.05 0.12 -0.04 3.15 3.22 2zczD1 PHE 48 HB3 0.03 0.07 0.08 -0.04 3.06 3.21 2zczD1 PHE 48 HD2 0.02 0.05 -0.14 -0.04 7.28 7.18 2zczD1 PHE 48 HE2 -0.01 -0.11 -0.28 -0.04 7.38 6.95 2zczD1 PHE 48 HZ -0.00 -0.03 -0.10 -0.04 7.32 7.15 2zczD1 THR 49 H 0.22 0.57 0.29 -0.55 8.28 8.81 2zczD1 THR 49 HA 0.10 0.25 0.84 -0.75 4.39 4.82 2zczD1 THR 49 HB 0.10 -0.05 0.10 -0.04 4.32 4.43 2zczD1 THR 49 HG23 0.07 0.09 -0.33 -0.04 1.22 1.01 2zczD1 GLU 50 H 0.04 0.18 0.14 -0.55 8.60 8.42 2zczD1 GLU 50 HA -0.06 0.12 0.50 -0.75 4.29 4.10 2zczD1 GLU 50 HB2 -0.05 0.03 0.14 -0.04 2.09 2.17 2zczD1 GLU 50 HB3 -0.05 -0.03 0.13 -0.04 1.99 2.00 2zczD1 GLU 50 HG2 -0.61 0.00 -0.11 -0.04 2.34 1.58 2zczD1 GLU 50 HG3 -0.23 0.02 0.09 -0.04 2.34 2.18 2zczD1 HIS 51 H 0.10 -0.01 -0.29 -0.55 8.41 7.65 2zczD1 HIS 51 HA -0.04 0.27 0.91 -0.75 4.63 5.02 2zczD1 HIS 51 HB2 -0.11 -0.02 0.02 -0.04 3.26 3.11 2zczD1 HIS 51 HB3 -0.30 0.02 0.05 -0.04 3.20 2.92 2zczD1 HIS 51 HD2 -0.09 0.03 0.01 -0.04 6.97 6.88 2zczD1 HIS 51 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 2zczD1 THR 52 H 0.14 0.16 -0.17 -0.55 8.28 7.86 2zczD1 THR 52 HA 0.30 0.40 0.90 -0.75 4.39 5.24 2zczD1 THR 52 HB 0.20 -0.06 0.18 -0.04 4.32 4.59 2zczD1 THR 52 HG23 0.18 0.01 -0.08 -0.04 1.22 1.29 2zczD1 SER 53 H 0.19 0.45 0.15 -0.55 8.46 8.70 2zczD1 SER 53 HA 0.18 0.17 0.96 -0.75 4.49 5.05 2zczD1 SER 53 HB2 -0.02 -0.01 0.12 -0.04 3.95 4.01 2zczD1 SER 53 HB3 0.05 -0.00 -0.08 -0.04 3.93 3.86 2zczD1 ALA 54 H 0.23 0.27 0.17 -0.55 8.40 8.53 2zczD1 ALA 54 HA 0.33 0.12 0.36 -0.75 4.34 4.40 2zczD1 ALA 54 HB3 0.10 0.03 -0.01 -0.04 1.41 1.49 2zczD1 ILE 55 H 0.19 0.29 0.10 -0.55 8.25 8.28 2zczD1 ILE 55 HA 0.03 0.34 0.99 -0.75 4.18 4.79 2zczD1 ILE 55 HB -0.02 -0.03 -0.01 -0.04 1.89 1.79 2zczD1 ILE 55 HG12 -0.06 0.03 -0.17 -0.04 1.49 1.25 2zczD1 ILE 55 HG13 -0.02 -0.12 -0.65 -0.04 1.21 0.38 2zczD1 ILE 55 HG23 -0.05 -0.00 -0.28 -0.04 0.93 0.55 2zczD1 ILE 55 HD13 -0.55 0.02 -0.27 -0.04 0.88 0.04 2zczD1 LYS 56 H -0.01 0.61 0.30 -0.55 8.42 8.78 2zczD1 LYS 56 HA 0.00 0.16 0.90 -0.75 4.32 4.64 2zczD1 LYS 56 HB2 0.01 -0.00 -0.08 -0.04 1.87 1.75 2zczD1 LYS 56 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 2zczD1 LYS 56 HG2 -0.03 0.04 -0.29 -0.04 1.46 1.14 2zczD1 LYS 56 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 2zczD1 LYS 56 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.54 2zczD1 LYS 56 HD3 -0.06 -0.02 -0.12 -0.04 1.68 1.44 2zczD1 LYS 56 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 2zczD1 LYS 56 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 2zczD1 VAL 57 H -0.02 0.24 0.13 -0.55 8.24 8.05 2zczD1 VAL 57 HA -0.04 0.28 1.01 -0.75 4.13 4.64 2zczD1 VAL 57 HB -0.02 -0.02 0.06 -0.04 2.12 2.11 2zczD1 VAL 57 HG13 -0.02 0.01 -0.25 -0.04 0.97 0.68 2zczD1 VAL 57 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.65 2zczD1 ARG 58 H -0.05 0.64 0.26 -0.55 8.46 8.77 2zczD1 ARG 58 HA -0.03 0.14 0.91 -0.75 4.34 4.61 2zczD1 ARG 58 HB2 -0.05 0.00 -0.03 -0.04 1.90 1.78 2zczD1 ARG 58 HB3 -0.06 0.00 0.16 -0.04 1.80 1.86 2zczD1 ARG 58 HG2 -0.03 0.02 -0.26 -0.04 1.67 1.35 2zczD1 ARG 58 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.60 2zczD1 ARG 58 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.10 2zczD1 ARG 58 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.10 2zczD1 GLY 59 H -0.02 0.13 0.03 -0.55 8.43 8.02 2zczD1 GLY 59 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 2zczD1 GLY 59 HA3 -0.02 0.20 0.76 -0.51 4.01 4.45 2zczD1 LYS 60 H -0.00 0.11 0.07 -0.55 8.42 8.05 2zczD1 LYS 60 HA 0.01 0.06 0.45 -0.75 4.32 4.08 2zczD1 LYS 60 HB2 0.01 0.00 0.10 -0.04 1.87 1.94 2zczD1 LYS 60 HB3 0.01 -0.06 0.00 -0.04 1.79 1.70 2zczD1 LYS 60 HG2 0.02 0.02 -0.24 -0.04 1.46 1.22 2zczD1 LYS 60 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2zczD1 LYS 60 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 2zczD1 LYS 60 HD3 0.01 0.10 -0.08 -0.04 1.68 1.67 2zczD1 LYS 60 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 2zczD1 LYS 60 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2zczD1 ALA 61 H 0.02 0.29 0.26 -0.55 8.40 8.43 2zczD1 ALA 61 HA 0.05 0.13 0.92 -0.75 4.34 4.68 2zczD1 ALA 61 HB3 0.01 -0.00 -0.22 -0.04 1.41 1.16 2zczD1 TYR 62 H 0.16 0.51 0.29 -0.55 8.29 8.70 2zczD1 TYR 62 HA 0.00 0.23 1.05 -0.75 4.56 5.09 2zczD1 TYR 62 HB2 0.00 0.01 0.09 -0.04 3.06 3.12 2zczD1 TYR 62 HB3 0.00 -0.04 0.19 -0.04 2.98 3.08 2zczD1 TYR 62 HD2 0.00 -0.05 -0.09 -0.04 7.15 6.98 2zczD1 TYR 62 HE2 0.01 -0.03 -0.12 -0.04 6.85 6.67 2zczD1 ILE 63 H -0.37 0.78 0.34 -0.55 8.25 8.45 2zczD1 ILE 63 HA -0.11 0.34 1.14 -0.75 4.18 4.79 2zczD1 ILE 63 HB -0.12 0.02 0.17 -0.04 1.89 1.92 2zczD1 ILE 63 HG12 -0.04 0.01 -0.11 -0.04 1.49 1.31 2zczD1 ILE 63 HG13 -0.04 -0.09 -0.50 -0.04 1.21 0.54 2zczD1 ILE 63 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.64 2zczD1 ILE 63 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 2zczD1 GLN 64 H -0.10 0.63 0.40 -0.55 8.47 8.85 2zczD1 GLN 64 HA -0.16 0.27 1.09 -0.75 4.36 4.80 2zczD1 GLN 64 HB2 -0.01 -0.07 0.15 -0.04 2.15 2.18 2zczD1 GLN 64 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 2zczD1 GLN 64 HG2 -0.07 0.02 -0.07 -0.04 2.40 2.24 2zczD1 GLN 64 HG3 -0.16 -0.04 -0.28 -0.04 2.39 1.86 2zczD1 GLN 64 HE21 0.17 -0.00 -0.07 -0.04 6.97 7.03 2zczD1 GLN 64 HE22 0.32 -0.01 -0.08 -0.04 7.69 7.88 2zczD1 THR 65 H -0.10 0.70 0.34 -0.55 8.28 8.67 2zczD1 THR 65 HA -0.22 0.27 0.85 -0.75 4.39 4.54 2zczD1 THR 65 HB -0.17 -0.01 0.24 -0.04 4.32 4.33 2zczD1 THR 65 HG23 -0.07 0.03 -0.14 -0.04 1.22 1.00 2zczD1 ARG 66 H -0.27 0.22 0.22 -0.55 8.46 8.07 2zczD1 ARG 66 HA -0.12 0.09 0.53 -0.75 4.34 4.09 2zczD1 ARG 66 HB2 -0.18 0.03 0.17 -0.04 1.90 1.88 2zczD1 ARG 66 HB3 -0.32 -0.04 0.17 -0.04 1.80 1.57 2zczD1 ARG 66 HG2 -0.04 0.01 -0.15 -0.04 1.67 1.45 2zczD1 ARG 66 HG3 -0.03 0.02 0.07 -0.04 1.67 1.69 2zczD1 ARG 66 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2zczD1 ARG 66 HD3 -0.05 0.01 0.04 -0.04 3.22 3.18 2zczD1 HIS 67 H -0.19 -0.00 -0.25 -0.55 8.41 7.42 2zczD1 HIS 67 HA -0.03 0.24 0.61 -0.75 4.63 4.69 2zczD1 HIS 67 HB2 -0.03 -0.01 -0.02 -0.04 3.26 3.17 2zczD1 HIS 67 HB3 -0.02 -0.00 0.11 -0.04 3.20 3.25 2zczD1 HIS 67 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.92 2zczD1 HIS 67 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.68 2zczD1 GLY 68 H -0.02 0.37 -0.32 -0.55 8.43 7.91 2zczD1 GLY 68 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.72 2zczD1 GLY 68 HA3 0.01 0.28 1.06 -0.51 4.01 4.84 2zczD1 VAL 69 H -0.03 0.67 0.34 -0.55 8.24 8.67 2zczD1 VAL 69 HA -0.18 0.30 0.94 -0.75 4.13 4.43 2zczD1 VAL 69 HB -0.03 -0.07 0.10 -0.04 2.12 2.08 2zczD1 VAL 69 HG13 -0.25 0.01 -0.21 -0.04 0.97 0.48 2zczD1 VAL 69 HG23 -0.01 -0.01 -0.07 -0.04 0.95 0.82 2zczD1 ILE 70 H -0.22 0.73 0.38 -0.55 8.25 8.59 2zczD1 ILE 70 HA -0.06 0.11 0.85 -0.75 4.18 4.33 2zczD1 ILE 70 HB -0.08 -0.01 0.14 -0.04 1.89 1.91 2zczD1 ILE 70 HG12 -0.03 0.05 0.10 -0.04 1.49 1.57 2zczD1 ILE 70 HG13 -0.04 -0.01 -0.29 -0.04 1.21 0.83 2zczD1 ILE 70 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 2zczD1 ILE 70 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 2zczD1 GLU 71 H -0.01 0.33 0.19 -0.55 8.60 8.56 2zczD1 GLU 71 HA 0.03 0.13 0.92 -0.75 4.29 4.61 2zczD1 GLU 71 HB2 0.17 0.01 0.00 -0.04 2.09 2.23 2zczD1 GLU 71 HB3 0.08 -0.06 -0.01 -0.04 1.99 1.95 2zczD1 GLU 71 HG2 0.11 -0.03 -0.27 -0.04 2.34 2.10 2zczD1 GLU 71 HG3 0.32 0.03 0.03 -0.04 2.34 2.68 2zczD1 SER 72 H 0.02 0.18 0.04 -0.55 8.46 8.15 2zczD1 SER 72 HA 0.01 0.06 0.30 -0.75 4.49 4.11 2zczD1 SER 72 HB2 0.02 -0.09 0.26 -0.04 3.95 4.09 2zczD1 SER 72 HB3 0.04 0.64 0.83 -0.04 3.93 5.39 2zczD1 GLU 73 H 0.02 0.19 0.05 -0.55 8.60 8.32 2zczD1 GLU 73 HA 0.01 0.15 0.65 -0.75 4.29 4.34 2zczD1 GLU 73 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 2zczD1 GLU 73 HB3 0.01 0.03 0.21 -0.04 1.99 2.20 2zczD1 GLU 73 HG2 0.01 0.04 0.06 -0.04 2.34 2.40 2zczD1 GLU 73 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 2zczD1 GLY 74 H 0.02 0.15 -1.07 -0.55 8.43 6.98 2zczD1 GLY 74 HA2 0.03 0.19 0.60 -0.51 4.01 4.32 2zczD1 GLY 74 HA3 0.04 -0.04 0.18 -0.51 4.01 3.69 2zczD1 LYS 75 H 0.06 0.12 0.08 -0.55 8.42 8.12 2zczD1 LYS 75 HA 0.03 0.12 0.34 -0.75 4.32 4.05 2zczD1 LYS 75 HB2 0.04 0.06 0.03 -0.04 1.87 1.95 2zczD1 LYS 75 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 2zczD1 LYS 75 HG2 0.08 -0.08 -0.16 -0.04 1.46 1.26 2zczD1 LYS 75 HG3 0.05 0.04 -0.23 -0.04 1.46 1.28 2zczD1 LYS 75 HD2 0.08 0.03 -0.03 -0.04 1.69 1.72 2zczD1 LYS 75 HD3 0.17 -0.02 -0.03 -0.04 1.68 1.76 2zczD1 LYS 75 HE2 0.11 -0.02 -0.10 -0.04 2.99 2.95 2zczD1 LYS 75 HE3 0.09 0.03 -0.06 -0.04 2.99 3.01 2zczD1 LYS 76 H 0.01 0.27 0.21 -0.55 8.42 8.36 2zczD1 LYS 76 HA -0.01 0.25 0.79 -0.75 4.32 4.59 2zczD1 LYS 76 HB2 0.00 -0.01 0.22 -0.04 1.87 2.03 2zczD1 LYS 76 HB3 -0.01 0.03 0.10 -0.04 1.79 1.88 2zczD1 LYS 76 HG2 -0.01 -0.03 0.14 -0.04 1.46 1.51 2zczD1 LYS 76 HG3 0.00 -0.02 -0.29 -0.04 1.46 1.12 2zczD1 LYS 76 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2zczD1 LYS 76 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 2zczD1 LYS 76 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 2zczD1 LYS 76 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 2zczD1 ALA 77 H -0.01 0.67 0.24 -0.55 8.40 8.75 2zczD1 ALA 77 HA 0.00 0.11 0.96 -0.75 4.34 4.65 2zczD1 ALA 77 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 2zczD1 ALA 78 H -0.00 0.09 0.17 -0.55 8.40 8.12 2zczD1 ALA 78 HA 0.01 0.30 0.79 -0.75 4.34 4.69 2zczD1 ALA 78 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.49 2zczD1 ALA 79 H 0.02 0.59 -0.03 -0.55 8.40 8.44 2zczD1 ALA 79 HA 0.01 0.11 0.31 -0.75 4.34 4.02 2zczD1 ALA 79 HB3 0.01 0.03 -0.12 -0.04 1.41 1.28