============================================================================= 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 0.072 19.279 14.136 -99.200 -91.000 PHE 26 1.000 -15.635 32.928 20.609 -99.200 -91.000 HIS 27 0.900 -8.663 29.508 25.514 -99.200 -91.000 HIS 28 0.900 -4.926 34.147 22.672 -99.200 -91.000 PHE 42 1.000 -8.555 20.460 18.643 -99.200 -91.000 HIS 45 0.900 -6.010 25.247 30.726 -99.200 -91.000 TYR 56 0.840 -3.419 25.115 2.626 -99.200 -91.000 HIS 61 0.900 -10.313 14.170 10.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zczC1 SER 7 HA 0.08 -0.10 0.21 -0.75 4.49 3.92 2zczC1 SER 7 HB2 0.08 -0.07 0.07 -0.04 3.95 3.99 2zczC1 SER 7 HB3 0.10 -0.00 0.04 -0.04 3.93 4.03 2zczC1 ASP 8 H 0.12 0.03 0.12 -0.55 8.40 8.13 2zczC1 ASP 8 HA 0.05 0.05 0.45 -0.75 4.63 4.42 2zczC1 ASP 8 HB2 0.19 -0.02 0.15 -0.04 2.71 2.99 2zczC1 ASP 8 HB3 0.19 0.03 0.01 -0.04 2.70 2.89 2zczC1 PHE 9 H -0.31 0.18 0.27 -0.55 8.34 7.93 2zczC1 PHE 9 HA -0.09 0.17 0.85 -0.75 4.62 4.79 2zczC1 PHE 9 HB2 -0.05 -0.00 -0.23 -0.04 3.15 2.82 2zczC1 PHE 9 HB3 -0.02 0.09 -0.20 -0.04 3.06 2.90 2zczC1 PHE 9 HD2 -0.01 0.11 -0.25 -0.04 7.28 7.08 2zczC1 PHE 9 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 2zczC1 PHE 9 HZ -0.00 -0.01 -0.08 -0.04 7.32 7.19 2zczC1 VAL 10 H 0.04 0.75 0.33 -0.55 8.24 8.81 2zczC1 VAL 10 HA -0.11 0.23 1.00 -0.75 4.13 4.50 2zczC1 VAL 10 HB -0.06 0.04 0.04 -0.04 2.12 2.10 2zczC1 VAL 10 HG13 -0.14 -0.01 -0.16 -0.04 0.97 0.62 2zczC1 VAL 10 HG23 -0.11 0.03 -0.08 -0.04 0.95 0.75 2zczC1 VAL 11 H 0.01 0.67 0.36 -0.55 8.24 8.72 2zczC1 VAL 11 HA 0.10 0.24 1.13 -0.75 4.13 4.85 2zczC1 VAL 11 HB 0.08 -0.10 0.21 -0.04 2.12 2.28 2zczC1 VAL 11 HG13 0.11 -0.00 -0.15 -0.04 0.97 0.88 2zczC1 VAL 11 HG23 0.27 0.01 -0.08 -0.04 0.95 1.10 2zczC1 ILE 12 H 0.04 0.87 0.35 -0.55 8.25 8.95 2zczC1 ILE 12 HA 0.03 0.26 1.10 -0.75 4.18 4.82 2zczC1 ILE 12 HB 0.01 -0.04 0.11 -0.04 1.89 1.92 2zczC1 ILE 12 HG12 -0.02 -0.00 -0.17 -0.04 1.49 1.26 2zczC1 ILE 12 HG13 -0.01 0.01 -0.62 -0.04 1.21 0.55 2zczC1 ILE 12 HG23 0.01 -0.02 -0.31 -0.04 0.93 0.57 2zczC1 ILE 12 HD13 -0.03 0.02 -0.18 -0.04 0.88 0.65 2zczC1 LYS 13 H 0.11 0.76 0.31 -0.55 8.42 9.05 2zczC1 LYS 13 HA 0.05 0.30 0.99 -0.75 4.32 4.91 2zczC1 LYS 13 HB2 0.09 -0.01 -0.03 -0.04 1.87 1.87 2zczC1 LYS 13 HB3 0.17 -0.05 0.17 -0.04 1.79 2.04 2zczC1 LYS 13 HG2 0.03 0.02 -0.36 -0.04 1.46 1.10 2zczC1 LYS 13 HG3 0.02 0.14 -0.16 -0.04 1.46 1.42 2zczC1 LYS 13 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 2zczC1 LYS 13 HD3 -0.08 -0.08 -0.06 -0.04 1.68 1.42 2zczC1 LYS 13 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2zczC1 LYS 13 HE3 -0.03 0.10 -0.00 -0.04 2.99 3.02 2zczC1 ALA 14 H 0.02 0.56 0.13 -0.55 8.40 8.56 2zczC1 ALA 14 HA 0.02 0.10 0.67 -0.75 4.34 4.37 2zczC1 ALA 14 HB3 0.01 0.06 -0.08 -0.04 1.41 1.36 2zczC1 LEU 15 H 0.02 0.77 0.38 -0.55 8.37 9.00 2zczC1 LEU 15 HA 0.01 0.14 0.77 -0.75 4.35 4.51 2zczC1 LEU 15 HB2 0.03 -0.03 -0.21 -0.04 1.64 1.39 2zczC1 LEU 15 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 2zczC1 LEU 15 HG 0.07 -0.00 -0.17 -0.04 1.64 1.50 2zczC1 LEU 15 HD13 0.08 -0.03 -0.19 -0.04 0.93 0.76 2zczC1 LEU 15 HD23 0.02 0.03 -0.14 -0.04 0.89 0.75 2zczC1 GLU 16 H 0.01 0.27 0.06 -0.55 8.60 8.40 2zczC1 GLU 16 HA 0.00 0.10 0.44 -0.75 4.29 4.08 2zczC1 GLU 16 HB2 0.00 -0.01 0.17 -0.04 2.09 2.22 2zczC1 GLU 16 HB3 0.01 0.06 -0.05 -0.04 1.99 1.97 2zczC1 GLU 16 HG2 0.00 -0.09 0.02 -0.04 2.34 2.24 2zczC1 GLU 16 HG3 0.00 0.35 -0.28 -0.04 2.34 2.37 2zczC1 ASP 17 H -0.00 0.14 0.16 -0.55 8.40 8.16 2zczC1 ASP 17 HA -0.00 -0.12 0.66 -0.75 4.63 4.41 2zczC1 ASP 17 HB2 -0.00 0.04 0.13 -0.04 2.71 2.84 2zczC1 ASP 17 HB3 -0.00 0.06 0.06 -0.04 2.70 2.78 2zczC1 GLY 18 H -0.01 0.11 0.21 -0.55 8.43 8.20 2zczC1 GLY 18 HA2 -0.01 -0.02 0.28 -0.51 4.01 3.75 2zczC1 GLY 18 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 2zczC1 VAL 19 H -0.01 0.33 0.00 -0.55 8.24 8.02 2zczC1 VAL 19 HA -0.02 0.19 0.67 -0.75 4.13 4.23 2zczC1 VAL 19 HB -0.01 -0.03 0.09 -0.04 2.12 2.14 2zczC1 VAL 19 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.63 2zczC1 VAL 19 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.83 2zczC1 ASN 20 H -0.04 0.55 0.36 -0.55 8.53 8.86 2zczC1 ASN 20 HA -0.06 0.30 0.99 -0.75 4.76 5.24 2zczC1 ASN 20 HB2 -0.08 -0.07 0.05 -0.04 2.88 2.73 2zczC1 ASN 20 HB3 -0.10 -0.03 -0.09 -0.04 2.79 2.52 2zczC1 ASN 20 HD21 -0.04 -0.02 -0.17 -0.04 7.03 6.76 2zczC1 ASN 20 HD22 -0.06 -0.01 -0.19 -0.04 7.74 7.44 2zczC1 VAL 21 H -0.07 0.70 0.24 -0.55 8.24 8.56 2zczC1 VAL 21 HA -0.08 0.24 0.97 -0.75 4.13 4.50 2zczC1 VAL 21 HB -0.03 -0.03 0.12 -0.04 2.12 2.13 2zczC1 VAL 21 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.67 2zczC1 VAL 21 HG23 -0.03 0.00 -0.18 -0.04 0.95 0.71 2zczC1 ILE 22 H -0.15 0.70 0.31 -0.55 8.25 8.55 2zczC1 ILE 22 HA -0.23 0.27 1.00 -0.75 4.18 4.46 2zczC1 ILE 22 HB -0.44 -0.05 0.11 -0.04 1.89 1.46 2zczC1 ILE 22 HG12 -0.33 -0.01 -0.14 -0.04 1.49 0.97 2zczC1 ILE 22 HG13 -0.24 -0.08 -0.47 -0.04 1.21 0.39 2zczC1 ILE 22 HG23 -1.03 0.01 -0.15 -0.04 0.93 -0.29 2zczC1 ILE 22 HD13 -0.43 -0.00 -0.14 -0.04 0.88 0.27 2zczC1 GLY 23 H -0.25 0.57 0.39 -0.55 8.43 8.60 2zczC1 GLY 23 HA2 -0.09 0.22 0.96 -0.51 4.01 4.59 2zczC1 GLY 23 HA3 -0.29 -0.00 0.37 -0.51 4.01 3.58 2zczC1 LEU 24 H 0.06 0.66 0.39 -0.55 8.37 8.93 2zczC1 LEU 24 HA 0.19 0.18 0.87 -0.75 4.35 4.84 2zczC1 LEU 24 HB2 0.13 0.00 0.07 -0.04 1.64 1.81 2zczC1 LEU 24 HB3 0.16 0.07 -0.08 -0.04 1.64 1.75 2zczC1 LEU 24 HG 0.45 -0.03 -0.24 -0.04 1.64 1.78 2zczC1 LEU 24 HD13 -0.01 -0.04 -0.39 -0.04 0.93 0.45 2zczC1 LEU 24 HD23 0.18 0.00 -0.16 -0.04 0.89 0.88 2zczC1 THR 25 H 0.21 0.32 0.30 -0.55 8.28 8.57 2zczC1 THR 25 HA 0.29 0.28 0.39 -0.75 4.39 4.60 2zczC1 THR 25 HB 0.11 0.12 0.03 -0.04 4.32 4.54 2zczC1 THR 25 HG23 0.22 0.05 0.01 -0.04 1.22 1.45 2zczC1 ARG 26 H 0.09 0.29 0.05 -0.55 8.46 8.33 2zczC1 ARG 26 HA 0.05 0.07 0.68 -0.75 4.34 4.39 2zczC1 ARG 26 HB2 0.05 -0.09 -0.21 -0.04 1.90 1.60 2zczC1 ARG 26 HB3 -0.02 0.15 0.04 -0.04 1.80 1.93 2zczC1 ARG 26 HG2 -0.01 -0.02 -0.20 -0.04 1.67 1.39 2zczC1 ARG 26 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 2zczC1 ARG 26 HD2 -0.05 0.11 0.05 -0.04 3.22 3.29 2zczC1 ARG 26 HD3 -0.02 -0.07 -0.02 -0.04 3.22 3.07 2zczC1 GLY 27 H 0.02 0.17 0.17 -0.55 8.43 8.24 2zczC1 GLY 27 HA2 -0.00 -0.01 0.26 -0.51 4.01 3.75 2zczC1 GLY 27 HA3 0.00 0.13 0.81 -0.51 4.01 4.44 2zczC1 ALA 28 H 0.01 0.10 0.14 -0.55 8.40 8.10 2zczC1 ALA 28 HA 0.01 0.07 0.37 -0.75 4.34 4.04 2zczC1 ALA 28 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 2zczC1 ASP 29 H 0.02 0.01 -0.20 -0.55 8.40 7.68 2zczC1 ASP 29 HA 0.01 0.13 0.63 -0.75 4.63 4.65 2zczC1 ASP 29 HB2 0.03 0.01 -0.07 -0.04 2.71 2.63 2zczC1 ASP 29 HB3 0.02 0.00 -0.08 -0.04 2.70 2.60 2zczC1 THR 30 H 0.02 0.18 0.06 -0.55 8.28 7.99 2zczC1 THR 30 HA 0.07 0.27 0.91 -0.75 4.39 4.88 2zczC1 THR 30 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 2zczC1 THR 30 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.11 2zczC1 ARG 31 H 0.10 0.25 0.18 -0.55 8.46 8.44 2zczC1 ARG 31 HA -0.10 0.13 0.60 -0.75 4.34 4.22 2zczC1 ARG 31 HB2 -0.04 0.02 0.08 -0.04 1.90 1.93 2zczC1 ARG 31 HB3 -0.01 0.03 -0.16 -0.04 1.80 1.62 2zczC1 ARG 31 HG2 0.08 -0.07 -0.14 -0.04 1.67 1.49 2zczC1 ARG 31 HG3 0.11 0.10 -0.42 -0.04 1.67 1.41 2zczC1 ARG 31 HD2 0.06 0.00 -0.10 -0.04 3.22 3.14 2zczC1 ARG 31 HD3 0.03 0.04 -0.07 -0.04 3.22 3.19 2zczC1 PHE 32 H -0.12 0.14 0.13 -0.55 8.34 7.94 2zczC1 PHE 32 HA -0.04 0.20 0.59 -0.75 4.62 4.62 2zczC1 PHE 32 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.17 2zczC1 PHE 32 HB3 -0.06 0.01 -0.04 -0.04 3.06 2.93 2zczC1 PHE 32 HD2 -0.02 -0.00 -0.15 -0.04 7.28 7.07 2zczC1 PHE 32 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 2zczC1 PHE 32 HZ -0.01 0.01 -0.07 -0.04 7.32 7.22 2zczC1 HIS 33 H -0.17 0.62 0.40 -0.55 8.41 8.72 2zczC1 HIS 33 HA 0.11 0.21 0.98 -0.75 4.63 5.18 2zczC1 HIS 33 HB2 0.09 -0.02 0.10 -0.04 3.26 3.39 2zczC1 HIS 33 HB3 0.11 0.00 -0.02 -0.04 3.20 3.25 2zczC1 HIS 33 HD2 0.12 -0.01 -0.36 -0.04 6.97 6.67 2zczC1 HIS 33 HE1 0.05 -0.03 -0.11 -0.04 7.75 7.61 2zczC1 HIS 34 H -0.19 0.24 0.20 -0.55 8.41 8.12 2zczC1 HIS 34 HA 0.02 0.12 0.51 -0.75 4.63 4.53 2zczC1 HIS 34 HB2 0.18 0.15 -0.12 -0.04 3.26 3.43 2zczC1 HIS 34 HB3 -0.08 -0.09 0.00 -0.04 3.20 2.99 2zczC1 HIS 34 HD2 -0.03 -0.03 -0.22 -0.04 6.97 6.64 2zczC1 HIS 34 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 2zczC1 SER 35 H -0.58 0.24 0.10 -0.55 8.46 7.68 2zczC1 SER 35 HA -0.25 0.27 0.78 -0.75 4.49 4.55 2zczC1 SER 35 HB2 -0.18 -0.01 -0.06 -0.04 3.95 3.66 2zczC1 SER 35 HB3 -0.18 -0.01 0.08 -0.04 3.93 3.79 2zczC1 GLU 36 H -0.11 0.79 0.27 -0.55 8.60 9.00 2zczC1 GLU 36 HA -0.04 0.12 0.86 -0.75 4.29 4.47 2zczC1 GLU 36 HB2 0.20 -0.02 0.03 -0.04 2.09 2.27 2zczC1 GLU 36 HB3 0.03 -0.05 0.14 -0.04 1.99 2.06 2zczC1 GLU 36 HG2 0.06 -0.03 -0.05 -0.04 2.34 2.28 2zczC1 GLU 36 HG3 0.03 0.10 -0.22 -0.04 2.34 2.21 2zczC1 LYS 37 H -0.03 0.15 0.15 -0.55 8.42 8.13 2zczC1 LYS 37 HA -0.04 0.33 0.83 -0.75 4.32 4.69 2zczC1 LYS 37 HB2 -0.04 0.01 0.03 -0.04 1.87 1.83 2zczC1 LYS 37 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.80 2zczC1 LYS 37 HG2 -0.01 -0.03 -0.25 -0.04 1.46 1.12 2zczC1 LYS 37 HG3 -0.02 0.05 -0.06 -0.04 1.46 1.39 2zczC1 LYS 37 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2zczC1 LYS 37 HD3 -0.01 -0.03 -0.08 -0.04 1.68 1.52 2zczC1 LYS 37 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2zczC1 LYS 37 HE3 -0.01 -0.13 -0.04 -0.04 2.99 2.78 2zczC1 LEU 38 H -0.02 0.79 0.25 -0.55 8.37 8.85 2zczC1 LEU 38 HA -0.00 0.15 0.88 -0.75 4.35 4.62 2zczC1 LEU 38 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.55 2zczC1 LEU 38 HB3 0.00 0.06 -0.07 -0.04 1.64 1.59 2zczC1 LEU 38 HG -0.01 0.02 -0.40 -0.04 1.64 1.21 2zczC1 LEU 38 HD13 0.00 0.00 -0.21 -0.04 0.93 0.69 2zczC1 LEU 38 HD23 0.00 0.02 -0.24 -0.04 0.89 0.63 2zczC1 ASP 39 H -0.00 0.18 0.11 -0.55 8.40 8.14 2zczC1 ASP 39 HA -0.00 -0.05 1.01 -0.75 4.63 4.83 2zczC1 ASP 39 HB2 -0.00 0.07 0.10 -0.04 2.71 2.83 2zczC1 ASP 39 HB3 -0.00 0.03 0.12 -0.04 2.70 2.81 2zczC1 LYS 40 H -0.00 0.01 -0.04 -0.55 8.42 7.84 2zczC1 LYS 40 HA 0.00 0.06 -0.14 -0.75 4.32 3.49 2zczC1 LYS 40 HB2 -0.00 -0.17 -0.12 -0.04 1.87 1.54 2zczC1 LYS 40 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2zczC1 LYS 40 HG2 -0.00 0.07 -0.26 -0.04 1.46 1.23 2zczC1 LYS 40 HG3 0.00 0.04 -0.45 -0.04 1.46 1.01 2zczC1 LYS 40 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 2zczC1 LYS 40 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 2zczC1 LYS 40 HE2 -0.00 0.08 -0.02 -0.04 2.99 3.00 2zczC1 LYS 40 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2zczC1 GLY 41 H 0.00 0.72 0.20 -0.55 8.43 8.81 2zczC1 GLY 41 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 2zczC1 GLY 41 HA3 -0.01 0.06 0.49 -0.51 4.01 4.04 2zczC1 GLU 42 H 0.00 0.49 -0.16 -0.55 8.60 8.39 2zczC1 GLU 42 HA 0.00 0.08 0.51 -0.75 4.29 4.13 2zczC1 GLU 42 HB2 0.00 0.02 0.11 -0.04 2.09 2.18 2zczC1 GLU 42 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 2zczC1 GLU 42 HG2 -0.00 0.02 0.02 -0.04 2.34 2.34 2zczC1 GLU 42 HG3 -0.00 0.09 -0.09 -0.04 2.34 2.30 2zczC1 VAL 43 H 0.01 0.20 0.23 -0.55 8.24 8.12 2zczC1 VAL 43 HA 0.02 0.33 1.06 -0.75 4.13 4.79 2zczC1 VAL 43 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 2zczC1 VAL 43 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 2zczC1 VAL 43 HG23 0.02 0.02 -0.16 -0.04 0.95 0.80 2zczC1 LEU 44 H 0.02 0.74 0.37 -0.55 8.37 8.96 2zczC1 LEU 44 HA 0.00 0.14 0.84 -0.75 4.35 4.58 2zczC1 LEU 44 HB2 0.00 0.02 -0.07 -0.04 1.64 1.55 2zczC1 LEU 44 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 2zczC1 LEU 44 HG -0.01 0.01 -0.27 -0.04 1.64 1.34 2zczC1 LEU 44 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2zczC1 LEU 44 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 2zczC1 ILE 45 H -0.01 0.24 0.10 -0.55 8.25 8.03 2zczC1 ILE 45 HA 0.06 0.31 1.03 -0.75 4.18 4.83 2zczC1 ILE 45 HB -0.08 -0.01 0.15 -0.04 1.89 1.91 2zczC1 ILE 45 HG12 -0.00 0.02 -0.06 -0.04 1.49 1.41 2zczC1 ILE 45 HG13 0.02 -0.06 -0.39 -0.04 1.21 0.74 2zczC1 ILE 45 HG23 -0.15 0.00 -0.13 -0.04 0.93 0.61 2zczC1 ILE 45 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 2zczC1 ALA 46 H 0.05 0.71 0.27 -0.55 8.40 8.89 2zczC1 ALA 46 HA -0.03 0.14 0.89 -0.75 4.34 4.59 2zczC1 ALA 46 HB3 -0.06 0.00 -0.10 -0.04 1.41 1.21 2zczC1 GLN 47 H -0.02 0.11 0.15 -0.55 8.47 8.17 2zczC1 GLN 47 HA 0.05 0.16 0.86 -0.75 4.36 4.68 2zczC1 GLN 47 HB2 0.02 -0.13 0.05 -0.04 2.15 2.04 2zczC1 GLN 47 HB3 0.08 0.30 0.02 -0.04 2.02 2.38 2zczC1 GLN 47 HG2 0.12 0.13 -0.09 -0.04 2.40 2.53 2zczC1 GLN 47 HG3 0.00 -0.11 -0.04 -0.04 2.39 2.20 2zczC1 GLN 47 HE21 0.03 -0.05 0.01 -0.04 6.97 6.91 2zczC1 GLN 47 HE22 0.07 0.14 -0.02 -0.04 7.69 7.84 2zczC1 PHE 48 H 0.11 0.50 0.21 -0.55 8.34 8.60 2zczC1 PHE 48 HA 0.06 0.14 0.77 -0.75 4.62 4.83 2zczC1 PHE 48 HB2 0.03 -0.04 0.13 -0.04 3.15 3.22 2zczC1 PHE 48 HB3 0.03 0.07 0.10 -0.04 3.06 3.22 2zczC1 PHE 48 HD2 0.02 0.05 -0.15 -0.04 7.28 7.15 2zczC1 PHE 48 HE2 -0.01 -0.10 -0.27 -0.04 7.38 6.96 2zczC1 PHE 48 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 2zczC1 THR 49 H 0.20 0.60 0.27 -0.55 8.28 8.81 2zczC1 THR 49 HA 0.09 0.26 0.88 -0.75 4.39 4.87 2zczC1 THR 49 HB 0.09 -0.07 0.13 -0.04 4.32 4.44 2zczC1 THR 49 HG23 0.06 0.08 -0.33 -0.04 1.22 0.99 2zczC1 GLU 50 H 0.05 0.18 0.14 -0.55 8.60 8.43 2zczC1 GLU 50 HA -0.05 0.12 0.52 -0.75 4.29 4.12 2zczC1 GLU 50 HB2 -0.02 0.02 0.15 -0.04 2.09 2.20 2zczC1 GLU 50 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.93 2zczC1 GLU 50 HG2 -0.46 0.02 -0.10 -0.04 2.34 1.76 2zczC1 GLU 50 HG3 -0.13 0.01 0.08 -0.04 2.34 2.26 2zczC1 HIS 51 H 0.11 0.01 -0.24 -0.55 8.41 7.75 2zczC1 HIS 51 HA -0.03 0.23 0.79 -0.75 4.63 4.87 2zczC1 HIS 51 HB2 -0.13 -0.01 -0.01 -0.04 3.26 3.07 2zczC1 HIS 51 HB3 -0.31 0.02 0.04 -0.04 3.20 2.92 2zczC1 HIS 51 HD2 -0.08 0.03 0.01 -0.04 6.97 6.88 2zczC1 HIS 51 HE1 -0.02 0.01 -0.03 -0.04 7.75 7.66 2zczC1 THR 52 H 0.13 0.10 -0.24 -0.55 8.28 7.72 2zczC1 THR 52 HA 0.28 0.37 0.96 -0.75 4.39 5.25 2zczC1 THR 52 HB 0.17 -0.03 0.14 -0.04 4.32 4.56 2zczC1 THR 52 HG23 0.15 -0.01 -0.07 -0.04 1.22 1.25 2zczC1 SER 53 H 0.19 0.43 0.11 -0.55 8.46 8.65 2zczC1 SER 53 HA 0.22 0.18 0.94 -0.75 4.49 5.08 2zczC1 SER 53 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 2zczC1 SER 53 HB3 0.06 -0.00 -0.06 -0.04 3.93 3.88 2zczC1 ALA 54 H 0.24 0.27 0.13 -0.55 8.40 8.49 2zczC1 ALA 54 HA 0.33 0.11 0.52 -0.75 4.34 4.55 2zczC1 ALA 54 HB3 0.11 0.03 -0.06 -0.04 1.41 1.45 2zczC1 ILE 55 H 0.19 0.25 0.11 -0.55 8.25 8.26 2zczC1 ILE 55 HA -0.02 0.35 1.05 -0.75 4.18 4.79 2zczC1 ILE 55 HB -0.06 -0.03 0.00 -0.04 1.89 1.76 2zczC1 ILE 55 HG12 -0.12 0.02 -0.15 -0.04 1.49 1.20 2zczC1 ILE 55 HG13 -0.09 -0.12 -0.61 -0.04 1.21 0.35 2zczC1 ILE 55 HG23 -0.09 -0.00 -0.23 -0.04 0.93 0.57 2zczC1 ILE 55 HD13 -0.64 0.03 -0.27 -0.04 0.88 -0.04 2zczC1 LYS 56 H -0.11 0.62 0.30 -0.55 8.42 8.67 2zczC1 LYS 56 HA -0.03 0.14 0.86 -0.75 4.32 4.53 2zczC1 LYS 56 HB2 -0.07 -0.00 -0.09 -0.04 1.87 1.67 2zczC1 LYS 56 HB3 -0.25 -0.04 0.05 -0.04 1.79 1.50 2zczC1 LYS 56 HG2 -0.09 0.02 -0.28 -0.04 1.46 1.08 2zczC1 LYS 56 HG3 -0.02 0.03 -0.01 -0.04 1.46 1.41 2zczC1 LYS 56 HD2 0.05 -0.00 -0.09 -0.04 1.69 1.61 2zczC1 LYS 56 HD3 -0.19 -0.03 -0.11 -0.04 1.68 1.30 2zczC1 LYS 56 HE2 0.02 -0.00 -0.09 -0.04 2.99 2.88 2zczC1 LYS 56 HE3 0.05 0.02 -0.05 -0.04 2.99 2.96 2zczC1 VAL 57 H -0.04 0.24 0.14 -0.55 8.24 8.03 2zczC1 VAL 57 HA -0.06 0.30 1.01 -0.75 4.13 4.62 2zczC1 VAL 57 HB -0.02 -0.01 0.07 -0.04 2.12 2.11 2zczC1 VAL 57 HG13 -0.02 0.01 -0.23 -0.04 0.97 0.69 2zczC1 VAL 57 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.65 2zczC1 ARG 58 H -0.05 0.68 0.33 -0.55 8.46 8.86 2zczC1 ARG 58 HA -0.02 0.15 0.95 -0.75 4.34 4.66 2zczC1 ARG 58 HB2 -0.05 -0.03 0.16 -0.04 1.90 1.94 2zczC1 ARG 58 HB3 -0.02 0.01 0.04 -0.04 1.80 1.78 2zczC1 ARG 58 HG2 -0.02 0.05 -0.09 -0.04 1.67 1.56 2zczC1 ARG 58 HG3 -0.08 -0.04 -0.34 -0.04 1.67 1.17 2zczC1 ARG 58 HD2 -0.04 -0.01 -0.10 -0.04 3.22 3.03 2zczC1 ARG 58 HD3 -0.06 -0.01 -0.06 -0.04 3.22 3.05 2zczC1 GLY 59 H -0.01 0.14 0.10 -0.55 8.43 8.11 2zczC1 GLY 59 HA2 -0.00 0.02 0.33 -0.51 4.01 3.85 2zczC1 GLY 59 HA3 -0.01 0.20 0.82 -0.51 4.01 4.51 2zczC1 LYS 60 H 0.00 0.14 0.08 -0.55 8.42 8.10 2zczC1 LYS 60 HA 0.01 0.08 0.41 -0.75 4.32 4.06 2zczC1 LYS 60 HB2 0.01 0.05 0.08 -0.04 1.87 1.97 2zczC1 LYS 60 HB3 0.01 -0.06 0.06 -0.04 1.79 1.76 2zczC1 LYS 60 HG2 0.03 -0.04 -0.15 -0.04 1.46 1.25 2zczC1 LYS 60 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2zczC1 LYS 60 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2zczC1 LYS 60 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 2zczC1 LYS 60 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2zczC1 LYS 60 HE3 0.01 0.07 -0.03 -0.04 2.99 3.00 2zczC1 ALA 61 H 0.02 0.12 0.29 -0.55 8.40 8.28 2zczC1 ALA 61 HA 0.05 0.17 0.99 -0.75 4.34 4.79 2zczC1 ALA 61 HB3 0.02 0.02 -0.24 -0.04 1.41 1.16 2zczC1 TYR 62 H 0.16 0.72 0.34 -0.55 8.29 8.95 2zczC1 TYR 62 HA 0.00 0.10 1.03 -0.75 4.56 4.94 2zczC1 TYR 62 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 2zczC1 TYR 62 HB3 0.00 0.01 0.19 -0.04 2.98 3.15 2zczC1 TYR 62 HD2 0.01 -0.05 -0.11 -0.04 7.15 6.95 2zczC1 TYR 62 HE2 0.01 -0.00 -0.11 -0.04 6.85 6.70 2zczC1 ILE 63 H -0.36 0.73 0.33 -0.55 8.25 8.40 2zczC1 ILE 63 HA -0.08 0.37 1.07 -0.75 4.18 4.79 2zczC1 ILE 63 HB -0.11 0.03 0.18 -0.04 1.89 1.95 2zczC1 ILE 63 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 2zczC1 ILE 63 HG13 -0.03 -0.13 -0.47 -0.04 1.21 0.53 2zczC1 ILE 63 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 2zczC1 ILE 63 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.71 2zczC1 GLN 64 H -0.07 0.57 0.38 -0.55 8.47 8.81 2zczC1 GLN 64 HA -0.15 0.27 1.04 -0.75 4.36 4.77 2zczC1 GLN 64 HB2 0.01 -0.07 0.14 -0.04 2.15 2.19 2zczC1 GLN 64 HB3 -0.04 0.08 0.02 -0.04 2.02 2.04 2zczC1 GLN 64 HG2 -0.05 0.01 -0.06 -0.04 2.40 2.26 2zczC1 GLN 64 HG3 -0.12 -0.06 -0.29 -0.04 2.39 1.88 2zczC1 GLN 64 HE21 0.19 0.00 -0.07 -0.04 6.97 7.05 2zczC1 GLN 64 HE22 0.32 -0.01 -0.08 -0.04 7.69 7.88 2zczC1 THR 65 H -0.10 0.72 0.30 -0.55 8.28 8.66 2zczC1 THR 65 HA -0.21 0.27 0.77 -0.75 4.39 4.46 2zczC1 THR 65 HB -0.18 -0.02 0.24 -0.04 4.32 4.33 2zczC1 THR 65 HG23 -0.06 0.03 -0.12 -0.04 1.22 1.03 2zczC1 ARG 66 H -0.30 0.21 0.20 -0.55 8.46 8.02 2zczC1 ARG 66 HA -0.15 0.11 0.43 -0.75 4.34 3.97 2zczC1 ARG 66 HB2 -0.22 0.02 0.17 -0.04 1.90 1.83 2zczC1 ARG 66 HB3 -0.37 -0.01 0.13 -0.04 1.80 1.50 2zczC1 ARG 66 HG2 -0.03 0.02 -0.05 -0.04 1.67 1.57 2zczC1 ARG 66 HG3 -0.06 0.02 0.12 -0.04 1.67 1.70 2zczC1 ARG 66 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2zczC1 ARG 66 HD3 -0.05 0.01 0.03 -0.04 3.22 3.17 2zczC1 HIS 67 H -0.27 -0.01 -0.34 -0.55 8.41 7.25 2zczC1 HIS 67 HA -0.03 0.16 0.53 -0.75 4.63 4.54 2zczC1 HIS 67 HB2 -0.03 -0.00 -0.04 -0.04 3.26 3.15 2zczC1 HIS 67 HB3 -0.03 0.03 0.09 -0.04 3.20 3.25 2zczC1 HIS 67 HD2 -0.02 0.02 -0.02 -0.04 6.97 6.91 2zczC1 HIS 67 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 2zczC1 GLY 68 H -0.03 0.42 -0.26 -0.55 8.43 8.00 2zczC1 GLY 68 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 2zczC1 GLY 68 HA3 0.00 0.22 1.01 -0.51 4.01 4.74 2zczC1 VAL 69 H -0.04 0.18 0.21 -0.55 8.24 8.05 2zczC1 VAL 69 HA -0.20 0.30 0.93 -0.75 4.13 4.42 2zczC1 VAL 69 HB -0.04 -0.02 0.13 -0.04 2.12 2.15 2zczC1 VAL 69 HG13 -0.32 -0.02 -0.16 -0.04 0.97 0.43 2zczC1 VAL 69 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.82 2zczC1 ILE 70 H -0.23 0.74 0.35 -0.55 8.25 8.56 2zczC1 ILE 70 HA -0.07 0.09 0.39 -0.75 4.18 3.83 2zczC1 ILE 70 HB -0.04 0.11 0.14 -0.04 1.89 2.05 2zczC1 ILE 70 HG12 -0.02 -0.00 -0.02 -0.04 1.49 1.40 2zczC1 ILE 70 HG13 -0.03 -0.04 -0.22 -0.04 1.21 0.88 2zczC1 ILE 70 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.78 2zczC1 ILE 70 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.83 2zczC1 GLU 71 H -0.03 0.26 0.09 -0.55 8.60 8.38 2zczC1 GLU 71 HA 0.03 0.17 1.09 -0.75 4.29 4.82 2zczC1 GLU 71 HB2 0.35 -0.02 0.01 -0.04 2.09 2.39 2zczC1 GLU 71 HB3 0.11 0.01 0.11 -0.04 1.99 2.18 2zczC1 GLU 71 HG2 0.10 0.03 -0.37 -0.04 2.34 2.06 2zczC1 GLU 71 HG3 0.21 -0.03 -0.09 -0.04 2.34 2.39 2zczC1 SER 72 H 0.05 0.52 0.17 -0.55 8.46 8.65 2zczC1 SER 72 HA 0.04 0.03 0.12 -0.75 4.49 3.92 2zczC1 SER 72 HB2 0.02 0.67 0.80 -0.04 3.95 5.40 2zczC1 SER 72 HB3 0.01 -0.04 0.09 -0.04 3.93 3.96