============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 22 1.000 53.328 138.524 47.205 -99.200 -91.000 PHE 25 1.000 48.825 148.977 40.983 -99.200 -91.000 HIS 41 0.900 24.436 141.291 40.775 -99.200 -91.000 TRP 52 1.040 42.105 143.141 53.698 -99.200 -91.000 TRP6 52 1.020 42.999 143.325 51.517 -99.200 -91.000 PHE 57 1.000 50.954 127.443 51.339 -99.200 -91.000 PHE 61 1.000 44.534 129.088 59.386 -99.200 -91.000 TYR 72 0.840 30.782 134.851 56.889 -99.200 -91.000 HIS 88 0.900 56.769 131.126 46.636 -99.200 -91.000 TYR 89 0.840 52.143 131.187 38.676 -99.200 -91.000 TYR 91 0.840 56.297 124.214 44.320 -99.200 -91.000 PHE 113 1.000 40.939 129.398 41.986 -99.200 -91.000 PHE 153 1.000 22.177 120.922 45.076 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zisA1 MET 1 HA 0.00 -0.05 0.17 -0.75 4.52 3.89 1zisA1 MET 1 HB2 0.00 -0.02 -0.13 -0.04 2.15 1.96 1zisA1 MET 1 HB3 0.01 -0.01 0.02 -0.04 2.03 2.01 1zisA1 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 1zisA1 MET 1 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1zisA1 MET 1 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 1zisA1 ASN 2 H 0.00 0.15 0.08 -0.55 8.53 8.21 1zisA1 ASN 2 HA -0.00 0.16 0.95 -0.75 4.76 5.11 1zisA1 ASN 2 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 1zisA1 ASN 2 HB3 -0.01 0.05 0.01 -0.04 2.79 2.79 1zisA1 ASN 2 HD21 -0.00 0.00 -0.04 -0.04 7.03 6.95 1zisA1 ASN 2 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1zisA1 ILE 3 H -0.01 0.16 0.11 -0.55 8.25 7.97 1zisA1 ILE 3 HA 0.00 0.14 0.72 -0.75 4.18 4.29 1zisA1 ILE 3 HB -0.01 -0.02 0.04 -0.04 1.89 1.87 1zisA1 ILE 3 HG12 -0.00 0.05 -0.04 -0.04 1.49 1.45 1zisA1 ILE 3 HG13 0.00 -0.01 -0.05 -0.04 1.21 1.11 1zisA1 ILE 3 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.70 1zisA1 ILE 3 HD13 0.00 0.01 -0.27 -0.04 0.88 0.58 1zisA1 ILE 4 H 0.00 0.24 0.16 -0.55 8.25 8.10 1zisA1 ILE 4 HA -0.05 0.13 0.84 -0.75 4.18 4.34 1zisA1 ILE 4 HB -0.00 -0.03 0.17 -0.04 1.89 1.99 1zisA1 ILE 4 HG12 -0.07 0.05 -0.13 -0.04 1.49 1.30 1zisA1 ILE 4 HG13 -0.02 -0.05 -0.30 -0.04 1.21 0.80 1zisA1 ILE 4 HG23 -0.22 0.03 -0.00 -0.04 0.93 0.70 1zisA1 ILE 4 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1zisA1 GLN 5 H -0.03 0.15 0.07 -0.55 8.47 8.12 1zisA1 GLN 5 HA 0.01 0.24 0.94 -0.75 4.36 4.80 1zisA1 GLN 5 HB2 -0.01 -0.01 -0.06 -0.04 2.15 2.03 1zisA1 GLN 5 HB3 0.00 -0.13 0.10 -0.04 2.02 1.95 1zisA1 GLN 5 HG2 0.01 0.06 -0.05 -0.04 2.40 2.37 1zisA1 GLN 5 HG3 -0.00 -0.07 -0.40 -0.04 2.39 1.87 1zisA1 GLN 5 HE21 0.01 -0.02 -0.04 -0.04 6.97 6.88 1zisA1 GLN 5 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1zisA1 GLY 6 H 0.01 0.28 0.10 -0.55 8.43 8.27 1zisA1 GLY 6 HA2 -0.00 0.10 0.59 -0.51 4.01 4.19 1zisA1 GLY 6 HA3 0.01 0.16 0.37 -0.51 4.01 4.04 1zisA1 ASN 7 H 0.01 0.15 0.10 -0.55 8.53 8.24 1zisA1 ASN 7 HA 0.02 0.13 0.68 -0.75 4.76 4.84 1zisA1 ASN 7 HB2 0.02 -0.05 0.13 -0.04 2.88 2.94 1zisA1 ASN 7 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 1zisA1 ASN 7 HD21 0.01 0.11 0.04 -0.04 7.03 7.15 1zisA1 ASN 7 HD22 0.00 -0.05 0.10 -0.04 7.74 7.75 1zisA1 LEU 8 H 0.04 0.12 0.09 -0.55 8.37 8.07 1zisA1 LEU 8 HA 0.06 0.25 0.70 -0.75 4.35 4.61 1zisA1 LEU 8 HB2 0.11 -0.03 0.14 -0.04 1.64 1.83 1zisA1 LEU 8 HB3 0.32 0.02 0.22 -0.04 1.64 2.16 1zisA1 LEU 8 HG 0.11 -0.02 0.02 -0.04 1.64 1.71 1zisA1 LEU 8 HD13 0.00 0.03 -0.12 -0.04 0.93 0.80 1zisA1 LEU 8 HD23 0.04 -0.03 -0.02 -0.04 0.89 0.84 1zisA1 VAL 9 H 0.04 0.13 -0.47 -0.55 8.24 7.39 1zisA1 VAL 9 HA 0.06 0.20 0.86 -0.75 4.13 4.49 1zisA1 VAL 9 HB 0.02 0.01 0.13 -0.04 2.12 2.23 1zisA1 VAL 9 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1zisA1 VAL 9 HG23 0.01 -0.02 -0.02 -0.04 0.95 0.88 1zisA1 GLY 10 H 0.09 0.75 0.29 -0.55 8.43 9.02 1zisA1 GLY 10 HA2 0.04 0.10 0.39 -0.51 4.01 4.02 1zisA1 GLY 10 HA3 0.06 -0.03 0.13 -0.51 4.01 3.67 1zisA1 THR 11 H 0.03 0.05 -0.21 -0.55 8.28 7.60 1zisA1 THR 11 HA 0.02 0.25 0.31 -0.75 4.39 4.21 1zisA1 THR 11 HB 0.01 -0.02 0.06 -0.04 4.32 4.34 1zisA1 THR 11 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1zisA1 GLY 12 H 0.02 0.10 0.23 -0.55 8.43 8.23 1zisA1 GLY 12 HA2 0.01 -0.06 0.38 -0.51 4.01 3.83 1zisA1 GLY 12 HA3 0.01 0.10 0.51 -0.51 4.01 4.12 1zisA1 LEU 13 H 0.02 0.50 -0.28 -0.55 8.37 8.07 1zisA1 LEU 13 HA 0.02 0.11 0.59 -0.75 4.35 4.31 1zisA1 LEU 13 HB2 0.02 0.05 0.05 -0.04 1.64 1.72 1zisA1 LEU 13 HB3 0.03 -0.07 -0.07 -0.04 1.64 1.49 1zisA1 LEU 13 HG 0.02 0.12 -0.19 -0.04 1.64 1.55 1zisA1 LEU 13 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 1zisA1 LEU 13 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 1zisA1 LYS 14 H 0.04 0.17 0.22 -0.55 8.42 8.30 1zisA1 LYS 14 HA 0.07 0.25 0.99 -0.75 4.32 4.87 1zisA1 LYS 14 HB2 0.01 -0.00 0.17 -0.04 1.87 2.01 1zisA1 LYS 14 HB3 0.05 0.04 0.27 -0.04 1.79 2.11 1zisA1 LYS 14 HG2 0.04 0.02 0.08 -0.04 1.46 1.56 1zisA1 LYS 14 HG3 0.02 -0.06 0.12 -0.04 1.46 1.50 1zisA1 LYS 14 HD2 -0.12 0.26 0.12 -0.04 1.69 1.91 1zisA1 LYS 14 HD3 -0.05 -0.10 0.04 -0.04 1.68 1.53 1zisA1 LYS 14 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1zisA1 LYS 14 HE3 -0.04 -0.04 0.03 -0.04 2.99 2.89 1zisA1 ILE 15 H 0.09 0.52 0.24 -0.55 8.25 8.56 1zisA1 ILE 15 HA 0.07 0.25 1.15 -0.75 4.18 4.90 1zisA1 ILE 15 HB 0.00 -0.04 -0.01 -0.04 1.89 1.80 1zisA1 ILE 15 HG12 0.03 0.01 -0.34 -0.04 1.49 1.15 1zisA1 ILE 15 HG13 -0.00 -0.03 -0.17 -0.04 1.21 0.96 1zisA1 ILE 15 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.60 1zisA1 ILE 15 HD13 0.02 0.04 -0.29 -0.04 0.88 0.61 1zisA1 GLY 16 H -0.18 0.57 0.40 -0.55 8.43 8.68 1zisA1 GLY 16 HA2 -0.42 0.21 1.03 -0.51 4.01 4.32 1zisA1 GLY 16 HA3 -0.92 0.01 0.32 -0.51 4.01 2.91 1zisA1 ILE 17 H -0.22 0.82 0.42 -0.55 8.25 8.73 1zisA1 ILE 17 HA -0.17 0.31 1.15 -0.75 4.18 4.71 1zisA1 ILE 17 HB -0.17 -0.06 0.03 -0.04 1.89 1.66 1zisA1 ILE 17 HG12 -0.11 0.01 -0.17 -0.04 1.49 1.18 1zisA1 ILE 17 HG13 -0.11 0.00 -0.56 -0.04 1.21 0.50 1zisA1 ILE 17 HG23 -0.20 -0.02 -0.22 -0.04 0.93 0.45 1zisA1 ILE 17 HD13 -0.08 -0.01 -0.20 -0.04 0.88 0.54 1zisA1 VAL 18 H -0.16 0.68 0.34 -0.55 8.24 8.55 1zisA1 VAL 18 HA -0.19 0.33 1.05 -0.75 4.13 4.56 1zisA1 VAL 18 HB -0.09 -0.08 0.13 -0.04 2.12 2.05 1zisA1 VAL 18 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.78 1zisA1 VAL 18 HG23 -0.09 0.01 -0.28 -0.04 0.95 0.54 1zisA1 VAL 19 H -0.44 0.60 0.27 -0.55 8.24 8.12 1zisA1 VAL 19 HA -0.27 0.37 1.16 -0.75 4.13 4.64 1zisA1 VAL 19 HB -1.94 -0.04 -0.07 -0.04 2.12 0.03 1zisA1 VAL 19 HG13 -0.42 0.03 -0.14 -0.04 0.97 0.40 1zisA1 VAL 19 HG23 -0.58 0.00 -0.24 -0.04 0.95 0.09 1zisA1 GLY 20 H -0.03 0.44 0.29 -0.55 8.43 8.58 1zisA1 GLY 20 HA2 0.18 0.20 0.59 -0.51 4.01 4.46 1zisA1 GLY 20 HA3 0.14 -0.15 0.23 -0.51 4.01 3.72 1zisA1 ARG 21 H 0.33 0.70 0.38 -0.55 8.46 9.31 1zisA1 ARG 21 HA 0.43 0.04 0.44 -0.75 4.34 4.50 1zisA1 ARG 21 HB2 0.14 0.01 0.15 -0.04 1.90 2.15 1zisA1 ARG 21 HB3 0.02 -0.07 0.08 -0.04 1.80 1.79 1zisA1 ARG 21 HG2 0.35 -0.02 -0.05 -0.04 1.67 1.90 1zisA1 ARG 21 HG3 0.29 0.36 -0.14 -0.04 1.67 2.14 1zisA1 ARG 21 HD2 0.11 -0.01 -0.22 -0.04 3.22 3.06 1zisA1 ARG 21 HD3 0.03 -0.05 -0.05 -0.04 3.22 3.12 1zisA1 PHE 22 H 0.34 0.45 0.19 -0.55 8.34 8.77 1zisA1 PHE 22 HA 0.09 -0.02 0.48 -0.75 4.62 4.41 1zisA1 PHE 22 HB2 0.10 0.10 0.25 -0.04 3.15 3.55 1zisA1 PHE 22 HB3 0.10 -0.05 0.15 -0.04 3.06 3.21 1zisA1 PHE 22 HD2 0.08 0.04 -0.07 -0.04 7.28 7.29 1zisA1 PHE 22 HE2 0.07 0.02 0.03 -0.04 7.38 7.46 1zisA1 PHE 22 HZ 0.06 0.02 0.03 -0.04 7.32 7.39 1zisA1 ASN 23 H -0.06 0.12 0.27 -0.55 8.53 8.32 1zisA1 ASN 23 HA 0.15 0.00 0.42 -0.75 4.76 4.57 1zisA1 ASN 23 HB2 0.29 0.35 0.07 -0.04 2.88 3.54 1zisA1 ASN 23 HB3 0.20 -0.13 0.28 -0.04 2.79 3.10 1zisA1 ASN 23 HD21 0.29 -0.12 0.03 -0.04 7.03 7.19 1zisA1 ASN 23 HD22 0.25 0.71 0.10 -0.04 7.74 8.76 1zisA1 ASP 24 H 0.12 0.38 -0.00 -0.55 8.40 8.35 1zisA1 ASP 24 HA 0.23 0.03 0.30 -0.75 4.63 4.45 1zisA1 ASP 24 HB2 0.08 -0.03 0.08 -0.04 2.71 2.80 1zisA1 ASP 24 HB3 0.12 0.32 0.22 -0.04 2.70 3.31 1zisA1 PHE 25 H 0.24 0.01 -0.48 -0.55 8.34 7.56 1zisA1 PHE 25 HA 0.03 0.10 0.35 -0.75 4.62 4.34 1zisA1 PHE 25 HB2 0.02 -0.01 0.07 -0.04 3.15 3.18 1zisA1 PHE 25 HB3 0.04 -0.05 -0.01 -0.04 3.06 3.00 1zisA1 PHE 25 HD2 0.02 -0.02 -0.13 -0.04 7.28 7.11 1zisA1 PHE 25 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1zisA1 PHE 25 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1zisA1 ILE 26 H 0.23 0.47 -0.22 -0.55 8.25 8.18 1zisA1 ILE 26 HA 0.08 0.19 0.73 -0.75 4.18 4.43 1zisA1 ILE 26 HB 0.14 0.08 0.16 -0.04 1.89 2.23 1zisA1 ILE 26 HG12 0.30 -0.09 -0.08 -0.04 1.49 1.58 1zisA1 ILE 26 HG13 0.16 -0.05 -0.04 -0.04 1.21 1.23 1zisA1 ILE 26 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.77 1zisA1 ILE 26 HD13 0.22 0.03 -0.20 -0.04 0.88 0.89 1zisA1 THR 27 H 0.14 0.47 0.09 -0.55 8.28 8.43 1zisA1 THR 27 HA 0.05 0.00 0.24 -0.75 4.39 3.92 1zisA1 THR 27 HB 0.06 -0.01 -0.05 -0.04 4.32 4.27 1zisA1 THR 27 HG23 0.12 0.02 -0.08 -0.04 1.22 1.24 1zisA1 SER 28 H 0.15 0.58 -0.26 -0.55 8.46 8.38 1zisA1 SER 28 HA 0.27 0.02 0.42 -0.75 4.49 4.45 1zisA1 SER 28 HB2 0.11 -0.03 0.03 -0.04 3.95 4.02 1zisA1 SER 28 HB3 0.17 -0.00 0.09 -0.04 3.93 4.15 1zisA1 LYS 29 H 0.00 0.41 -0.23 -0.55 8.42 8.05 1zisA1 LYS 29 HA -0.01 0.03 0.47 -0.75 4.32 4.04 1zisA1 LYS 29 HB2 -0.03 0.15 0.21 -0.04 1.87 2.15 1zisA1 LYS 29 HB3 -0.03 0.10 0.12 -0.04 1.79 1.95 1zisA1 LYS 29 HG2 -0.14 0.02 0.09 -0.04 1.46 1.39 1zisA1 LYS 29 HG3 -0.11 0.02 0.11 -0.04 1.46 1.44 1zisA1 LYS 29 HD2 -0.04 -0.01 0.08 -0.04 1.69 1.68 1zisA1 LYS 29 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 1zisA1 LYS 29 HE2 -0.06 0.04 0.04 -0.04 2.99 2.97 1zisA1 LYS 29 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 1zisA1 LEU 30 H 0.01 0.31 -0.34 -0.55 8.37 7.80 1zisA1 LEU 30 HA -0.02 -0.07 0.50 -0.75 4.35 4.01 1zisA1 LEU 30 HB2 -0.02 0.23 0.17 -0.04 1.64 1.98 1zisA1 LEU 30 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.52 1zisA1 LEU 30 HG 0.01 0.10 -0.13 -0.04 1.64 1.58 1zisA1 LEU 30 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1zisA1 LEU 30 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.86 1zisA1 LEU 31 H -0.00 0.59 -0.09 -0.55 8.37 8.32 1zisA1 LEU 31 HA -0.08 0.03 0.34 -0.75 4.35 3.89 1zisA1 LEU 31 HB2 -0.13 -0.00 0.04 -0.04 1.64 1.51 1zisA1 LEU 31 HB3 0.05 0.14 0.18 -0.04 1.64 1.97 1zisA1 LEU 31 HG 0.02 0.00 -0.30 -0.04 1.64 1.32 1zisA1 LEU 31 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1zisA1 LEU 31 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 1zisA1 SER 32 H 0.02 0.64 -0.05 -0.55 8.46 8.52 1zisA1 SER 32 HA 0.01 0.03 0.39 -0.75 4.49 4.17 1zisA1 SER 32 HB2 0.01 -0.03 0.05 -0.04 3.95 3.95 1zisA1 SER 32 HB3 0.03 0.04 0.10 -0.04 3.93 4.05 1zisA1 GLY 33 H -0.01 0.34 -0.58 -0.55 8.43 7.64 1zisA1 GLY 33 HA2 -0.00 0.05 0.39 -0.51 4.01 3.94 1zisA1 GLY 33 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.74 1zisA1 ALA 34 H -0.03 0.53 -0.20 -0.55 8.40 8.15 1zisA1 ALA 34 HA -0.04 0.03 0.22 -0.75 4.34 3.79 1zisA1 ALA 34 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 1zisA1 GLU 35 H -0.02 0.60 -0.20 -0.55 8.60 8.43 1zisA1 GLU 35 HA -0.01 0.04 0.32 -0.75 4.29 3.88 1zisA1 GLU 35 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 1zisA1 GLU 35 HB3 0.01 0.05 0.15 -0.04 1.99 2.15 1zisA1 GLU 35 HG2 0.01 0.00 -0.36 -0.04 2.34 1.95 1zisA1 GLU 35 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1zisA1 ASP 36 H 0.01 0.58 -0.09 -0.55 8.40 8.35 1zisA1 ASP 36 HA 0.02 -0.01 0.37 -0.75 4.63 4.25 1zisA1 ASP 36 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1zisA1 ASP 36 HB3 0.01 0.08 0.13 -0.04 2.70 2.88 1zisA1 ALA 37 H 0.01 0.52 -0.27 -0.55 8.40 8.12 1zisA1 ALA 37 HA 0.10 -0.01 0.34 -0.75 4.34 4.02 1zisA1 ALA 37 HB3 -0.03 0.00 0.11 -0.04 1.41 1.46 1zisA1 LEU 38 H -0.00 0.66 -0.14 -0.55 8.37 8.34 1zisA1 LEU 38 HA -0.01 0.00 0.32 -0.75 4.35 3.91 1zisA1 LEU 38 HB2 0.00 0.13 0.13 -0.04 1.64 1.86 1zisA1 LEU 38 HB3 0.01 -0.06 -0.11 -0.04 1.64 1.44 1zisA1 LEU 38 HG -0.04 0.10 0.02 -0.04 1.64 1.68 1zisA1 LEU 38 HD13 -0.03 -0.03 -0.17 -0.04 0.93 0.66 1zisA1 LEU 38 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.71 1zisA1 LEU 39 H 0.03 0.64 -0.06 -0.55 8.37 8.43 1zisA1 LEU 39 HA 0.03 0.27 0.43 -0.75 4.35 4.32 1zisA1 LEU 39 HB2 0.03 0.05 0.17 -0.04 1.64 1.84 1zisA1 LEU 39 HB3 0.02 -0.07 0.03 -0.04 1.64 1.58 1zisA1 LEU 39 HG 0.02 0.24 -0.01 -0.04 1.64 1.85 1zisA1 LEU 39 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.85 1zisA1 LEU 39 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 1zisA1 ARG 40 H 0.06 0.73 -0.02 -0.55 8.46 8.67 1zisA1 ARG 40 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 1zisA1 ARG 40 HB2 0.08 0.10 0.09 -0.04 1.90 2.13 1zisA1 ARG 40 HB3 -0.02 -0.07 0.14 -0.04 1.80 1.81 1zisA1 ARG 40 HG2 0.01 -0.07 0.03 -0.04 1.67 1.61 1zisA1 ARG 40 HG3 0.03 0.19 0.10 -0.04 1.67 1.95 1zisA1 ARG 40 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.18 1zisA1 ARG 40 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1zisA1 HIS 41 H 0.16 0.35 -0.85 -0.55 8.41 7.53 1zisA1 HIS 41 HA 0.00 0.14 0.91 -0.75 4.63 4.92 1zisA1 HIS 41 HB2 0.00 0.16 0.14 -0.04 3.26 3.52 1zisA1 HIS 41 HB3 0.00 -0.14 0.19 -0.04 3.20 3.21 1zisA1 HIS 41 HD2 0.00 0.29 0.20 -0.04 6.97 7.41 1zisA1 HIS 41 HE1 -0.00 -0.09 -0.03 -0.04 7.75 7.59 1zisA1 GLY 42 H 0.05 0.71 -0.03 -0.55 8.43 8.61 1zisA1 GLY 42 HA2 0.02 0.00 0.29 -0.51 4.01 3.81 1zisA1 GLY 42 HA3 0.03 0.02 0.82 -0.51 4.01 4.37 1zisA1 VAL 43 H 0.06 0.45 -0.06 -0.55 8.24 8.14 1zisA1 VAL 43 HA 0.03 0.11 0.43 -0.75 4.13 3.94 1zisA1 VAL 43 HB 0.03 -0.10 -0.31 -0.04 2.12 1.70 1zisA1 VAL 43 HG13 0.02 0.06 -0.24 -0.04 0.97 0.77 1zisA1 VAL 43 HG23 0.03 0.05 -0.07 -0.04 0.95 0.91 1zisA1 ASP 44 H 0.02 0.20 0.17 -0.55 8.40 8.25 1zisA1 ASP 44 HA 0.02 0.12 0.63 -0.75 4.63 4.65 1zisA1 ASP 44 HB2 0.02 0.09 0.12 -0.04 2.71 2.89 1zisA1 ASP 44 HB3 0.02 0.05 0.17 -0.04 2.70 2.90 1zisA1 THR 45 H 0.02 0.19 0.17 -0.55 8.28 8.11 1zisA1 THR 45 HA 0.02 0.10 0.27 -0.75 4.39 4.02 1zisA1 THR 45 HB 0.02 0.03 0.13 -0.04 4.32 4.46 1zisA1 THR 45 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 1zisA1 ASN 46 H 0.02 0.02 -0.36 -0.55 8.53 7.66 1zisA1 ASN 46 HA 0.03 0.15 0.54 -0.75 4.76 4.73 1zisA1 ASN 46 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.85 1zisA1 ASN 46 HB3 0.02 0.05 0.07 -0.04 2.79 2.88 1zisA1 ASN 46 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 1zisA1 ASN 46 HD22 0.02 0.04 0.03 -0.04 7.74 7.80 1zisA1 ASP 47 H 0.03 0.56 -0.24 -0.55 8.40 8.19 1zisA1 ASP 47 HA 0.04 0.12 0.63 -0.75 4.63 4.67 1zisA1 ASP 47 HB2 0.03 0.06 0.20 -0.04 2.71 2.95 1zisA1 ASP 47 HB3 0.04 0.04 0.35 -0.04 2.70 3.09 1zisA1 ILE 48 H 0.04 0.25 -0.67 -0.55 8.25 7.32 1zisA1 ILE 48 HA 0.05 0.38 1.06 -0.75 4.18 4.92 1zisA1 ILE 48 HB 0.02 0.09 0.11 -0.04 1.89 2.07 1zisA1 ILE 48 HG12 0.02 0.01 -0.22 -0.04 1.49 1.25 1zisA1 ILE 48 HG13 0.03 0.06 -0.38 -0.04 1.21 0.88 1zisA1 ILE 48 HG23 -0.02 -0.04 -0.25 -0.04 0.93 0.58 1zisA1 ILE 48 HD13 0.01 -0.04 -0.18 -0.04 0.88 0.63 1zisA1 ASP 49 H 0.05 0.58 0.29 -0.55 8.40 8.76 1zisA1 ASP 49 HA 0.05 0.16 0.96 -0.75 4.63 5.04 1zisA1 ASP 49 HB2 0.07 -0.03 0.10 -0.04 2.71 2.82 1zisA1 ASP 49 HB3 0.09 -0.02 -0.04 -0.04 2.70 2.68 1zisA1 VAL 50 H 0.01 0.22 0.16 -0.55 8.24 8.08 1zisA1 VAL 50 HA -0.14 0.28 1.09 -0.75 4.13 4.61 1zisA1 VAL 50 HB 0.01 -0.02 0.08 -0.04 2.12 2.16 1zisA1 VAL 50 HG13 -0.35 -0.03 -0.22 -0.04 0.97 0.33 1zisA1 VAL 50 HG23 -0.05 0.01 -0.22 -0.04 0.95 0.65 1zisA1 ALA 51 H -0.18 0.87 0.41 -0.55 8.40 8.96 1zisA1 ALA 51 HA 0.05 0.14 0.99 -0.75 4.34 4.77 1zisA1 ALA 51 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 1zisA1 TRP 52 H 0.29 0.18 0.15 -0.55 7.97 8.04 1zisA1 TRP 52 HA 0.03 0.29 0.93 -0.75 4.62 5.11 1zisA1 TRP 52 HB2 0.02 -0.01 0.11 -0.04 3.23 3.31 1zisA1 TRP 52 HB3 0.03 -0.01 -0.06 -0.04 3.23 3.14 1zisA1 TRP 52 HD1 0.01 0.06 -0.07 -0.04 7.22 7.18 1zisA1 TRP 52 HE1 0.01 0.03 -0.10 -0.04 10.20 10.09 1zisA1 TRP 52 HE3 0.03 0.03 -0.30 -0.04 7.59 7.31 1zisA1 TRP 52 HZ2 0.00 0.01 -0.08 -0.04 7.44 7.32 1zisA1 TRP 52 HZ3 0.03 0.15 -0.33 -0.04 7.13 6.94 1zisA1 TRP 52 HH2 0.01 -0.07 -0.15 -0.04 7.19 6.93 1zisA1 VAL 53 H 0.22 0.60 0.32 -0.55 8.24 8.83 1zisA1 VAL 53 HA 0.16 0.24 0.85 -0.75 4.13 4.62 1zisA1 VAL 53 HB 0.11 -0.07 -0.02 -0.04 2.12 2.10 1zisA1 VAL 53 HG13 0.11 0.04 -0.33 -0.04 0.97 0.74 1zisA1 VAL 53 HG23 0.09 -0.00 -0.35 -0.04 0.95 0.65 1zisA1 PRO 54 HA 0.15 0.07 0.47 -0.51 4.44 4.62 1zisA1 PRO 54 HB2 0.12 -0.16 0.21 -0.04 2.28 2.41 1zisA1 PRO 54 HB3 0.11 0.06 0.11 -0.04 2.02 2.26 1zisA1 PRO 54 HG2 0.05 0.08 0.11 -0.04 2.03 2.23 1zisA1 PRO 54 HG3 0.07 0.09 0.11 -0.04 2.03 2.26 1zisA1 PRO 54 HD2 0.09 0.07 0.19 -0.04 3.68 3.99 1zisA1 PRO 54 HD3 0.10 0.24 0.23 -0.04 3.65 4.17 1zisA1 GLY 55 H 0.15 0.15 0.07 -0.55 8.43 8.26 1zisA1 GLY 55 HA2 0.23 0.20 0.98 -0.51 4.01 4.91 1zisA1 GLY 55 HA3 0.16 0.03 0.35 -0.51 4.01 4.04 1zisA1 ALA 56 H 0.04 0.21 0.12 -0.55 8.40 8.22 1zisA1 ALA 56 HA 0.05 0.13 0.33 -0.75 4.34 4.09 1zisA1 ALA 56 HB3 -0.00 0.03 -0.01 -0.04 1.41 1.38 1zisA1 PHE 57 H 0.19 -0.00 -0.30 -0.55 8.34 7.68 1zisA1 PHE 57 HA -0.01 0.16 0.38 -0.75 4.62 4.40 1zisA1 PHE 57 HB2 -0.02 -0.07 0.06 -0.04 3.15 3.07 1zisA1 PHE 57 HB3 0.01 -0.00 -0.03 -0.04 3.06 2.99 1zisA1 PHE 57 HD2 -0.02 -0.03 -0.13 -0.04 7.28 7.06 1zisA1 PHE 57 HE2 0.01 0.02 -0.06 -0.04 7.38 7.30 1zisA1 PHE 57 HZ 0.00 0.04 -0.02 -0.04 7.32 7.29 1zisA1 GLU 58 H 0.17 0.15 -0.36 -0.55 8.60 8.02 1zisA1 GLU 58 HA 0.14 0.12 0.46 -0.75 4.29 4.26 1zisA1 GLU 58 HB2 0.12 0.11 0.06 -0.04 2.09 2.33 1zisA1 GLU 58 HB3 0.10 0.04 -0.03 -0.04 1.99 2.05 1zisA1 GLU 58 HG2 0.05 0.01 0.07 -0.04 2.34 2.43 1zisA1 GLU 58 HG3 0.01 0.09 0.02 -0.04 2.34 2.41 1zisA1 ILE 59 H 0.07 0.15 -0.35 -0.55 8.25 7.56 1zisA1 ILE 59 HA 0.05 0.00 0.20 -0.75 4.18 3.68 1zisA1 ILE 59 HB 0.02 0.21 0.06 -0.04 1.89 2.13 1zisA1 ILE 59 HG12 0.01 0.01 -0.25 -0.04 1.49 1.23 1zisA1 ILE 59 HG13 0.05 -0.06 -0.06 -0.04 1.21 1.09 1zisA1 ILE 59 HG23 -0.00 -0.00 -0.21 -0.04 0.93 0.67 1zisA1 ILE 59 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 1zisA1 PRO 60 HA -0.00 0.07 0.26 -0.51 4.44 4.25 1zisA1 PRO 60 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.24 1zisA1 PRO 60 HB3 -0.05 -0.04 -0.10 -0.04 2.02 1.79 1zisA1 PRO 60 HG2 -0.15 0.10 0.04 -0.04 2.03 1.97 1zisA1 PRO 60 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 1zisA1 PRO 60 HD2 -0.02 0.35 -0.37 -0.04 3.68 3.60 1zisA1 PRO 60 HD3 -0.01 0.22 0.03 -0.04 3.65 3.85 1zisA1 PHE 61 H 0.19 0.22 -0.27 -0.55 8.34 7.92 1zisA1 PHE 61 HA -0.00 0.05 0.36 -0.75 4.62 4.27 1zisA1 PHE 61 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 1zisA1 PHE 61 HB3 0.04 0.13 0.14 -0.04 3.06 3.33 1zisA1 PHE 61 HD2 0.03 0.00 -0.14 -0.04 7.28 7.14 1zisA1 PHE 61 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 1zisA1 PHE 61 HZ 0.03 0.01 -0.03 -0.04 7.32 7.29 1zisA1 ALA 62 H 0.22 0.41 -0.15 -0.55 8.40 8.33 1zisA1 ALA 62 HA 0.06 0.06 0.45 -0.75 4.34 4.15 1zisA1 ALA 62 HB3 0.10 0.00 -0.04 -0.04 1.41 1.43 1zisA1 ALA 63 H 0.01 0.64 -0.12 -0.55 8.40 8.39 1zisA1 ALA 63 HA -0.06 -0.00 0.27 -0.75 4.34 3.80 1zisA1 ALA 63 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1zisA1 LYS 64 H -0.06 0.59 -0.19 -0.55 8.42 8.21 1zisA1 LYS 64 HA -0.05 0.08 0.39 -0.75 4.32 3.98 1zisA1 LYS 64 HB2 -0.06 -0.02 0.07 -0.04 1.87 1.82 1zisA1 LYS 64 HB3 -0.13 0.07 0.11 -0.04 1.79 1.79 1zisA1 LYS 64 HG2 -0.11 -0.01 -0.21 -0.04 1.46 1.08 1zisA1 LYS 64 HG3 -0.06 0.03 -0.03 -0.04 1.46 1.36 1zisA1 LYS 64 HD2 -0.05 0.04 -0.05 -0.04 1.69 1.59 1zisA1 LYS 64 HD3 -0.06 -0.05 -0.06 -0.04 1.68 1.47 1zisA1 LYS 64 HE2 -0.05 0.05 -0.07 -0.04 2.99 2.89 1zisA1 LYS 64 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1zisA1 LYS 65 H -0.16 0.40 -0.17 -0.55 8.42 7.94 1zisA1 LYS 65 HA -0.10 0.04 0.38 -0.75 4.32 3.89 1zisA1 LYS 65 HB2 -0.13 0.05 0.14 -0.04 1.87 1.89 1zisA1 LYS 65 HB3 -0.08 -0.04 -0.01 -0.04 1.79 1.62 1zisA1 LYS 65 HG2 -0.27 -0.02 0.01 -0.04 1.46 1.14 1zisA1 LYS 65 HG3 -0.61 0.20 0.09 -0.04 1.46 1.10 1zisA1 LYS 65 HD2 -0.24 -0.04 -0.03 -0.04 1.69 1.34 1zisA1 LYS 65 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.51 1zisA1 LYS 65 HE2 -0.20 0.02 -0.02 -0.04 2.99 2.74 1zisA1 LYS 65 HE3 -0.74 -0.02 -0.02 -0.04 2.99 2.17 1zisA1 MET 66 H -0.03 0.62 -0.18 -0.55 8.47 8.32 1zisA1 MET 66 HA 0.12 0.01 0.41 -0.75 4.52 4.30 1zisA1 MET 66 HB2 -0.09 0.09 0.04 -0.04 2.15 2.15 1zisA1 MET 66 HB3 -0.18 -0.04 -0.09 -0.04 2.03 1.68 1zisA1 MET 66 HG2 0.02 -0.05 -0.05 -0.04 2.63 2.51 1zisA1 MET 66 HG3 -0.04 0.18 -0.05 -0.04 2.56 2.61 1zisA1 MET 66 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.93 1zisA1 ALA 67 H -0.00 0.55 -0.21 -0.55 8.40 8.19 1zisA1 ALA 67 HA 0.12 0.00 0.34 -0.75 4.34 4.05 1zisA1 ALA 67 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 1zisA1 GLU 68 H 0.00 0.48 -0.27 -0.55 8.60 8.27 1zisA1 GLU 68 HA -0.00 0.11 0.44 -0.75 4.29 4.08 1zisA1 GLU 68 HB2 -0.03 0.08 0.14 -0.04 2.09 2.25 1zisA1 GLU 68 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.87 1zisA1 GLU 68 HG2 -0.02 0.01 0.03 -0.04 2.34 2.31 1zisA1 GLU 68 HG3 -0.03 0.13 0.03 -0.04 2.34 2.42 1zisA1 THR 69 H 0.05 0.36 -0.40 -0.55 8.28 7.75 1zisA1 THR 69 HA -0.01 0.02 0.40 -0.75 4.39 4.06 1zisA1 THR 69 HB -0.02 -0.06 0.13 -0.04 4.32 4.33 1zisA1 THR 69 HG23 0.06 0.04 0.10 -0.04 1.22 1.38 1zisA1 LYS 70 H 0.02 0.44 -0.71 -0.55 8.42 7.62 1zisA1 LYS 70 HA 0.01 0.16 0.31 -0.75 4.32 4.04 1zisA1 LYS 70 HB2 -0.02 0.06 -0.26 -0.04 1.87 1.60 1zisA1 LYS 70 HB3 -0.02 -0.06 0.19 -0.04 1.79 1.86 1zisA1 LYS 70 HG2 0.00 0.07 0.09 -0.04 1.46 1.59 1zisA1 LYS 70 HG3 -0.00 0.13 -0.02 -0.04 1.46 1.53 1zisA1 LYS 70 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.63 1zisA1 LYS 70 HD3 -0.00 0.01 0.04 -0.04 1.68 1.69 1zisA1 LYS 70 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 1zisA1 LYS 70 HE3 -0.01 0.04 0.02 -0.04 2.99 2.99 1zisA1 LYS 71 H -0.14 -0.01 -0.81 -0.55 8.42 6.90 1zisA1 LYS 71 HA -0.21 0.12 0.48 -0.75 4.32 3.96 1zisA1 LYS 71 HB2 -0.26 0.04 0.01 -0.04 1.87 1.62 1zisA1 LYS 71 HB3 -0.69 -0.03 -0.04 -0.04 1.79 0.99 1zisA1 LYS 71 HG2 -0.91 -0.00 -0.10 -0.04 1.46 0.41 1zisA1 LYS 71 HG3 -0.31 -0.01 0.08 -0.04 1.46 1.18 1zisA1 LYS 71 HD2 -0.19 -0.01 -0.01 -0.04 1.69 1.43 1zisA1 LYS 71 HD3 -0.40 -0.03 -0.06 -0.04 1.68 1.15 1zisA1 LYS 71 HE2 -0.16 0.01 -0.07 -0.04 2.99 2.73 1zisA1 LYS 71 HE3 -0.13 -0.00 -0.01 -0.04 2.99 2.81 1zisA1 TYR 72 H -0.01 0.12 -0.33 -0.55 8.29 7.52 1zisA1 TYR 72 HA -0.01 0.21 1.01 -0.75 4.56 5.03 1zisA1 TYR 72 HB2 -0.01 -0.01 -0.14 -0.04 3.06 2.86 1zisA1 TYR 72 HB3 -0.01 0.07 0.04 -0.04 2.98 3.04 1zisA1 TYR 72 HD2 -0.01 0.11 -0.38 -0.04 7.15 6.83 1zisA1 TYR 72 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.70 1zisA1 ASP 73 H 0.12 0.68 0.41 -0.55 8.40 9.06 1zisA1 ASP 73 HA 0.05 0.17 0.62 -0.75 4.63 4.71 1zisA1 ASP 73 HB2 0.05 -0.04 0.14 -0.04 2.71 2.81 1zisA1 ASP 73 HB3 0.03 0.01 0.09 -0.04 2.70 2.80 1zisA1 ALA 74 H 0.08 0.27 0.19 -0.55 8.40 8.40 1zisA1 ALA 74 HA 0.02 0.30 0.55 -0.75 4.34 4.45 1zisA1 ALA 74 HB3 0.01 -0.02 -0.08 -0.04 1.41 1.28 1zisA1 ILE 75 H -0.02 0.66 0.29 -0.55 8.25 8.64 1zisA1 ILE 75 HA -0.12 0.27 1.07 -0.75 4.18 4.65 1zisA1 ILE 75 HB -0.05 0.05 0.06 -0.04 1.89 1.91 1zisA1 ILE 75 HG12 -0.28 -0.05 -0.05 -0.04 1.49 1.08 1zisA1 ILE 75 HG13 -0.04 0.02 -0.53 -0.04 1.21 0.62 1zisA1 ILE 75 HG23 -0.11 -0.03 -0.27 -0.04 0.93 0.47 1zisA1 ILE 75 HD13 -0.06 0.00 -0.22 -0.04 0.88 0.56 1zisA1 ILE 76 H -0.11 0.80 0.39 -0.55 8.25 8.78 1zisA1 ILE 76 HA -0.06 0.13 0.95 -0.75 4.18 4.45 1zisA1 ILE 76 HB -0.10 -0.03 0.09 -0.04 1.89 1.81 1zisA1 ILE 76 HG12 -0.06 0.06 -0.19 -0.04 1.49 1.26 1zisA1 ILE 76 HG13 -0.06 0.02 -0.21 -0.04 1.21 0.92 1zisA1 ILE 76 HG23 -0.08 -0.02 -0.26 -0.04 0.93 0.52 1zisA1 ILE 76 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 1zisA1 THR 77 H -0.05 0.62 0.26 -0.55 8.28 8.56 1zisA1 THR 77 HA -0.09 0.17 0.97 -0.75 4.39 4.68 1zisA1 THR 77 HB -0.02 -0.07 -0.05 -0.04 4.32 4.13 1zisA1 THR 77 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.03 1zisA1 LEU 78 H -0.13 0.93 0.35 -0.55 8.37 8.97 1zisA1 LEU 78 HA -0.12 0.36 0.97 -0.75 4.35 4.81 1zisA1 LEU 78 HB2 -0.18 0.05 -0.00 -0.04 1.64 1.46 1zisA1 LEU 78 HB3 -0.13 -0.08 -0.03 -0.04 1.64 1.37 1zisA1 LEU 78 HG -0.09 -0.08 -0.10 -0.04 1.64 1.33 1zisA1 LEU 78 HD13 -0.11 0.04 -0.28 -0.04 0.93 0.54 1zisA1 LEU 78 HD23 -0.12 0.00 -0.23 -0.04 0.89 0.50 1zisA1 GLY 79 H -0.10 0.55 0.31 -0.55 8.43 8.64 1zisA1 GLY 79 HA2 0.01 0.11 0.70 -0.51 4.01 4.32 1zisA1 GLY 79 HA3 -0.02 -0.03 0.27 -0.51 4.01 3.73 1zisA1 THR 80 H 0.06 0.24 0.10 -0.55 8.28 8.13 1zisA1 THR 80 HA 0.02 0.38 0.93 -0.75 4.39 4.97 1zisA1 THR 80 HB 0.13 0.02 0.15 -0.04 4.32 4.58 1zisA1 THR 80 HG23 0.10 -0.02 -0.17 -0.04 1.22 1.09 1zisA1 VAL 81 H 0.02 0.77 0.24 -0.55 8.24 8.72 1zisA1 VAL 81 HA -0.01 0.09 0.90 -0.75 4.13 4.37 1zisA1 VAL 81 HB -0.10 0.05 0.10 -0.04 2.12 2.13 1zisA1 VAL 81 HG13 -0.09 0.00 -0.12 -0.04 0.97 0.72 1zisA1 VAL 81 HG23 -0.09 -0.01 -0.19 -0.04 0.95 0.62 1zisA1 ILE 82 H 0.12 0.19 0.07 -0.55 8.25 8.08 1zisA1 ILE 82 HA 0.14 0.21 0.88 -0.75 4.18 4.66 1zisA1 ILE 82 HB 0.12 -0.01 0.00 -0.04 1.89 1.96 1zisA1 ILE 82 HG12 0.09 0.02 -0.28 -0.04 1.49 1.28 1zisA1 ILE 82 HG13 0.13 -0.03 -0.30 -0.04 1.21 0.97 1zisA1 ILE 82 HG23 0.04 0.04 -0.34 -0.04 0.93 0.63 1zisA1 ILE 82 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.80 1zisA1 ARG 83 H -0.13 0.59 0.21 -0.55 8.46 8.58 1zisA1 ARG 83 HA -0.13 -0.13 0.37 -0.75 4.34 3.69 1zisA1 ARG 83 HB2 -1.36 -0.02 0.10 -0.04 1.90 0.58 1zisA1 ARG 83 HB3 -0.36 0.05 0.24 -0.04 1.80 1.69 1zisA1 ARG 83 HG2 -0.18 0.18 -0.13 -0.04 1.67 1.50 1zisA1 ARG 83 HG3 -0.27 -0.17 0.10 -0.04 1.67 1.28 1zisA1 ARG 83 HD2 -0.32 -0.04 0.03 -0.04 3.22 2.85 1zisA1 ARG 83 HD3 -0.17 0.06 0.01 -0.04 3.22 3.07 1zisA1 GLY 84 H -0.00 0.00 0.15 -0.55 8.43 8.04 1zisA1 GLY 84 HA2 0.01 0.26 0.88 -0.51 4.01 4.66 1zisA1 GLY 84 HA3 0.05 -0.11 0.44 -0.51 4.01 3.88 1zisA1 ALA 85 H 0.03 0.09 0.20 -0.55 8.40 8.18 1zisA1 ALA 85 HA 0.00 0.24 0.69 -0.75 4.34 4.51 1zisA1 ALA 85 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1zisA1 THR 86 H 0.06 -0.08 0.01 -0.55 8.28 7.72 1zisA1 THR 86 HA 0.05 0.36 0.93 -0.75 4.39 4.97 1zisA1 THR 86 HB 0.10 0.00 0.20 -0.04 4.32 4.57 1zisA1 THR 86 HG23 0.04 0.04 -0.05 -0.04 1.22 1.20 1zisA1 THR 87 H 0.12 0.25 0.14 -0.55 8.28 8.24 1zisA1 THR 87 HA 0.02 0.21 0.65 -0.75 4.39 4.52 1zisA1 THR 87 HB -0.13 0.00 0.16 -0.04 4.32 4.32 1zisA1 THR 87 HG23 0.05 0.04 0.02 -0.04 1.22 1.29 1zisA1 HIS 88 H 0.23 0.05 -0.38 -0.55 8.41 7.77 1zisA1 HIS 88 HA 0.27 0.10 0.34 -0.75 4.63 4.59 1zisA1 HIS 88 HB2 0.09 0.04 0.08 -0.04 3.26 3.44 1zisA1 HIS 88 HB3 0.08 -0.05 0.03 -0.04 3.20 3.21 1zisA1 HIS 88 HD2 -0.01 0.01 -0.10 -0.04 6.97 6.83 1zisA1 HIS 88 HE1 -0.04 0.05 -0.01 -0.04 7.75 7.71 1zisA1 TYR 89 H 0.21 0.14 -0.31 -0.55 8.29 7.79 1zisA1 TYR 89 HA -0.09 0.01 0.25 -0.75 4.56 3.98 1zisA1 TYR 89 HB2 -0.01 -0.06 0.05 -0.04 3.06 2.99 1zisA1 TYR 89 HB3 -0.05 0.05 0.02 -0.04 2.98 2.96 1zisA1 TYR 89 HD2 -0.05 -0.01 -0.37 -0.04 7.15 6.67 1zisA1 TYR 89 HE2 -0.02 0.12 -0.14 -0.04 6.85 6.77 1zisA1 ASP 90 H -0.05 0.22 -0.31 -0.55 8.40 7.71 1zisA1 ASP 90 HA -0.21 0.03 0.35 -0.75 4.63 4.05 1zisA1 ASP 90 HB2 -0.74 0.18 0.18 -0.04 2.71 2.29 1zisA1 ASP 90 HB3 -0.38 0.01 0.01 -0.04 2.70 2.30 1zisA1 TYR 91 H -0.73 0.32 -0.04 -0.55 8.29 7.29 1zisA1 TYR 91 HA -0.01 0.04 0.43 -0.75 4.56 4.27 1zisA1 TYR 91 HB2 -0.04 0.02 0.11 -0.04 3.06 3.11 1zisA1 TYR 91 HB3 0.07 0.01 0.06 -0.04 2.98 3.08 1zisA1 TYR 91 HD2 0.03 -0.03 -0.01 -0.04 7.15 7.10 1zisA1 TYR 91 HE2 0.04 -0.05 -0.10 -0.04 6.85 6.70 1zisA1 VAL 92 H -0.16 0.51 -0.09 -0.55 8.24 7.96 1zisA1 VAL 92 HA 0.17 0.00 0.34 -0.75 4.13 3.89 1zisA1 VAL 92 HB -0.23 0.10 0.06 -0.04 2.12 2.01 1zisA1 VAL 92 HG13 -0.06 -0.03 -0.12 -0.04 0.97 0.72 1zisA1 VAL 92 HG23 -0.42 0.04 -0.02 -0.04 0.95 0.51 1zisA1 CYS 93 H -0.28 0.64 -0.13 -0.55 8.50 8.18 1zisA1 CYS 93 HA -0.13 -0.03 0.36 -0.75 4.58 4.02 1zisA1 CYS 93 HB2 -0.38 0.12 0.12 -0.04 2.97 2.79 1zisA1 CYS 93 HB3 -0.21 0.00 -0.05 -0.04 2.97 2.67 1zisA1 ASN 94 H -0.13 0.68 -0.02 -0.55 8.53 8.51 1zisA1 ASN 94 HA -0.09 0.04 0.48 -0.75 4.76 4.43 1zisA1 ASN 94 HB2 -0.03 0.07 0.20 -0.04 2.88 3.08 1zisA1 ASN 94 HB3 -0.03 -0.01 -0.01 -0.04 2.79 2.70 1zisA1 ASN 94 HD21 -0.07 -0.05 -0.00 -0.04 7.03 6.87 1zisA1 ASN 94 HD22 -0.12 0.17 -0.05 -0.04 7.74 7.70 1zisA1 GLU 95 H -0.06 0.68 0.04 -0.55 8.60 8.71 1zisA1 GLU 95 HA -0.15 0.02 0.36 -0.75 4.29 3.76 1zisA1 GLU 95 HB2 -0.36 0.08 0.13 -0.04 2.09 1.90 1zisA1 GLU 95 HB3 -0.70 -0.01 0.03 -0.04 1.99 1.28 1zisA1 GLU 95 HG2 0.07 0.03 0.09 -0.04 2.34 2.50 1zisA1 GLU 95 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 1zisA1 ALA 96 H -0.14 0.50 -0.34 -0.55 8.40 7.87 1zisA1 ALA 96 HA -0.12 0.05 0.40 -0.75 4.34 3.91 1zisA1 ALA 96 HB3 -0.00 -0.01 0.02 -0.04 1.41 1.37 1zisA1 ALA 97 H -0.08 0.63 0.01 -0.55 8.40 8.42 1zisA1 ALA 97 HA -0.40 -0.02 0.39 -0.75 4.34 3.56 1zisA1 ALA 97 HB3 -0.37 0.01 0.12 -0.04 1.41 1.13 1zisA1 LYS 98 H -0.15 0.68 -0.22 -0.55 8.42 8.17 1zisA1 LYS 98 HA -0.13 0.02 0.43 -0.75 4.32 3.89 1zisA1 LYS 98 HB2 -0.10 0.11 0.06 -0.04 1.87 1.89 1zisA1 LYS 98 HB3 -0.12 0.05 0.15 -0.04 1.79 1.84 1zisA1 LYS 98 HG2 -0.07 -0.01 -0.10 -0.04 1.46 1.24 1zisA1 LYS 98 HG3 -0.07 -0.01 0.02 -0.04 1.46 1.36 1zisA1 LYS 98 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.51 1zisA1 LYS 98 HD3 -0.06 -0.03 -0.06 -0.04 1.68 1.49 1zisA1 LYS 98 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.90 1zisA1 LYS 98 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1zisA1 GLY 99 H -0.13 0.74 0.01 -0.55 8.43 8.50 1zisA1 GLY 99 HA2 -0.07 0.02 0.44 -0.51 4.01 3.89 1zisA1 GLY 99 HA3 -0.09 0.05 0.33 -0.51 4.01 3.79 1zisA1 ILE 100 H -0.08 0.71 -0.05 -0.55 8.25 8.28 1zisA1 ILE 100 HA -0.02 0.00 0.38 -0.75 4.18 3.79 1zisA1 ILE 100 HB -0.04 0.07 0.08 -0.04 1.89 1.96 1zisA1 ILE 100 HG12 0.03 -0.05 -0.11 -0.04 1.49 1.32 1zisA1 ILE 100 HG13 0.02 0.19 0.03 -0.04 1.21 1.40 1zisA1 ILE 100 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.76 1zisA1 ILE 100 HD13 0.22 -0.04 -0.14 -0.04 0.88 0.88 1zisA1 ALA 101 H -0.12 0.34 -0.46 -0.55 8.40 7.62 1zisA1 ALA 101 HA -0.08 0.10 0.53 -0.75 4.34 4.14 1zisA1 ALA 101 HB3 -0.13 0.03 0.13 -0.04 1.41 1.40 1zisA1 GLN 102 H -0.07 0.45 0.01 -0.55 8.47 8.31 1zisA1 GLN 102 HA -0.05 0.04 0.47 -0.75 4.36 4.06 1zisA1 GLN 102 HB2 -0.06 0.12 0.16 -0.04 2.15 2.34 1zisA1 GLN 102 HB3 -0.05 0.02 0.02 -0.04 2.02 1.98 1zisA1 GLN 102 HG2 -0.04 -0.03 0.09 -0.04 2.40 2.38 1zisA1 GLN 102 HG3 -0.04 -0.00 0.06 -0.04 2.39 2.36 1zisA1 GLN 102 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1zisA1 GLN 102 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.62 1zisA1 ALA 103 H -0.05 0.41 -0.43 -0.55 8.40 7.78 1zisA1 ALA 103 HA -0.04 0.00 0.36 -0.75 4.34 3.92 1zisA1 ALA 103 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.37 1zisA1 ALA 104 H -0.04 0.32 -0.16 -0.55 8.40 7.97 1zisA1 ALA 104 HA -0.02 0.25 0.36 -0.75 4.34 4.18 1zisA1 ALA 104 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.47 1zisA1 ASN 105 H -0.04 0.30 -0.31 -0.55 8.53 7.94 1zisA1 ASN 105 HA -0.04 0.04 0.37 -0.75 4.76 4.38 1zisA1 ASN 105 HB2 -0.05 0.02 0.11 -0.04 2.88 2.92 1zisA1 ASN 105 HB3 -0.04 0.03 0.22 -0.04 2.79 2.96 1zisA1 ASN 105 HD21 -0.03 -0.04 -0.06 -0.04 7.03 6.86 1zisA1 ASN 105 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.62 1zisA1 THR 106 H -0.03 0.62 0.02 -0.55 8.28 8.34 1zisA1 THR 106 HA -0.03 0.03 0.44 -0.75 4.39 4.08 1zisA1 THR 106 HB -0.03 -0.06 0.09 -0.04 4.32 4.28 1zisA1 THR 106 HG23 -0.03 0.01 0.07 -0.04 1.22 1.23 1zisA1 THR 107 H -0.03 0.32 -0.44 -0.55 8.28 7.58 1zisA1 THR 107 HA -0.02 0.12 0.76 -0.75 4.39 4.50 1zisA1 THR 107 HB -0.02 0.20 0.08 -0.04 4.32 4.54 1zisA1 THR 107 HG23 -0.01 -0.06 -0.12 -0.04 1.22 1.00 1zisA1 GLY 108 H -0.02 0.53 -0.08 -0.55 8.43 8.31 1zisA1 GLY 108 HA2 -0.02 -0.02 0.35 -0.51 4.01 3.81 1zisA1 GLY 108 HA3 -0.01 0.06 0.51 -0.51 4.01 4.06 1zisA1 VAL 109 H -0.00 -0.03 -0.72 -0.55 8.24 6.94 1zisA1 VAL 109 HA 0.02 0.25 0.66 -0.75 4.13 4.30 1zisA1 VAL 109 HB 0.02 -0.17 -0.11 -0.04 2.12 1.81 1zisA1 VAL 109 HG13 0.05 0.03 -0.28 -0.04 0.97 0.73 1zisA1 VAL 109 HG23 0.03 0.06 -0.04 -0.04 0.95 0.96 1zisA1 PRO 110 HA -0.00 -0.00 0.42 -0.51 4.44 4.34 1zisA1 PRO 110 HB2 0.01 -0.09 0.10 -0.04 2.28 2.26 1zisA1 PRO 110 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 1zisA1 PRO 110 HG2 0.03 0.12 -0.10 -0.04 2.03 2.04 1zisA1 PRO 110 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 1zisA1 PRO 110 HD2 0.03 0.38 0.32 -0.04 3.68 4.37 1zisA1 PRO 110 HD3 0.03 0.27 0.32 -0.04 3.65 4.23 1zisA1 VAL 111 H -0.01 0.18 0.15 -0.55 8.24 8.02 1zisA1 VAL 111 HA -0.02 0.21 1.02 -0.75 4.13 4.59 1zisA1 VAL 111 HB -0.01 0.04 0.22 -0.04 2.12 2.33 1zisA1 VAL 111 HG13 -0.01 -0.05 -0.15 -0.04 0.97 0.72 1zisA1 VAL 111 HG23 -0.02 0.05 -0.23 -0.04 0.95 0.71 1zisA1 ILE 112 H -0.01 0.69 0.24 -0.55 8.25 8.63 1zisA1 ILE 112 HA 0.04 0.05 0.55 -0.75 4.18 4.06 1zisA1 ILE 112 HB -0.03 -0.09 0.15 -0.04 1.89 1.88 1zisA1 ILE 112 HG12 -0.01 0.08 -0.08 -0.04 1.49 1.43 1zisA1 ILE 112 HG13 -0.02 0.03 -0.15 -0.04 1.21 1.03 1zisA1 ILE 112 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1zisA1 ILE 112 HD13 0.00 0.02 -0.24 -0.04 0.88 0.62 1zisA1 PHE 113 H 0.16 0.19 0.17 -0.55 8.34 8.31 1zisA1 PHE 113 HA -0.05 0.04 0.62 -0.75 4.62 4.48 1zisA1 PHE 113 HB2 -0.04 0.10 0.11 -0.04 3.15 3.29 1zisA1 PHE 113 HB3 -0.03 0.02 0.25 -0.04 3.06 3.25 1zisA1 PHE 113 HD2 -0.04 0.03 0.02 -0.04 7.28 7.25 1zisA1 PHE 113 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 1zisA1 PHE 113 HZ -0.06 -0.02 -0.00 -0.04 7.32 7.20 1zisA1 GLY 114 H -0.16 0.34 0.21 -0.55 8.43 8.27 1zisA1 GLY 114 HA2 -0.26 0.17 0.83 -0.51 4.01 4.24 1zisA1 GLY 114 HA3 -0.17 0.08 0.40 -0.51 4.01 3.81 1zisA1 ILE 115 H -1.16 0.18 -0.25 -0.55 8.25 6.47 1zisA1 ILE 115 HA -0.21 0.06 0.95 -0.75 4.18 4.22 1zisA1 ILE 115 HB -0.48 0.04 0.01 -0.04 1.89 1.43 1zisA1 ILE 115 HG12 -0.10 -0.05 -0.28 -0.04 1.49 1.01 1zisA1 ILE 115 HG13 -0.18 -0.00 -0.26 -0.04 1.21 0.72 1zisA1 ILE 115 HG23 -0.06 -0.04 -0.35 -0.04 0.93 0.43 1zisA1 ILE 115 HD13 0.10 0.00 -0.15 -0.04 0.88 0.79 1zisA1 VAL 116 H -0.11 0.73 0.32 -0.55 8.24 8.63 1zisA1 VAL 116 HA -0.08 0.10 0.58 -0.75 4.13 3.98 1zisA1 VAL 116 HB -0.01 0.02 0.29 -0.04 2.12 2.37 1zisA1 VAL 116 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1zisA1 VAL 116 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.88 1zisA1 THR 117 H 0.00 0.27 0.13 -0.55 8.28 8.14 1zisA1 THR 117 HA 0.09 0.28 1.02 -0.75 4.39 5.03 1zisA1 THR 117 HB 0.09 -0.01 0.01 -0.04 4.32 4.37 1zisA1 THR 117 HG23 -0.05 0.01 -0.22 -0.04 1.22 0.91 1zisA1 THR 118 H 0.15 0.41 0.18 -0.55 8.28 8.48 1zisA1 THR 118 HA 0.07 0.31 1.08 -0.75 4.39 5.09 1zisA1 THR 118 HB 0.03 -0.21 0.11 -0.04 4.32 4.21 1zisA1 THR 118 HG23 0.04 0.03 -0.47 -0.04 1.22 0.77 1zisA1 GLU 119 H -0.01 0.14 0.20 -0.55 8.60 8.39 1zisA1 GLU 119 HA -0.17 0.12 0.68 -0.75 4.29 4.17 1zisA1 GLU 119 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 1zisA1 GLU 119 HB3 -0.07 0.06 0.10 -0.04 1.99 2.04 1zisA1 GLU 119 HG2 -0.03 -0.04 0.06 -0.04 2.34 2.30 1zisA1 GLU 119 HG3 -0.04 0.06 0.04 -0.04 2.34 2.36 1zisA1 ASN 120 H -0.00 0.07 0.07 -0.55 8.53 8.12 1zisA1 ASN 120 HA -0.00 0.30 0.65 -0.75 4.76 4.95 1zisA1 ASN 120 HB2 -0.00 -0.10 0.14 -0.04 2.88 2.87 1zisA1 ASN 120 HB3 -0.02 0.25 -0.08 -0.04 2.79 2.90 1zisA1 ASN 120 HD21 -0.01 0.07 -0.03 -0.04 7.03 7.02 1zisA1 ASN 120 HD22 -0.02 0.15 -0.14 -0.04 7.74 7.69 1zisA1 ILE 121 H 0.01 0.27 0.15 -0.55 8.25 8.13 1zisA1 ILE 121 HA 0.04 0.09 0.37 -0.75 4.18 3.93 1zisA1 ILE 121 HB -0.01 0.02 0.12 -0.04 1.89 1.98 1zisA1 ILE 121 HG12 0.00 0.00 0.04 -0.04 1.49 1.50 1zisA1 ILE 121 HG13 0.00 -0.02 0.10 -0.04 1.21 1.25 1zisA1 ILE 121 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 1zisA1 ILE 121 HD13 -0.06 0.03 0.03 -0.04 0.88 0.84 1zisA1 GLU 122 H 0.01 0.12 -0.15 -0.55 8.60 8.04 1zisA1 GLU 122 HA 0.03 0.13 0.36 -0.75 4.29 4.05 1zisA1 GLU 122 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 1zisA1 GLU 122 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1zisA1 GLU 122 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 1zisA1 GLU 122 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1zisA1 GLN 123 H 0.02 0.09 -0.21 -0.55 8.47 7.81 1zisA1 GLN 123 HA 0.02 0.12 0.41 -0.75 4.36 4.15 1zisA1 GLN 123 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 1zisA1 GLN 123 HB3 0.02 0.10 0.07 -0.04 2.02 2.17 1zisA1 GLN 123 HG2 0.01 0.10 0.03 -0.04 2.40 2.49 1zisA1 GLN 123 HG3 0.01 -0.09 0.06 -0.04 2.39 2.32 1zisA1 GLN 123 HE21 0.00 0.07 0.04 -0.04 6.97 7.04 1zisA1 GLN 123 HE22 0.00 0.06 0.02 -0.04 7.69 7.73 1zisA1 ALA 124 H 0.04 0.24 -0.45 -0.55 8.40 7.68 1zisA1 ALA 124 HA 0.04 0.07 0.40 -0.75 4.34 4.10 1zisA1 ALA 124 HB3 0.08 0.04 0.04 -0.04 1.41 1.52 1zisA1 ILE 125 H 0.07 0.55 0.01 -0.55 8.25 8.33 1zisA1 ILE 125 HA 0.08 0.07 0.32 -0.75 4.18 3.90 1zisA1 ILE 125 HB 0.06 0.06 0.10 -0.04 1.89 2.08 1zisA1 ILE 125 HG12 0.21 0.02 -0.01 -0.04 1.49 1.68 1zisA1 ILE 125 HG13 0.12 0.08 0.05 -0.04 1.21 1.42 1zisA1 ILE 125 HG23 0.07 0.00 -0.12 -0.04 0.93 0.84 1zisA1 ILE 125 HD13 0.13 -0.01 -0.05 -0.04 0.88 0.91 1zisA1 GLU 126 H 0.04 0.38 -0.44 -0.55 8.60 8.03 1zisA1 GLU 126 HA 0.02 -0.10 0.39 -0.75 4.29 3.85 1zisA1 GLU 126 HB2 0.02 0.20 0.19 -0.04 2.09 2.47 1zisA1 GLU 126 HB3 0.02 0.23 0.09 -0.04 1.99 2.29 1zisA1 GLU 126 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.29 1zisA1 GLU 126 HG3 0.02 -0.07 0.09 -0.04 2.34 2.33 1zisA1 ARG 127 H 0.02 0.39 -0.43 -0.55 8.46 7.89 1zisA1 ARG 127 HA 0.01 0.19 0.63 -0.75 4.34 4.41 1zisA1 ARG 127 HB2 0.01 0.06 0.08 -0.04 1.90 2.01 1zisA1 ARG 127 HB3 -0.01 -0.08 0.13 -0.04 1.80 1.80 1zisA1 ARG 127 HG2 0.00 0.04 -0.05 -0.04 1.67 1.62 1zisA1 ARG 127 HG3 0.01 -0.11 -0.19 -0.04 1.67 1.34 1zisA1 ARG 127 HD2 0.02 0.08 -0.03 -0.04 3.22 3.24 1zisA1 ARG 127 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 1zisA1 ALA 128 H 0.02 0.36 -0.39 -0.55 8.40 7.85 1zisA1 ALA 128 HA -0.00 -0.02 0.94 -0.75 4.34 4.51 1zisA1 ALA 128 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 1zisA1 GLY 129 H 0.00 0.60 -0.10 -0.55 8.43 8.39 1zisA1 GLY 129 HA2 0.00 -0.08 -0.01 -0.51 4.01 3.42 1zisA1 GLY 129 HA3 -0.00 0.19 0.90 -0.51 4.01 4.59 1zisA1 THR 130 H 0.01 0.24 -0.00 -0.55 8.28 7.98 1zisA1 THR 130 HA 0.01 0.21 0.76 -0.75 4.39 4.62 1zisA1 THR 130 HB 0.02 0.01 0.16 -0.04 4.32 4.47 1zisA1 THR 130 HG23 0.02 -0.09 0.11 -0.04 1.22 1.21 1zisA1 LYS 131 H 0.01 0.10 0.18 -0.55 8.42 8.16 1zisA1 LYS 131 HA 0.01 0.07 0.39 -0.75 4.32 4.04 1zisA1 LYS 131 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 1zisA1 LYS 131 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1zisA1 LYS 131 HG2 0.01 -0.05 0.17 -0.04 1.46 1.55 1zisA1 LYS 131 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 1zisA1 LYS 131 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1zisA1 LYS 131 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1zisA1 LYS 131 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1zisA1 LYS 131 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1zisA1 ALA 132 H 0.01 0.43 0.01 -0.55 8.40 8.31 1zisA1 ALA 132 HA 0.01 0.16 0.69 -0.75 4.34 4.43 1zisA1 ALA 132 HB3 0.01 -0.01 -0.02 -0.04 1.41 1.34 1zisA1 GLY 133 H 0.01 0.50 -0.42 -0.55 8.43 7.97 1zisA1 GLY 133 HA2 0.00 0.09 0.25 -0.51 4.01 3.84 1zisA1 GLY 133 HA3 0.00 0.13 0.62 -0.51 4.01 4.25 1zisA1 ASN 134 H -0.00 0.23 0.07 -0.55 8.53 8.29 1zisA1 ASN 134 HA -0.01 0.15 0.71 -0.75 4.76 4.86 1zisA1 ASN 134 HB2 -0.00 0.09 -0.12 -0.04 2.88 2.80 1zisA1 ASN 134 HB3 -0.01 -0.07 0.16 -0.04 2.79 2.82 1zisA1 ASN 134 HD21 -0.01 0.38 -0.05 -0.04 7.03 7.31 1zisA1 ASN 134 HD22 -0.01 0.03 -0.11 -0.04 7.74 7.60 1zisA1 LYS 135 H -0.02 0.86 0.25 -0.55 8.42 8.96 1zisA1 LYS 135 HA -0.03 0.06 0.37 -0.75 4.32 3.96 1zisA1 LYS 135 HB2 -0.04 0.15 0.18 -0.04 1.87 2.11 1zisA1 LYS 135 HB3 -0.06 -0.00 0.01 -0.04 1.79 1.70 1zisA1 LYS 135 HG2 -0.08 -0.02 0.05 -0.04 1.46 1.37 1zisA1 LYS 135 HG3 -0.05 0.02 0.05 -0.04 1.46 1.44 1zisA1 LYS 135 HD2 -0.08 -0.04 -0.08 -0.04 1.69 1.46 1zisA1 LYS 135 HD3 -0.15 -0.03 -0.30 -0.04 1.68 1.16 1zisA1 LYS 135 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.85 1zisA1 LYS 135 HE3 -0.18 0.05 -0.14 -0.04 2.99 2.68 1zisA1 GLY 136 H -0.03 0.07 -0.33 -0.55 8.43 7.59 1zisA1 GLY 136 HA2 -0.06 0.10 0.41 -0.51 4.01 3.95 1zisA1 GLY 136 HA3 -0.04 0.24 0.33 -0.51 4.01 4.03 1zisA1 VAL 137 H -0.03 0.19 -0.19 -0.55 8.24 7.67 1zisA1 VAL 137 HA -0.03 0.12 0.31 -0.75 4.13 3.77 1zisA1 VAL 137 HB -0.01 0.07 0.14 -0.04 2.12 2.28 1zisA1 VAL 137 HG13 0.00 0.01 -0.11 -0.04 0.97 0.84 1zisA1 VAL 137 HG23 -0.00 0.03 0.01 -0.04 0.95 0.94 1zisA1 ASP 138 H -0.03 0.38 -0.16 -0.55 8.40 8.04 1zisA1 ASP 138 HA -0.03 0.05 0.38 -0.75 4.63 4.28 1zisA1 ASP 138 HB2 -0.03 0.09 0.10 -0.04 2.71 2.83 1zisA1 ASP 138 HB3 -0.02 0.00 0.03 -0.04 2.70 2.67 1zisA1 CYS 139 H -0.05 0.39 -0.38 -0.55 8.50 7.91 1zisA1 CYS 139 HA -0.04 0.05 0.43 -0.75 4.58 4.26 1zisA1 CYS 139 HB2 -0.07 0.08 0.13 -0.04 2.97 3.07 1zisA1 CYS 139 HB3 -0.06 -0.06 -0.09 -0.04 2.97 2.71 1zisA1 ALA 140 H -0.06 0.48 -0.15 -0.55 8.40 8.13 1zisA1 ALA 140 HA -0.07 0.02 0.35 -0.75 4.34 3.88 1zisA1 ALA 140 HB3 -0.08 0.02 0.11 -0.04 1.41 1.41 1zisA1 VAL 141 H -0.11 0.53 -0.19 -0.55 8.24 7.92 1zisA1 VAL 141 HA -0.26 0.05 0.32 -0.75 4.13 3.48 1zisA1 VAL 141 HB -0.07 0.09 0.10 -0.04 2.12 2.20 1zisA1 VAL 141 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1zisA1 VAL 141 HG23 -0.21 0.04 0.02 -0.04 0.95 0.76 1zisA1 SER 142 H -0.05 0.48 -0.25 -0.55 8.46 8.10 1zisA1 SER 142 HA -0.02 0.00 0.39 -0.75 4.49 4.10 1zisA1 SER 142 HB2 -0.02 0.06 0.13 -0.04 3.95 4.07 1zisA1 SER 142 HB3 -0.01 -0.05 -0.01 -0.04 3.93 3.81 1zisA1 ALA 143 H -0.05 0.59 -0.31 -0.55 8.40 8.09 1zisA1 ALA 143 HA -0.02 -0.02 0.31 -0.75 4.34 3.85 1zisA1 ALA 143 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.34 1zisA1 ILE 144 H -0.06 0.55 -0.14 -0.55 8.25 8.05 1zisA1 ILE 144 HA -0.01 0.01 0.30 -0.75 4.18 3.73 1zisA1 ILE 144 HB -0.08 0.10 0.10 -0.04 1.89 1.97 1zisA1 ILE 144 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.33 1zisA1 ILE 144 HG13 -0.07 0.11 -0.02 -0.04 1.21 1.18 1zisA1 ILE 144 HG23 0.02 0.04 -0.37 -0.04 0.93 0.58 1zisA1 ILE 144 HD13 -0.10 -0.02 -0.10 -0.04 0.88 0.61 1zisA1 GLU 145 H -0.02 0.56 -0.14 -0.55 8.60 8.46 1zisA1 GLU 145 HA 0.01 0.10 0.21 -0.75 4.29 3.86 1zisA1 GLU 145 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 1zisA1 GLU 145 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 1zisA1 GLU 145 HG2 0.02 -0.06 -0.14 -0.04 2.34 2.12 1zisA1 GLU 145 HG3 0.01 0.23 0.01 -0.04 2.34 2.56 1zisA1 MET 146 H 0.01 0.72 -0.10 -0.55 8.47 8.55 1zisA1 MET 146 HA 0.04 -0.05 0.35 -0.75 4.52 4.12 1zisA1 MET 146 HB2 0.01 0.10 0.12 -0.04 2.15 2.35 1zisA1 MET 146 HB3 0.03 -0.01 0.01 -0.04 2.03 2.02 1zisA1 MET 146 HG2 0.01 0.08 0.05 -0.04 2.63 2.73 1zisA1 MET 146 HG3 0.01 -0.09 -0.04 -0.04 2.56 2.40 1zisA1 MET 146 HE3 0.02 0.01 -0.02 -0.04 2.10 2.06 1zisA1 ALA 147 H 0.02 0.56 -0.25 -0.55 8.40 8.17 1zisA1 ALA 147 HA 0.03 0.18 0.50 -0.75 4.34 4.30 1zisA1 ALA 147 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1zisA1 ASN 148 H 0.02 0.61 0.02 -0.55 8.53 8.63 1zisA1 ASN 148 HA 0.01 0.02 0.48 -0.75 4.76 4.51 1zisA1 ASN 148 HB2 0.01 0.11 0.25 -0.04 2.88 3.22 1zisA1 ASN 148 HB3 0.00 -0.19 0.13 -0.04 2.79 2.70 1zisA1 ASN 148 HD21 0.02 0.24 -0.03 -0.04 7.03 7.23 1zisA1 ASN 148 HD22 0.02 0.05 -0.00 -0.04 7.74 7.77 1zisA1 LEU 149 H 0.03 0.74 0.04 -0.55 8.37 8.63 1zisA1 LEU 149 HA -0.02 0.15 0.50 -0.75 4.35 4.22 1zisA1 LEU 149 HB2 0.04 -0.11 -0.14 -0.04 1.64 1.39 1zisA1 LEU 149 HB3 0.08 0.07 0.05 -0.04 1.64 1.80 1zisA1 LEU 149 HG 0.28 0.03 -0.29 -0.04 1.64 1.62 1zisA1 LEU 149 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 1zisA1 LEU 149 HD23 0.18 -0.03 -0.09 -0.04 0.89 0.91 1zisA1 ASN 150 H 0.07 0.48 -0.42 -0.55 8.53 8.12 1zisA1 ASN 150 HA 0.32 -0.04 0.43 -0.75 4.76 4.72 1zisA1 ASN 150 HB2 0.09 0.21 0.28 -0.04 2.88 3.42 1zisA1 ASN 150 HB3 0.07 0.10 0.17 -0.04 2.79 3.08 1zisA1 ASN 150 HD21 0.04 0.21 0.20 -0.04 7.03 7.45 1zisA1 ASN 150 HD22 0.05 0.02 0.18 -0.04 7.74 7.94 1zisA1 ARG 151 H 0.01 0.43 -0.39 -0.55 8.46 7.95 1zisA1 ARG 151 HA 0.01 0.10 0.50 -0.75 4.34 4.20 1zisA1 ARG 151 HB2 -0.03 0.11 0.17 -0.04 1.90 2.11 1zisA1 ARG 151 HB3 -0.02 -0.12 0.05 -0.04 1.80 1.67 1zisA1 ARG 151 HG2 0.01 0.01 0.06 -0.04 1.67 1.70 1zisA1 ARG 151 HG3 0.01 0.17 0.17 -0.04 1.67 1.97 1zisA1 ARG 151 HD2 -0.01 -0.07 0.04 -0.04 3.22 3.13 1zisA1 ARG 151 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1zisA1 SER 152 H -0.13 0.37 -0.17 -0.55 8.46 7.98 1zisA1 SER 152 HA -0.17 -0.04 0.37 -0.75 4.49 3.90 1zisA1 SER 152 HB2 -0.64 0.21 0.11 -0.04 3.95 3.58 1zisA1 SER 152 HB3 -0.40 -0.13 0.17 -0.04 3.93 3.53 1zisA1 PHE 153 H -0.01 0.43 -0.98 -0.55 8.34 7.23 1zisA1 PHE 153 HA -0.00 0.04 0.94 -0.75 4.62 4.84 1zisA1 PHE 153 HB2 -0.00 0.17 0.20 -0.04 3.15 3.47 1zisA1 PHE 153 HB3 -0.00 -0.06 0.06 -0.04 3.06 3.02 1zisA1 PHE 153 HD2 -0.00 0.02 -0.02 -0.04 7.28 7.23 1zisA1 PHE 153 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.21 1zisA1 PHE 153 HZ -0.00 -0.06 -0.04 -0.04 7.32 7.17 1zisA1 GLU 154 H 0.07 0.11 -0.07 -0.55 8.60 8.16 1zisA1 GLU 154 HA 0.04 -0.04 0.20 -0.75 4.29 3.73 1zisA1 GLU 154 HB2 0.08 -0.09 -0.29 -0.04 2.09 1.75 1zisA1 GLU 154 HB3 0.06 0.29 0.22 -0.04 1.99 2.52 1zisA1 GLU 154 HG2 0.03 -0.07 0.05 -0.04 2.34 2.30 1zisA1 GLU 154 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32