============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 3 0.900 92.227 183.183 119.465 -99.200 -91.000 HIS 11 0.900 81.233 179.095 132.950 -99.200 -91.000 HIS 25 0.900 98.143 165.452 127.560 -99.200 -91.000 PHE 26 1.000 92.113 174.140 125.830 -99.200 -91.000 HIS 37 0.900 90.546 161.308 136.819 -99.200 -91.000 HIS 44 0.900 91.950 149.627 123.285 -99.200 -91.000 PHE 63 1.000 96.247 165.871 117.189 -99.200 -91.000 PHE 92 1.000 78.005 156.698 137.845 -99.200 -91.000 HIS 96 0.900 80.321 151.252 146.606 -99.200 -91.000 TYR 102 0.840 92.669 157.956 137.077 -99.200 -91.000 HIS 112 0.900 74.672 165.116 129.970 -99.200 -91.000 PHE 128 1.000 76.541 148.011 121.709 -99.200 -91.000 TYR 140 0.840 82.758 147.352 133.708 -99.200 -91.000 TYR 149 0.840 68.975 157.225 142.352 -99.200 -91.000 PHE 159 1.000 62.442 149.524 130.799 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zxiA1 LYS 3 HA -0.00 -0.08 0.20 -0.75 4.32 3.68 1zxiA1 LYS 3 HB2 0.02 -0.01 -0.08 -0.04 1.87 1.75 1zxiA1 LYS 3 HB3 0.02 -0.02 -0.24 -0.04 1.79 1.51 1zxiA1 LYS 3 HG2 0.01 -0.10 -0.25 -0.04 1.46 1.08 1zxiA1 LYS 3 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 1zxiA1 LYS 3 HD2 0.02 0.02 -0.11 -0.04 1.69 1.59 1zxiA1 LYS 3 HD3 0.03 0.02 -0.30 -0.04 1.68 1.39 1zxiA1 LYS 3 HE2 0.02 -0.08 -0.08 -0.04 2.99 2.81 1zxiA1 LYS 3 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1zxiA1 ALA 4 H -0.01 0.75 0.32 -0.55 8.40 8.91 1zxiA1 ALA 4 HA 0.02 0.15 0.83 -0.75 4.34 4.58 1zxiA1 ALA 4 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1zxiA1 HIS 5 H 0.09 0.16 0.19 -0.55 8.41 8.31 1zxiA1 HIS 5 HA -0.02 0.27 0.97 -0.75 4.63 5.10 1zxiA1 HIS 5 HB2 -0.01 0.01 0.05 -0.04 3.26 3.27 1zxiA1 HIS 5 HB3 -0.01 -0.04 0.18 -0.04 3.20 3.29 1zxiA1 HIS 5 HD2 0.01 -0.02 -0.11 -0.04 6.97 6.81 1zxiA1 HIS 5 HE1 0.00 -0.02 -0.11 -0.04 7.75 7.58 1zxiA1 ILE 6 H -0.38 0.67 0.35 -0.55 8.25 8.35 1zxiA1 ILE 6 HA -0.22 0.21 1.02 -0.75 4.18 4.44 1zxiA1 ILE 6 HB -0.19 -0.01 -0.06 -0.04 1.89 1.59 1zxiA1 ILE 6 HG12 -0.28 0.06 -0.14 -0.04 1.49 1.09 1zxiA1 ILE 6 HG13 -0.25 -0.04 -0.29 -0.04 1.21 0.59 1zxiA1 ILE 6 HG23 -0.16 0.01 -0.31 -0.04 0.93 0.44 1zxiA1 ILE 6 HD13 -0.68 -0.01 -0.30 -0.04 0.88 -0.16 1zxiA1 GLU 7 H -0.13 0.23 0.25 -0.55 8.60 8.40 1zxiA1 GLU 7 HA -0.08 0.37 1.10 -0.75 4.29 4.92 1zxiA1 GLU 7 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.11 1zxiA1 GLU 7 HB3 -0.00 0.06 0.09 -0.04 1.99 2.10 1zxiA1 GLU 7 HG2 -0.02 0.05 0.01 -0.04 2.34 2.34 1zxiA1 GLU 7 HG3 -0.16 -0.09 -0.37 -0.04 2.34 1.67 1zxiA1 LEU 8 H 0.01 0.66 0.37 -0.55 8.37 8.86 1zxiA1 LEU 8 HA 0.00 0.13 0.56 -0.75 4.35 4.29 1zxiA1 LEU 8 HB2 0.02 0.25 0.19 -0.04 1.64 2.06 1zxiA1 LEU 8 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.49 1zxiA1 LEU 8 HG 0.08 -0.01 -0.32 -0.04 1.64 1.35 1zxiA1 LEU 8 HD13 0.07 0.01 -0.18 -0.04 0.93 0.79 1zxiA1 LEU 8 HD23 0.00 -0.00 -0.33 -0.04 0.89 0.52 1zxiA1 THR 9 H 0.02 0.68 0.30 -0.55 8.28 8.74 1zxiA1 THR 9 HA 0.04 0.31 0.92 -0.75 4.39 4.91 1zxiA1 THR 9 HB 0.01 -0.10 0.17 -0.04 4.32 4.35 1zxiA1 THR 9 HG23 -0.00 -0.03 -0.33 -0.04 1.22 0.81 1zxiA1 ILE 10 H 0.07 0.78 0.18 -0.55 8.25 8.72 1zxiA1 ILE 10 HA 0.03 0.23 1.07 -0.75 4.18 4.76 1zxiA1 ILE 10 HB 0.06 0.08 0.06 -0.04 1.89 2.06 1zxiA1 ILE 10 HG12 0.08 -0.00 -0.13 -0.04 1.49 1.39 1zxiA1 ILE 10 HG13 0.10 -0.05 -0.46 -0.04 1.21 0.76 1zxiA1 ILE 10 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1zxiA1 ILE 10 HD13 0.15 -0.00 -0.14 -0.04 0.88 0.84 1zxiA1 ASN 11 H 0.01 0.75 0.38 -0.55 8.53 9.12 1zxiA1 ASN 11 HA -0.02 0.02 0.43 -0.75 4.76 4.43 1zxiA1 ASN 11 HB2 0.13 0.18 -0.00 -0.04 2.88 3.15 1zxiA1 ASN 11 HB3 0.04 0.09 0.22 -0.04 2.79 3.10 1zxiA1 ASN 11 HD21 -0.02 -0.18 -0.07 -0.04 7.03 6.72 1zxiA1 ASN 11 HD22 0.02 0.17 -0.13 -0.04 7.74 7.76 1zxiA1 GLY 12 H -0.05 0.04 -0.31 -0.55 8.43 7.57 1zxiA1 GLY 12 HA2 -0.10 -0.03 0.22 -0.51 4.01 3.60 1zxiA1 GLY 12 HA3 -0.23 0.14 0.45 -0.51 4.01 3.86 1zxiA1 HIS 13 H -0.00 0.42 -0.45 -0.55 8.41 7.83 1zxiA1 HIS 13 HA 0.00 0.24 1.05 -0.75 4.63 5.18 1zxiA1 HIS 13 HB2 0.00 0.00 0.04 -0.04 3.26 3.27 1zxiA1 HIS 13 HB3 0.00 0.05 0.05 -0.04 3.20 3.27 1zxiA1 HIS 13 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.90 1zxiA1 HIS 13 HE1 -0.01 -0.03 0.04 -0.04 7.75 7.70 1zxiA1 PRO 14 HA 0.05 0.19 0.63 -0.51 4.44 4.79 1zxiA1 PRO 14 HB2 0.05 -0.01 0.06 -0.04 2.28 2.33 1zxiA1 PRO 14 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1zxiA1 PRO 14 HG2 0.04 0.02 0.09 -0.04 2.03 2.13 1zxiA1 PRO 14 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 1zxiA1 PRO 14 HD2 0.09 0.08 0.24 -0.04 3.68 4.06 1zxiA1 PRO 14 HD3 0.05 0.23 0.26 -0.04 3.65 4.15 1zxiA1 VAL 15 H 0.05 0.68 0.43 -0.55 8.24 8.84 1zxiA1 VAL 15 HA 0.06 0.16 0.82 -0.75 4.13 4.42 1zxiA1 VAL 15 HB 0.10 -0.10 -0.09 -0.04 2.12 1.99 1zxiA1 VAL 15 HG13 0.18 -0.01 -0.25 -0.04 0.97 0.85 1zxiA1 VAL 15 HG23 0.07 0.04 -0.19 -0.04 0.95 0.83 1zxiA1 GLU 16 H 0.07 0.31 0.17 -0.55 8.60 8.60 1zxiA1 GLU 16 HA -0.04 0.29 1.03 -0.75 4.29 4.82 1zxiA1 GLU 16 HB2 0.07 -0.02 -0.09 -0.04 2.09 2.01 1zxiA1 GLU 16 HB3 0.09 -0.02 0.10 -0.04 1.99 2.12 1zxiA1 GLU 16 HG2 0.33 -0.03 -0.10 -0.04 2.34 2.50 1zxiA1 GLU 16 HG3 0.20 0.08 0.06 -0.04 2.34 2.64 1zxiA1 ALA 17 H -0.15 0.66 0.35 -0.55 8.40 8.72 1zxiA1 ALA 17 HA 0.10 0.13 0.59 -0.75 4.34 4.40 1zxiA1 ALA 17 HB3 0.20 0.02 -0.12 -0.04 1.41 1.46 1zxiA1 LEU 18 H 0.09 0.23 0.17 -0.55 8.37 8.31 1zxiA1 LEU 18 HA 0.04 0.33 0.91 -0.75 4.35 4.87 1zxiA1 LEU 18 HB2 0.06 -0.04 0.10 -0.04 1.64 1.73 1zxiA1 LEU 18 HB3 0.05 0.03 -0.11 -0.04 1.64 1.57 1zxiA1 LEU 18 HG 0.12 -0.06 -0.17 -0.04 1.64 1.49 1zxiA1 LEU 18 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 1zxiA1 LEU 18 HD23 0.12 0.04 -0.17 -0.04 0.89 0.84 1zxiA1 VAL 19 H -0.02 0.72 0.26 -0.55 8.24 8.64 1zxiA1 VAL 19 HA 0.04 0.18 0.90 -0.75 4.13 4.49 1zxiA1 VAL 19 HB -0.02 0.00 0.03 -0.04 2.12 2.09 1zxiA1 VAL 19 HG13 -0.17 -0.01 -0.31 -0.04 0.97 0.44 1zxiA1 VAL 19 HG23 -0.13 -0.00 -0.25 -0.04 0.95 0.53 1zxiA1 GLU 20 H 0.02 0.11 0.16 -0.55 8.60 8.34 1zxiA1 GLU 20 HA -0.01 0.24 0.68 -0.75 4.29 4.44 1zxiA1 GLU 20 HB2 0.02 -0.10 0.09 -0.04 2.09 2.06 1zxiA1 GLU 20 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.01 1zxiA1 GLU 20 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1zxiA1 GLU 20 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 1zxiA1 PRO 21 HA -0.10 0.04 0.39 -0.51 4.44 4.27 1zxiA1 PRO 21 HB2 -0.18 0.02 0.04 -0.04 2.28 2.12 1zxiA1 PRO 21 HB3 -0.16 0.05 0.06 -0.04 2.02 1.93 1zxiA1 PRO 21 HG2 -0.07 0.09 0.07 -0.04 2.03 2.08 1zxiA1 PRO 21 HG3 -0.06 0.07 0.07 -0.04 2.03 2.06 1zxiA1 PRO 21 HD2 -0.06 0.08 0.21 -0.04 3.68 3.88 1zxiA1 PRO 21 HD3 -0.04 0.22 0.27 -0.04 3.65 4.06 1zxiA1 ARG 22 H -0.10 0.11 -0.22 -0.55 8.46 7.70 1zxiA1 ARG 22 HA -0.47 0.13 0.38 -0.75 4.34 3.63 1zxiA1 ARG 22 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 1zxiA1 ARG 22 HB3 -0.11 0.02 0.05 -0.04 1.80 1.72 1zxiA1 ARG 22 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 1zxiA1 ARG 22 HG3 0.04 0.00 -0.36 -0.04 1.67 1.32 1zxiA1 ARG 22 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.18 1zxiA1 ARG 22 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 1zxiA1 THR 23 H 0.05 0.34 -0.55 -0.55 8.28 7.57 1zxiA1 THR 23 HA 0.17 0.03 0.45 -0.75 4.39 4.29 1zxiA1 THR 23 HB 0.09 0.05 0.11 -0.04 4.32 4.54 1zxiA1 THR 23 HG23 0.20 0.03 -0.14 -0.04 1.22 1.26 1zxiA1 LEU 24 H 0.27 0.12 0.25 -0.55 8.37 8.47 1zxiA1 LEU 24 HA 0.08 0.20 0.62 -0.75 4.35 4.50 1zxiA1 LEU 24 HB2 0.03 -0.17 0.17 -0.04 1.64 1.63 1zxiA1 LEU 24 HB3 -0.08 0.04 0.19 -0.04 1.64 1.75 1zxiA1 LEU 24 HG 0.19 0.06 0.15 -0.04 1.64 2.00 1zxiA1 LEU 24 HD13 0.03 0.01 0.10 -0.04 0.93 1.04 1zxiA1 LEU 24 HD23 -0.20 0.02 -0.08 -0.04 0.89 0.60 1zxiA1 LEU 25 H -0.01 0.82 0.32 -0.55 8.37 8.94 1zxiA1 LEU 25 HA 0.15 -0.00 0.31 -0.75 4.35 4.05 1zxiA1 LEU 25 HB2 0.02 0.02 -0.26 -0.04 1.64 1.38 1zxiA1 LEU 25 HB3 -0.01 0.15 0.11 -0.04 1.64 1.85 1zxiA1 LEU 25 HG 0.06 -0.04 -0.23 -0.04 1.64 1.39 1zxiA1 LEU 25 HD13 0.17 -0.00 -0.06 -0.04 0.93 0.99 1zxiA1 LEU 25 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1zxiA1 ILE 26 H -0.07 0.45 -0.21 -0.55 8.25 7.87 1zxiA1 ILE 26 HA -0.05 0.09 0.30 -0.75 4.18 3.77 1zxiA1 ILE 26 HB -0.12 -0.12 -0.34 -0.04 1.89 1.27 1zxiA1 ILE 26 HG12 -0.12 -0.03 -0.22 -0.04 1.49 1.08 1zxiA1 ILE 26 HG13 -0.14 0.03 -0.30 -0.04 1.21 0.76 1zxiA1 ILE 26 HG23 -0.41 0.02 -0.08 -0.04 0.93 0.42 1zxiA1 ILE 26 HD13 -0.07 0.02 -0.14 -0.04 0.88 0.65 1zxiA1 HIS 27 H -0.05 0.21 -0.32 -0.55 8.41 7.71 1zxiA1 HIS 27 HA 0.03 0.08 0.51 -0.75 4.63 4.50 1zxiA1 HIS 27 HB2 0.08 0.07 0.10 -0.04 3.26 3.47 1zxiA1 HIS 27 HB3 0.06 0.03 0.02 -0.04 3.20 3.26 1zxiA1 HIS 27 HD2 0.03 0.03 -0.06 -0.04 6.97 6.93 1zxiA1 HIS 27 HE1 0.04 0.04 0.03 -0.04 7.75 7.81 1zxiA1 PHE 28 H 0.25 0.45 -0.14 -0.55 8.34 8.35 1zxiA1 PHE 28 HA 0.05 0.03 0.41 -0.75 4.62 4.36 1zxiA1 PHE 28 HB2 0.05 -0.03 -0.01 -0.04 3.15 3.12 1zxiA1 PHE 28 HB3 0.03 0.10 0.10 -0.04 3.06 3.25 1zxiA1 PHE 28 HD2 0.01 0.00 -0.11 -0.04 7.28 7.15 1zxiA1 PHE 28 HE2 -0.00 0.03 -0.19 -0.04 7.38 7.18 1zxiA1 PHE 28 HZ -0.01 0.04 -0.25 -0.04 7.32 7.06 1zxiA1 ILE 29 H 0.06 0.60 -0.19 -0.55 8.25 8.17 1zxiA1 ILE 29 HA -0.34 0.04 0.35 -0.75 4.18 3.48 1zxiA1 ILE 29 HB -0.03 0.07 0.11 -0.04 1.89 2.00 1zxiA1 ILE 29 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.38 1zxiA1 ILE 29 HG13 0.14 0.09 -0.01 -0.04 1.21 1.39 1zxiA1 ILE 29 HG23 -0.08 0.03 -0.09 -0.04 0.93 0.75 1zxiA1 ILE 29 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 1zxiA1 ARG 30 H -0.02 0.46 -0.13 -0.55 8.46 8.22 1zxiA1 ARG 30 HA -0.05 0.08 0.22 -0.75 4.34 3.83 1zxiA1 ARG 30 HB2 0.06 -0.05 0.10 -0.04 1.90 1.97 1zxiA1 ARG 30 HB3 0.03 -0.02 -0.09 -0.04 1.80 1.68 1zxiA1 ARG 30 HG2 -0.03 0.07 -0.02 -0.04 1.67 1.65 1zxiA1 ARG 30 HG3 -0.03 0.02 0.02 -0.04 1.67 1.63 1zxiA1 ARG 30 HD2 0.01 0.15 -0.11 -0.04 3.22 3.23 1zxiA1 ARG 30 HD3 0.03 -0.13 -0.15 -0.04 3.22 2.93 1zxiA1 GLU 31 H 0.03 0.56 0.03 -0.55 8.60 8.67 1zxiA1 GLU 31 HA -0.00 0.14 0.63 -0.75 4.29 4.30 1zxiA1 GLU 31 HB2 0.05 0.10 0.09 -0.04 2.09 2.30 1zxiA1 GLU 31 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1zxiA1 GLU 31 HG2 0.12 -0.08 0.07 -0.04 2.34 2.42 1zxiA1 GLU 31 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 1zxiA1 GLN 32 H -0.11 0.31 0.02 -0.55 8.47 8.14 1zxiA1 GLN 32 HA -0.04 0.19 0.89 -0.75 4.36 4.65 1zxiA1 GLN 32 HB2 -0.29 0.11 0.14 -0.04 2.15 2.07 1zxiA1 GLN 32 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 1zxiA1 GLN 32 HG2 0.06 0.03 -0.07 -0.04 2.40 2.38 1zxiA1 GLN 32 HG3 0.09 -0.04 0.01 -0.04 2.39 2.41 1zxiA1 GLN 32 HE21 0.19 -0.06 0.05 -0.04 6.97 7.12 1zxiA1 GLN 32 HE22 0.20 -0.06 -0.05 -0.04 7.69 7.74 1zxiA1 GLN 33 H -0.34 0.35 -0.01 -0.55 8.47 7.92 1zxiA1 GLN 33 HA -0.17 0.18 0.69 -0.75 4.36 4.30 1zxiA1 GLN 33 HB2 -0.32 0.11 0.13 -0.04 2.15 2.03 1zxiA1 GLN 33 HB3 -0.19 -0.03 0.09 -0.04 2.02 1.85 1zxiA1 GLN 33 HG2 -1.27 0.04 -0.13 -0.04 2.40 0.99 1zxiA1 GLN 33 HG3 -0.48 -0.07 -0.10 -0.04 2.39 1.70 1zxiA1 GLN 33 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 1zxiA1 GLN 33 HE22 -0.08 -0.02 -0.03 -0.04 7.69 7.52 1zxiA1 ASN 34 H -0.11 0.05 -0.61 -0.55 8.53 7.31 1zxiA1 ASN 34 HA -0.05 0.27 0.25 -0.75 4.76 4.47 1zxiA1 ASN 34 HB2 -0.06 0.15 -0.20 -0.04 2.88 2.73 1zxiA1 ASN 34 HB3 -0.04 -0.09 0.20 -0.04 2.79 2.82 1zxiA1 ASN 34 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 1zxiA1 ASN 34 HD22 -0.03 -0.04 -0.04 -0.04 7.74 7.59 1zxiA1 LEU 35 H -0.10 0.56 -0.27 -0.55 8.37 8.01 1zxiA1 LEU 35 HA -0.06 0.10 0.71 -0.75 4.35 4.34 1zxiA1 LEU 35 HB2 -0.10 0.07 0.09 -0.04 1.64 1.67 1zxiA1 LEU 35 HB3 -0.08 -0.22 0.09 -0.04 1.64 1.39 1zxiA1 LEU 35 HG -0.09 0.27 -0.15 -0.04 1.64 1.63 1zxiA1 LEU 35 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 1zxiA1 LEU 35 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1zxiA1 THR 36 H -0.04 0.35 -0.12 -0.55 8.28 7.92 1zxiA1 THR 36 HA -0.04 0.16 0.48 -0.75 4.39 4.24 1zxiA1 THR 36 HB 0.04 -0.00 0.13 -0.04 4.32 4.44 1zxiA1 THR 36 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.09 1zxiA1 GLY 37 H -0.11 0.01 -0.42 -0.55 8.43 7.37 1zxiA1 GLY 37 HA2 -0.21 0.12 0.46 -0.51 4.01 3.87 1zxiA1 GLY 37 HA3 -0.18 -0.12 0.27 -0.51 4.01 3.47 1zxiA1 ALA 38 H -0.19 0.07 -0.08 -0.55 8.40 7.65 1zxiA1 ALA 38 HA -0.29 0.06 0.50 -0.75 4.34 3.85 1zxiA1 ALA 38 HB3 -0.12 -0.01 0.03 -0.04 1.41 1.27 1zxiA1 HIS 39 H -0.22 0.46 0.24 -0.55 8.41 8.35 1zxiA1 HIS 39 HA -0.15 0.27 0.97 -0.75 4.63 4.96 1zxiA1 HIS 39 HB2 -0.61 -0.01 0.04 -0.04 3.26 2.64 1zxiA1 HIS 39 HB3 -0.86 -0.07 0.02 -0.04 3.20 2.24 1zxiA1 HIS 39 HD2 -0.13 0.03 -0.09 -0.04 6.97 6.74 1zxiA1 HIS 39 HE1 -0.12 -0.04 0.04 -0.04 7.75 7.59 1zxiA1 ILE 40 H 0.12 0.29 0.11 -0.55 8.25 8.22 1zxiA1 ILE 40 HA 0.03 0.02 0.89 -0.75 4.18 4.36 1zxiA1 ILE 40 HB 0.11 0.07 0.13 -0.04 1.89 2.15 1zxiA1 ILE 40 HG12 -0.06 -0.05 -0.05 -0.04 1.49 1.29 1zxiA1 ILE 40 HG13 -0.02 0.01 -0.34 -0.04 1.21 0.83 1zxiA1 ILE 40 HG23 0.06 0.00 -0.08 -0.04 0.93 0.87 1zxiA1 ILE 40 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.74 1zxiA1 GLY 41 H 0.07 -0.00 0.15 -0.55 8.43 8.11 1zxiA1 GLY 41 HA2 0.19 0.31 0.95 -0.51 4.01 4.95 1zxiA1 GLY 41 HA3 0.15 -0.02 0.28 -0.51 4.01 3.92 1zxiA1 CYS 42 H 0.06 0.18 0.18 -0.55 8.50 8.37 1zxiA1 CYS 42 HA 0.05 0.25 0.54 -0.75 4.58 4.67 1zxiA1 CYS 42 HB2 0.08 0.02 0.22 -0.04 2.97 3.24 1zxiA1 CYS 42 HB3 0.07 0.22 -0.20 -0.04 2.97 3.02 1zxiA1 ASP 43 H 0.05 0.21 0.18 -0.55 8.40 8.29 1zxiA1 ASP 43 HA 0.03 0.23 0.91 -0.75 4.63 5.04 1zxiA1 ASP 43 HB2 0.04 0.08 0.20 -0.04 2.71 2.98 1zxiA1 ASP 43 HB3 0.04 0.06 0.03 -0.04 2.70 2.79 1zxiA1 THR 44 H 0.08 -0.11 0.06 -0.55 8.28 7.76 1zxiA1 THR 44 HA 0.04 0.36 0.95 -0.75 4.39 4.98 1zxiA1 THR 44 HB 0.23 0.11 0.15 -0.04 4.32 4.77 1zxiA1 THR 44 HG23 0.08 0.02 -0.11 -0.04 1.22 1.17 1zxiA1 SER 45 H 0.01 -0.02 -0.09 -0.55 8.46 7.81 1zxiA1 SER 45 HA -0.05 -0.09 0.23 -0.75 4.49 3.83 1zxiA1 SER 45 HB2 -0.17 0.32 0.14 -0.04 3.95 4.20 1zxiA1 SER 45 HB3 -0.11 0.00 0.16 -0.04 3.93 3.94 1zxiA1 HIS 46 H 0.11 -0.13 -0.22 -0.55 8.41 7.62 1zxiA1 HIS 46 HA -0.01 0.36 0.84 -0.75 4.63 5.07 1zxiA1 HIS 46 HB2 0.01 -0.15 0.03 -0.04 3.26 3.11 1zxiA1 HIS 46 HB3 0.01 0.09 -0.07 -0.04 3.20 3.18 1zxiA1 HIS 46 HD2 -0.00 0.05 -0.01 -0.04 6.97 6.96 1zxiA1 HIS 46 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 1zxiA1 CYS 47 H 0.09 -0.12 -0.01 -0.55 8.50 7.91 1zxiA1 CYS 47 HA 0.08 0.27 0.36 -0.75 4.58 4.54 1zxiA1 CYS 47 HB2 0.08 0.10 0.08 -0.04 2.97 3.18 1zxiA1 CYS 47 HB3 0.08 0.06 -0.00 -0.04 2.97 3.06 1zxiA1 GLY 48 H 0.01 -0.02 -0.15 -0.55 8.43 7.73 1zxiA1 GLY 48 HA2 -0.01 -0.04 0.29 -0.51 4.01 3.74 1zxiA1 GLY 48 HA3 0.01 0.39 0.44 -0.51 4.01 4.34 1zxiA1 ALA 49 H 0.02 -0.02 -0.34 -0.55 8.40 7.51 1zxiA1 ALA 49 HA -0.02 0.13 0.46 -0.75 4.34 4.15 1zxiA1 ALA 49 HB3 -0.00 0.00 -0.04 -0.04 1.41 1.33 1zxiA1 CYS 50 H -0.03 -0.13 -0.42 -0.55 8.50 7.37 1zxiA1 CYS 50 HA -0.08 0.17 0.68 -0.75 4.58 4.60 1zxiA1 CYS 50 HB2 -0.07 -0.07 0.09 -0.04 2.97 2.88 1zxiA1 CYS 50 HB3 -0.05 0.14 0.06 -0.04 2.97 3.08 1zxiA1 THR 51 H -0.05 0.41 -0.32 -0.55 8.28 7.77 1zxiA1 THR 51 HA -0.04 0.18 0.52 -0.75 4.39 4.30 1zxiA1 THR 51 HB -0.03 0.01 0.21 -0.04 4.32 4.46 1zxiA1 THR 51 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 1zxiA1 VAL 52 H -0.03 0.53 0.45 -0.55 8.24 8.64 1zxiA1 VAL 52 HA -0.04 0.14 0.84 -0.75 4.13 4.32 1zxiA1 VAL 52 HB -0.02 0.10 0.09 -0.04 2.12 2.25 1zxiA1 VAL 52 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 1zxiA1 VAL 52 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.75 1zxiA1 ASP 53 H -0.00 0.50 0.31 -0.55 8.40 8.66 1zxiA1 ASP 53 HA 0.02 0.31 0.84 -0.75 4.63 5.05 1zxiA1 ASP 53 HB2 0.10 0.03 0.06 -0.04 2.71 2.86 1zxiA1 ASP 53 HB3 0.06 -0.10 0.19 -0.04 2.70 2.81 1zxiA1 LEU 54 H 0.01 0.85 0.31 -0.55 8.37 8.99 1zxiA1 LEU 54 HA 0.01 0.29 1.04 -0.75 4.35 4.94 1zxiA1 LEU 54 HB2 0.00 -0.06 -0.24 -0.04 1.64 1.29 1zxiA1 LEU 54 HB3 -0.00 0.03 0.03 -0.04 1.64 1.66 1zxiA1 LEU 54 HG 0.01 -0.00 -0.10 -0.04 1.64 1.50 1zxiA1 LEU 54 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 1zxiA1 LEU 54 HD23 -0.00 0.03 -0.28 -0.04 0.89 0.60 1zxiA1 ASP 55 H 0.01 0.61 0.32 -0.55 8.40 8.79 1zxiA1 ASP 55 HA 0.00 0.03 0.39 -0.75 4.63 4.31 1zxiA1 ASP 55 HB2 -0.00 0.09 -0.11 -0.04 2.71 2.65 1zxiA1 ASP 55 HB3 -0.00 0.05 0.23 -0.04 2.70 2.93 1zxiA1 GLY 56 H 0.01 0.03 -0.30 -0.55 8.43 7.63 1zxiA1 GLY 56 HA2 -0.00 -0.02 0.21 -0.51 4.01 3.69 1zxiA1 GLY 56 HA3 -0.01 0.11 0.37 -0.51 4.01 3.97 1zxiA1 MET 57 H 0.00 0.29 -0.31 -0.55 8.47 7.90 1zxiA1 MET 57 HA -0.01 0.20 0.93 -0.75 4.52 4.88 1zxiA1 MET 57 HB2 -0.01 0.02 -0.03 -0.04 2.15 2.09 1zxiA1 MET 57 HB3 -0.01 -0.00 -0.03 -0.04 2.03 1.94 1zxiA1 MET 57 HG2 -0.01 0.03 -0.13 -0.04 2.63 2.48 1zxiA1 MET 57 HG3 -0.01 0.20 -0.25 -0.04 2.56 2.47 1zxiA1 MET 57 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.99 1zxiA1 SER 58 H -0.01 0.21 0.15 -0.55 8.46 8.26 1zxiA1 SER 58 HA -0.00 0.16 0.71 -0.75 4.49 4.61 1zxiA1 SER 58 HB2 -0.02 0.00 0.17 -0.04 3.95 4.07 1zxiA1 SER 58 HB3 -0.01 -0.03 -0.01 -0.04 3.93 3.84 1zxiA1 VAL 59 H -0.02 0.69 0.35 -0.55 8.24 8.72 1zxiA1 VAL 59 HA -0.03 0.22 0.97 -0.75 4.13 4.54 1zxiA1 VAL 59 HB -0.02 -0.01 -0.04 -0.04 2.12 2.01 1zxiA1 VAL 59 HG13 -0.04 -0.03 -0.38 -0.04 0.97 0.48 1zxiA1 VAL 59 HG23 -0.02 0.03 -0.31 -0.04 0.95 0.61 1zxiA1 LYS 60 H -0.05 0.27 0.06 -0.55 8.42 8.15 1zxiA1 LYS 60 HA -0.04 0.05 0.48 -0.75 4.32 4.05 1zxiA1 LYS 60 HB2 -0.06 0.11 0.18 -0.04 1.87 2.06 1zxiA1 LYS 60 HB3 -0.05 -0.17 0.03 -0.04 1.79 1.55 1zxiA1 LYS 60 HG2 -0.04 -0.10 -0.04 -0.04 1.46 1.25 1zxiA1 LYS 60 HG3 -0.04 0.08 -0.05 -0.04 1.46 1.41 1zxiA1 LYS 60 HD2 -0.06 0.10 0.05 -0.04 1.69 1.73 1zxiA1 LYS 60 HD3 -0.05 -0.20 -0.06 -0.04 1.68 1.33 1zxiA1 LYS 60 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1zxiA1 LYS 60 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1zxiA1 SER 61 H -0.05 0.57 0.05 -0.55 8.46 8.48 1zxiA1 SER 61 HA -0.06 0.12 0.22 -0.75 4.49 4.03 1zxiA1 SER 61 HB2 -0.03 -0.15 -0.10 -0.04 3.95 3.64 1zxiA1 SER 61 HB3 -0.03 0.11 0.01 -0.04 3.93 3.98 1zxiA1 CYS 62 H -0.08 0.06 -0.48 -0.55 8.50 7.46 1zxiA1 CYS 62 HA -0.14 0.02 0.63 -0.75 4.58 4.34 1zxiA1 CYS 62 HB2 -0.08 0.07 0.13 -0.04 2.97 3.05 1zxiA1 CYS 62 HB3 -0.08 -0.04 0.06 -0.04 2.97 2.87 1zxiA1 THR 63 H -0.11 0.50 -0.32 -0.55 8.28 7.80 1zxiA1 THR 63 HA -0.18 0.20 0.84 -0.75 4.39 4.50 1zxiA1 THR 63 HB -0.09 0.08 0.14 -0.04 4.32 4.40 1zxiA1 THR 63 HG23 -0.10 0.02 0.09 -0.04 1.22 1.18 1zxiA1 MET 64 H -0.22 0.28 -0.22 -0.55 8.47 7.76 1zxiA1 MET 64 HA -0.23 0.15 0.55 -0.75 4.52 4.23 1zxiA1 MET 64 HB2 -0.08 0.12 -0.21 -0.04 2.15 1.93 1zxiA1 MET 64 HB3 -0.08 -0.11 -0.10 -0.04 2.03 1.70 1zxiA1 MET 64 HG2 -0.02 0.14 -0.17 -0.04 2.63 2.54 1zxiA1 MET 64 HG3 -0.03 0.03 0.03 -0.04 2.56 2.55 1zxiA1 MET 64 HE3 -0.02 0.02 -0.11 -0.04 2.10 1.95 1zxiA1 PHE 65 H -0.04 0.20 0.12 -0.55 8.34 8.06 1zxiA1 PHE 65 HA 0.00 0.17 0.83 -0.75 4.62 4.87 1zxiA1 PHE 65 HB2 -0.02 -0.10 0.10 -0.04 3.15 3.09 1zxiA1 PHE 65 HB3 -0.01 0.24 0.11 -0.04 3.06 3.35 1zxiA1 PHE 65 HD2 0.01 0.02 -0.24 -0.04 7.28 7.03 1zxiA1 PHE 65 HE2 0.01 0.05 -0.05 -0.04 7.38 7.35 1zxiA1 PHE 65 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 1zxiA1 ALA 66 H 0.13 0.68 0.12 -0.55 8.40 8.79 1zxiA1 ALA 66 HA -0.04 0.02 0.27 -0.75 4.34 3.84 1zxiA1 ALA 66 HB3 -0.21 0.02 -0.07 -0.04 1.41 1.11 1zxiA1 VAL 67 H 0.02 0.19 -0.27 -0.55 8.24 7.63 1zxiA1 VAL 67 HA -0.08 0.08 0.28 -0.75 4.13 3.65 1zxiA1 VAL 67 HB -0.03 0.05 -0.03 -0.04 2.12 2.07 1zxiA1 VAL 67 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.77 1zxiA1 VAL 67 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.89 1zxiA1 GLN 68 H 0.07 0.32 -0.41 -0.55 8.47 7.90 1zxiA1 GLN 68 HA 0.02 0.09 0.45 -0.75 4.36 4.17 1zxiA1 GLN 68 HB2 0.04 0.14 0.09 -0.04 2.15 2.38 1zxiA1 GLN 68 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1zxiA1 GLN 68 HG2 0.08 0.05 0.04 -0.04 2.40 2.53 1zxiA1 GLN 68 HG3 0.17 -0.07 0.04 -0.04 2.39 2.49 1zxiA1 GLN 68 HE21 0.01 0.04 0.05 -0.04 6.97 7.03 1zxiA1 GLN 68 HE22 0.03 0.05 0.03 -0.04 7.69 7.76 1zxiA1 ALA 69 H -0.02 0.36 -0.41 -0.55 8.40 7.78 1zxiA1 ALA 69 HA -0.01 0.15 0.60 -0.75 4.34 4.32 1zxiA1 ALA 69 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.32 1zxiA1 ASN 70 H -0.04 0.33 -0.46 -0.55 8.53 7.82 1zxiA1 ASN 70 HA -0.08 -0.05 0.42 -0.75 4.76 4.29 1zxiA1 ASN 70 HB2 -0.07 0.05 0.16 -0.04 2.88 2.98 1zxiA1 ASN 70 HB3 -0.04 0.03 0.11 -0.04 2.79 2.85 1zxiA1 ASN 70 HD21 -0.03 0.01 0.10 -0.04 7.03 7.07 1zxiA1 ASN 70 HD22 -0.03 0.00 0.06 -0.04 7.74 7.73 1zxiA1 GLY 71 H -0.04 0.59 0.42 -0.55 8.43 8.85 1zxiA1 GLY 71 HA2 -0.01 0.02 0.46 -0.51 4.01 3.97 1zxiA1 GLY 71 HA3 -0.01 0.05 0.51 -0.51 4.01 4.05 1zxiA1 ALA 72 H -0.01 0.48 -0.40 -0.55 8.40 7.93 1zxiA1 ALA 72 HA -0.00 0.11 0.53 -0.75 4.34 4.23 1zxiA1 ALA 72 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 1zxiA1 SER 73 H 0.01 0.12 0.22 -0.55 8.46 8.27 1zxiA1 SER 73 HA 0.01 0.24 0.97 -0.75 4.49 4.96 1zxiA1 SER 73 HB2 0.01 -0.11 0.21 -0.04 3.95 4.02 1zxiA1 SER 73 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 1zxiA1 ILE 74 H 0.02 0.83 0.40 -0.55 8.25 8.95 1zxiA1 ILE 74 HA 0.01 0.36 1.20 -0.75 4.18 4.99 1zxiA1 ILE 74 HB 0.04 -0.01 0.12 -0.04 1.89 2.00 1zxiA1 ILE 74 HG12 0.02 0.02 -0.13 -0.04 1.49 1.35 1zxiA1 ILE 74 HG13 0.03 -0.03 -0.34 -0.04 1.21 0.83 1zxiA1 ILE 74 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.67 1zxiA1 ILE 74 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.77 1zxiA1 THR 75 H 0.00 0.74 0.39 -0.55 8.28 8.87 1zxiA1 THR 75 HA -0.02 0.04 1.00 -0.75 4.39 4.66 1zxiA1 THR 75 HB -0.02 -0.05 0.16 -0.04 4.32 4.37 1zxiA1 THR 75 HG23 -0.12 0.04 -0.08 -0.04 1.22 1.02 1zxiA1 THR 76 H -0.04 0.14 0.13 -0.55 8.28 7.97 1zxiA1 THR 76 HA -0.06 0.26 0.92 -0.75 4.39 4.76 1zxiA1 THR 76 HB -0.08 -0.06 0.16 -0.04 4.32 4.30 1zxiA1 THR 76 HG23 -0.04 0.04 -0.12 -0.04 1.22 1.06 1zxiA1 ILE 77 H -0.10 0.19 0.12 -0.55 8.25 7.90 1zxiA1 ILE 77 HA -0.11 0.11 0.29 -0.75 4.18 3.72 1zxiA1 ILE 77 HB -0.14 0.06 0.13 -0.04 1.89 1.90 1zxiA1 ILE 77 HG12 -0.13 0.02 -0.01 -0.04 1.49 1.34 1zxiA1 ILE 77 HG13 -0.10 0.02 -0.05 -0.04 1.21 1.03 1zxiA1 ILE 77 HG23 -0.13 0.02 -0.02 -0.04 0.93 0.76 1zxiA1 ILE 77 HD13 -0.15 0.02 0.03 -0.04 0.88 0.74 1zxiA1 GLU 78 H -0.07 0.02 -0.24 -0.55 8.60 7.75 1zxiA1 GLU 78 HA -0.05 0.09 0.36 -0.75 4.29 3.94 1zxiA1 GLU 78 HB2 -0.04 -0.03 0.01 -0.04 2.09 1.99 1zxiA1 GLU 78 HB3 -0.03 0.12 0.06 -0.04 1.99 2.11 1zxiA1 GLU 78 HG2 -0.05 0.12 0.04 -0.04 2.34 2.42 1zxiA1 GLU 78 HG3 -0.06 0.01 0.02 -0.04 2.34 2.28 1zxiA1 GLY 79 H -0.06 0.35 -0.43 -0.55 8.43 7.74 1zxiA1 GLY 79 HA2 -0.02 0.24 0.65 -0.51 4.01 4.37 1zxiA1 GLY 79 HA3 -0.04 -0.11 0.36 -0.51 4.01 3.70 1zxiA1 MET 80 H -0.08 0.39 -0.24 -0.55 8.47 7.99 1zxiA1 MET 80 HA -0.12 0.13 0.59 -0.75 4.52 4.36 1zxiA1 MET 80 HB2 -0.09 0.12 0.15 -0.04 2.15 2.28 1zxiA1 MET 80 HB3 -0.10 -0.16 0.01 -0.04 2.03 1.74 1zxiA1 MET 80 HG2 -0.15 0.05 -0.10 -0.04 2.63 2.40 1zxiA1 MET 80 HG3 -0.15 -0.08 -0.07 -0.04 2.56 2.22 1zxiA1 MET 80 HE3 -0.15 -0.02 -0.04 -0.04 2.10 1.85 1zxiA1 ALA 81 H -0.04 0.11 -0.06 -0.55 8.40 7.86 1zxiA1 ALA 81 HA -0.02 -0.10 0.46 -0.75 4.34 3.93 1zxiA1 ALA 81 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 1zxiA1 ALA 82 H -0.00 0.65 0.15 -0.55 8.40 8.66 1zxiA1 ALA 82 HA -0.01 0.18 0.52 -0.75 4.34 4.28 1zxiA1 ALA 82 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 1zxiA1 PRO 83 HA 0.01 0.14 0.41 -0.51 4.44 4.49 1zxiA1 PRO 83 HB2 0.01 0.03 0.02 -0.04 2.28 2.29 1zxiA1 PRO 83 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1zxiA1 PRO 83 HG2 0.00 -0.06 0.10 -0.04 2.03 2.03 1zxiA1 PRO 83 HG3 0.00 0.08 0.09 -0.04 2.03 2.15 1zxiA1 PRO 83 HD2 0.00 0.06 0.23 -0.04 3.68 3.93 1zxiA1 PRO 83 HD3 -0.00 0.22 0.19 -0.04 3.65 4.02 1zxiA1 ASP 84 H 0.01 0.11 -0.24 -0.55 8.40 7.72 1zxiA1 ASP 84 HA 0.01 0.13 0.41 -0.75 4.63 4.43 1zxiA1 ASP 84 HB2 0.01 0.04 0.14 -0.04 2.71 2.86 1zxiA1 ASP 84 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1zxiA1 GLY 85 H 0.00 0.45 -1.00 -0.55 8.43 7.34 1zxiA1 GLY 85 HA2 0.00 0.05 0.23 -0.51 4.01 3.78 1zxiA1 GLY 85 HA3 0.00 0.09 0.50 -0.51 4.01 4.09 1zxiA1 THR 86 H 0.01 -0.00 -0.61 -0.55 8.28 7.13 1zxiA1 THR 86 HA 0.01 0.03 0.36 -0.75 4.39 4.04 1zxiA1 THR 86 HB 0.01 0.02 0.01 -0.04 4.32 4.32 1zxiA1 THR 86 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.08 1zxiA1 LEU 87 H 0.02 0.09 0.18 -0.55 8.37 8.11 1zxiA1 LEU 87 HA 0.00 0.05 0.54 -0.75 4.35 4.18 1zxiA1 LEU 87 HB2 0.03 0.01 0.03 -0.04 1.64 1.67 1zxiA1 LEU 87 HB3 0.01 -0.12 0.05 -0.04 1.64 1.55 1zxiA1 LEU 87 HG 0.01 0.03 0.08 -0.04 1.64 1.73 1zxiA1 LEU 87 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.82 1zxiA1 LEU 87 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 1zxiA1 SER 88 H -0.00 0.05 0.07 -0.55 8.46 8.04 1zxiA1 SER 88 HA 0.03 0.22 0.49 -0.75 4.49 4.47 1zxiA1 SER 88 HB2 0.02 -0.00 0.15 -0.04 3.95 4.08 1zxiA1 SER 88 HB3 -0.02 0.41 0.07 -0.04 3.93 4.35 1zxiA1 ALA 89 H 0.07 0.25 0.15 -0.55 8.40 8.31 1zxiA1 ALA 89 HA 0.14 0.13 0.36 -0.75 4.34 4.21 1zxiA1 ALA 89 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 1zxiA1 LEU 90 H 0.10 0.12 -0.16 -0.55 8.37 7.88 1zxiA1 LEU 90 HA 0.23 0.14 0.43 -0.75 4.35 4.40 1zxiA1 LEU 90 HB2 0.06 -0.03 0.03 -0.04 1.64 1.66 1zxiA1 LEU 90 HB3 0.04 0.00 -0.09 -0.04 1.64 1.55 1zxiA1 LEU 90 HG 0.15 0.01 -0.06 -0.04 1.64 1.69 1zxiA1 LEU 90 HD13 0.12 0.06 -0.21 -0.04 0.93 0.87 1zxiA1 LEU 90 HD23 0.28 0.02 -0.07 -0.04 0.89 1.07 1zxiA1 GLN 91 H 0.03 0.07 -0.30 -0.55 8.47 7.73 1zxiA1 GLN 91 HA -0.03 0.04 0.30 -0.75 4.36 3.92 1zxiA1 GLN 91 HB2 0.01 0.02 0.06 -0.04 2.15 2.20 1zxiA1 GLN 91 HB3 -0.01 0.05 -0.01 -0.04 2.02 2.01 1zxiA1 GLN 91 HG2 -0.09 0.03 -0.02 -0.04 2.40 2.27 1zxiA1 GLN 91 HG3 -0.06 -0.06 -0.02 -0.04 2.39 2.20 1zxiA1 GLN 91 HE21 -0.05 0.03 0.02 -0.04 6.97 6.92 1zxiA1 GLN 91 HE22 -0.07 -0.01 -0.01 -0.04 7.69 7.56 1zxiA1 GLU 92 H 0.08 0.60 -0.29 -0.55 8.60 8.43 1zxiA1 GLU 92 HA 0.02 0.01 0.40 -0.75 4.29 3.97 1zxiA1 GLU 92 HB2 0.08 0.03 -0.01 -0.04 2.09 2.15 1zxiA1 GLU 92 HB3 0.16 0.13 0.06 -0.04 1.99 2.30 1zxiA1 GLU 92 HG2 0.05 -0.02 -0.22 -0.04 2.34 2.10 1zxiA1 GLU 92 HG3 0.05 -0.05 0.01 -0.04 2.34 2.31 1zxiA1 GLY 93 H 0.11 0.58 -0.16 -0.55 8.43 8.42 1zxiA1 GLY 93 HA2 -0.88 0.01 0.38 -0.51 4.01 3.00 1zxiA1 GLY 93 HA3 0.01 0.16 0.34 -0.51 4.01 4.02 1zxiA1 PHE 94 H 0.31 0.58 -0.24 -0.55 8.34 8.44 1zxiA1 PHE 94 HA -0.04 -0.01 0.40 -0.75 4.62 4.22 1zxiA1 PHE 94 HB2 -0.02 0.16 0.08 -0.04 3.15 3.32 1zxiA1 PHE 94 HB3 -0.02 -0.09 -0.12 -0.04 3.06 2.79 1zxiA1 PHE 94 HD2 -0.00 0.14 -0.12 -0.04 7.28 7.25 1zxiA1 PHE 94 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.24 1zxiA1 PHE 94 HZ 0.03 0.03 -0.17 -0.04 7.32 7.17 1zxiA1 ARG 95 H 0.06 0.41 -0.25 -0.55 8.46 8.13 1zxiA1 ARG 95 HA 0.06 0.01 0.49 -0.75 4.34 4.14 1zxiA1 ARG 95 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 1zxiA1 ARG 95 HB3 -0.01 0.12 0.19 -0.04 1.80 2.06 1zxiA1 ARG 95 HG2 -0.00 0.03 -0.19 -0.04 1.67 1.47 1zxiA1 ARG 95 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 1zxiA1 ARG 95 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1zxiA1 ARG 95 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1zxiA1 MET 96 H -0.17 0.70 0.06 -0.55 8.47 8.51 1zxiA1 MET 96 HA -0.08 0.03 0.37 -0.75 4.52 4.09 1zxiA1 MET 96 HB2 -0.68 0.03 0.10 -0.04 2.15 1.56 1zxiA1 MET 96 HB3 -0.24 -0.02 -0.03 -0.04 2.03 1.70 1zxiA1 MET 96 HG2 -0.15 0.06 0.05 -0.04 2.63 2.55 1zxiA1 MET 96 HG3 -0.17 -0.03 -0.05 -0.04 2.56 2.27 1zxiA1 MET 96 HE3 0.07 -0.00 -0.01 -0.04 2.10 2.12 1zxiA1 MET 97 H -0.17 0.47 -0.26 -0.55 8.47 7.97 1zxiA1 MET 97 HA -0.04 0.16 0.67 -0.75 4.52 4.56 1zxiA1 MET 97 HB2 -0.17 0.07 0.01 -0.04 2.15 2.02 1zxiA1 MET 97 HB3 -0.08 -0.09 0.05 -0.04 2.03 1.87 1zxiA1 MET 97 HG2 -0.24 0.00 -0.07 -0.04 2.63 2.29 1zxiA1 MET 97 HG3 -0.03 0.03 -0.48 -0.04 2.56 2.03 1zxiA1 MET 97 HE3 -0.01 0.05 -0.23 -0.04 2.10 1.87 1zxiA1 HIS 98 H 0.02 0.33 -0.48 -0.55 8.41 7.74 1zxiA1 HIS 98 HA -0.03 0.06 0.36 -0.75 4.63 4.27 1zxiA1 HIS 98 HB2 -0.03 0.05 -0.06 -0.04 3.26 3.19 1zxiA1 HIS 98 HB3 -0.04 0.12 0.08 -0.04 3.20 3.31 1zxiA1 HIS 98 HD2 -0.02 -0.01 0.05 -0.04 6.97 6.95 1zxiA1 HIS 98 HE1 -0.00 -0.02 0.07 -0.04 7.75 7.76 1zxiA1 GLY 99 H -0.08 0.72 0.05 -0.55 8.43 8.57 1zxiA1 GLY 99 HA2 -0.23 -0.03 0.18 -0.51 4.01 3.42 1zxiA1 GLY 99 HA3 -0.41 0.01 0.15 -0.51 4.01 3.25 1zxiA1 LEU 100 H -0.11 0.37 -0.37 -0.55 8.37 7.71 1zxiA1 LEU 100 HA -0.01 -0.05 0.45 -0.75 4.35 3.99 1zxiA1 LEU 100 HB2 0.08 -0.25 0.02 -0.04 1.64 1.45 1zxiA1 LEU 100 HB3 0.19 0.10 -0.16 -0.04 1.64 1.73 1zxiA1 LEU 100 HG 0.09 0.10 -0.25 -0.04 1.64 1.53 1zxiA1 LEU 100 HD13 0.06 0.00 -0.14 -0.04 0.93 0.82 1zxiA1 LEU 100 HD23 0.16 0.01 -0.24 -0.04 0.89 0.78 1zxiA1 GLN 101 H 0.00 -0.19 0.06 -0.55 8.47 7.79 1zxiA1 GLN 101 HA 0.08 0.32 0.80 -0.75 4.36 4.80 1zxiA1 GLN 101 HB2 -0.02 -0.25 0.12 -0.04 2.15 1.96 1zxiA1 GLN 101 HB3 0.03 0.11 0.05 -0.04 2.02 2.16 1zxiA1 GLN 101 HG2 0.08 0.15 -0.05 -0.04 2.40 2.54 1zxiA1 GLN 101 HG3 -0.19 -0.10 -0.59 -0.04 2.39 1.46 1zxiA1 GLN 101 HE21 -0.04 0.13 -0.04 -0.04 6.97 6.98 1zxiA1 GLN 101 HE22 -0.22 0.01 -0.14 -0.04 7.69 7.30 1zxiA1 CYS 102 H 0.01 0.02 0.19 -0.55 8.50 8.18 1zxiA1 CYS 102 HA 0.03 0.27 0.50 -0.75 4.58 4.62 1zxiA1 CYS 102 HB2 -0.00 0.14 0.15 -0.04 2.97 3.22 1zxiA1 CYS 102 HB3 -0.00 0.05 0.15 -0.04 2.97 3.13 1zxiA1 GLY 103 H 0.06 -0.19 -0.16 -0.55 8.43 7.59 1zxiA1 GLY 103 HA2 0.07 -0.02 0.25 -0.51 4.01 3.79 1zxiA1 GLY 103 HA3 0.08 0.31 0.41 -0.51 4.01 4.30 1zxiA1 TYR 104 H 0.17 -0.02 -0.29 -0.55 8.29 7.60 1zxiA1 TYR 104 HA 0.03 0.27 0.36 -0.75 4.56 4.47 1zxiA1 TYR 104 HB2 -0.07 0.03 0.05 -0.04 3.06 3.03 1zxiA1 TYR 104 HB3 -0.02 -0.08 0.03 -0.04 2.98 2.87 1zxiA1 TYR 104 HD2 -0.23 -0.01 -0.06 -0.04 7.15 6.81 1zxiA1 TYR 104 HE2 -0.25 0.07 -0.07 -0.04 6.85 6.56 1zxiA1 CYS 105 H 0.12 -0.07 -0.04 -0.55 8.50 7.97 1zxiA1 CYS 105 HA 0.04 0.19 0.70 -0.75 4.58 4.76 1zxiA1 CYS 105 HB2 0.07 0.21 0.14 -0.04 2.97 3.35 1zxiA1 CYS 105 HB3 0.09 -0.07 0.19 -0.04 2.97 3.14 1zxiA1 THR 106 H 0.05 0.11 -0.50 -0.55 8.28 7.40 1zxiA1 THR 106 HA -0.02 0.02 0.21 -0.75 4.39 3.84 1zxiA1 THR 106 HB -0.02 0.25 0.08 -0.04 4.32 4.59 1zxiA1 THR 106 HG23 -0.12 0.01 -0.12 -0.04 1.22 0.95 1zxiA1 PRO 107 HA -0.17 0.01 0.48 -0.51 4.44 4.25 1zxiA1 PRO 107 HB2 -0.26 0.11 0.02 -0.04 2.28 2.11 1zxiA1 PRO 107 HB3 -0.20 -0.16 -0.03 -0.04 2.02 1.58 1zxiA1 PRO 107 HG2 -0.36 0.39 0.13 -0.04 2.03 2.14 1zxiA1 PRO 107 HG3 -0.15 -0.05 0.05 -0.04 2.03 1.85 1zxiA1 PRO 107 HD2 -0.09 0.24 -0.05 -0.04 3.68 3.74 1zxiA1 PRO 107 HD3 -0.03 0.19 0.14 -0.04 3.65 3.91 1zxiA1 GLY 108 H -0.11 0.24 -0.17 -0.55 8.43 7.86 1zxiA1 GLY 108 HA2 -0.07 0.15 0.44 -0.51 4.01 4.02 1zxiA1 GLY 108 HA3 -0.05 0.11 0.37 -0.51 4.01 3.93 1zxiA1 MET 109 H -0.05 0.45 -0.16 -0.55 8.47 8.17 1zxiA1 MET 109 HA 0.05 0.07 0.43 -0.75 4.52 4.31 1zxiA1 MET 109 HB2 0.08 0.10 -0.02 -0.04 2.15 2.26 1zxiA1 MET 109 HB3 -0.00 0.03 0.03 -0.04 2.03 2.05 1zxiA1 MET 109 HG2 0.36 -0.06 -0.07 -0.04 2.63 2.82 1zxiA1 MET 109 HG3 0.38 -0.00 -0.09 -0.04 2.56 2.81 1zxiA1 MET 109 HE3 0.19 0.01 -0.23 -0.04 2.10 2.02 1zxiA1 ILE 110 H -0.23 0.63 -0.08 -0.55 8.25 8.02 1zxiA1 ILE 110 HA -0.21 0.04 0.42 -0.75 4.18 3.67 1zxiA1 ILE 110 HB -0.28 0.11 0.11 -0.04 1.89 1.80 1zxiA1 ILE 110 HG12 -1.24 -0.02 -0.13 -0.04 1.49 0.06 1zxiA1 ILE 110 HG13 -1.07 0.07 -0.02 -0.04 1.21 0.14 1zxiA1 ILE 110 HG23 -0.16 -0.03 -0.17 -0.04 0.93 0.53 1zxiA1 ILE 110 HD13 -0.47 -0.03 -0.14 -0.04 0.88 0.20 1zxiA1 MET 111 H -0.09 0.59 -0.14 -0.55 8.47 8.28 1zxiA1 MET 111 HA -0.01 0.02 0.32 -0.75 4.52 4.09 1zxiA1 MET 111 HB2 -0.05 0.15 0.02 -0.04 2.15 2.23 1zxiA1 MET 111 HB3 -0.01 -0.11 -0.18 -0.04 2.03 1.69 1zxiA1 MET 111 HG2 -0.10 0.19 0.04 -0.04 2.63 2.72 1zxiA1 MET 111 HG3 -0.07 -0.04 0.04 -0.04 2.56 2.44 1zxiA1 MET 111 HE3 -0.07 0.03 -0.11 -0.04 2.10 1.92 1zxiA1 ARG 112 H -0.00 0.58 -0.26 -0.55 8.46 8.23 1zxiA1 ARG 112 HA 0.02 -0.01 0.41 -0.75 4.34 4.00 1zxiA1 ARG 112 HB2 0.00 -0.02 0.08 -0.04 1.90 1.93 1zxiA1 ARG 112 HB3 0.03 0.09 0.16 -0.04 1.80 2.04 1zxiA1 ARG 112 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 1zxiA1 ARG 112 HG3 0.03 0.02 -0.28 -0.04 1.67 1.39 1zxiA1 ARG 112 HD2 0.00 -0.10 0.12 -0.04 3.22 3.20 1zxiA1 ARG 112 HD3 -0.02 -0.05 0.01 -0.04 3.22 3.12 1zxiA1 SER 113 H 0.06 0.55 -0.22 -0.55 8.46 8.30 1zxiA1 SER 113 HA 0.08 0.02 0.36 -0.75 4.49 4.19 1zxiA1 SER 113 HB2 0.11 0.04 0.11 -0.04 3.95 4.17 1zxiA1 SER 113 HB3 0.16 -0.06 -0.02 -0.04 3.93 3.98 1zxiA1 HIS 114 H 0.13 0.51 -0.34 -0.55 8.41 8.17 1zxiA1 HIS 114 HA 0.02 -0.01 0.38 -0.75 4.63 4.27 1zxiA1 HIS 114 HB2 -0.02 -0.05 0.06 -0.04 3.26 3.22 1zxiA1 HIS 114 HB3 -0.02 0.19 0.12 -0.04 3.20 3.46 1zxiA1 HIS 114 HD2 -0.01 -0.03 -0.12 -0.04 6.97 6.76 1zxiA1 HIS 114 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.69 1zxiA1 ARG 115 H 0.03 0.37 -0.28 -0.55 8.46 8.03 1zxiA1 ARG 115 HA -0.19 0.07 0.48 -0.75 4.34 3.94 1zxiA1 ARG 115 HB2 -0.01 -0.05 -0.04 -0.04 1.90 1.76 1zxiA1 ARG 115 HB3 -0.01 0.14 0.10 -0.04 1.80 1.99 1zxiA1 ARG 115 HG2 -0.02 -0.14 -0.10 -0.04 1.67 1.37 1zxiA1 ARG 115 HG3 -0.02 0.01 -0.14 -0.04 1.67 1.47 1zxiA1 ARG 115 HD2 -0.03 0.20 0.00 -0.04 3.22 3.35 1zxiA1 ARG 115 HD3 -0.07 -0.08 0.08 -0.04 3.22 3.10 1zxiA1 LEU 116 H 0.01 0.55 -0.02 -0.55 8.37 8.36 1zxiA1 LEU 116 HA 0.01 0.00 0.40 -0.75 4.35 4.01 1zxiA1 LEU 116 HB2 0.03 0.07 0.06 -0.04 1.64 1.76 1zxiA1 LEU 116 HB3 0.04 0.01 0.15 -0.04 1.64 1.80 1zxiA1 LEU 116 HG 0.04 0.07 -0.32 -0.04 1.64 1.40 1zxiA1 LEU 116 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 1zxiA1 LEU 116 HD23 0.06 -0.02 -0.11 -0.04 0.89 0.78 1zxiA1 LEU 117 H 0.00 0.57 -0.26 -0.55 8.37 8.14 1zxiA1 LEU 117 HA 0.01 0.29 0.32 -0.75 4.35 4.23 1zxiA1 LEU 117 HB2 0.02 0.04 0.01 -0.04 1.64 1.67 1zxiA1 LEU 117 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 1zxiA1 LEU 117 HG 0.07 0.07 0.03 -0.04 1.64 1.76 1zxiA1 LEU 117 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.89 1zxiA1 LEU 117 HD23 0.05 0.03 -0.05 -0.04 0.89 0.89 1zxiA1 GLN 118 H -0.07 0.29 -0.58 -0.55 8.47 7.56 1zxiA1 GLN 118 HA -0.05 0.10 0.67 -0.75 4.36 4.32 1zxiA1 GLN 118 HB2 -0.12 0.08 0.14 -0.04 2.15 2.21 1zxiA1 GLN 118 HB3 -0.08 -0.06 0.03 -0.04 2.02 1.88 1zxiA1 GLN 118 HG2 -0.10 -0.02 -0.02 -0.04 2.40 2.22 1zxiA1 GLN 118 HG3 -0.24 0.19 -0.00 -0.04 2.39 2.30 1zxiA1 GLN 118 HE21 -0.45 -0.12 -0.10 -0.04 6.97 6.26 1zxiA1 GLN 118 HE22 -1.07 0.23 -0.17 -0.04 7.69 6.65 1zxiA1 GLU 119 H -0.03 0.43 -0.07 -0.55 8.60 8.38 1zxiA1 GLU 119 HA -0.02 0.01 0.45 -0.75 4.29 3.99 1zxiA1 GLU 119 HB2 0.01 0.13 0.16 -0.04 2.09 2.34 1zxiA1 GLU 119 HB3 0.01 -0.10 0.05 -0.04 1.99 1.91 1zxiA1 GLU 119 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 1zxiA1 GLU 119 HG3 -0.02 0.33 0.07 -0.04 2.34 2.67 1zxiA1 ASN 120 H -0.00 0.48 -0.26 -0.55 8.53 8.20 1zxiA1 ASN 120 HA -0.01 0.11 0.60 -0.75 4.76 4.70 1zxiA1 ASN 120 HB2 0.02 0.01 -0.23 -0.04 2.88 2.63 1zxiA1 ASN 120 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 1zxiA1 ASN 120 HD21 0.03 -0.10 -0.07 -0.04 7.03 6.86 1zxiA1 ASN 120 HD22 0.04 0.01 -0.06 -0.04 7.74 7.69 1zxiA1 PRO 121 HA -0.01 0.19 0.53 -0.51 4.44 4.64 1zxiA1 PRO 121 HB2 -0.04 -0.05 -0.00 -0.04 2.28 2.15 1zxiA1 PRO 121 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 1zxiA1 PRO 121 HG2 -0.03 -0.03 0.03 -0.04 2.03 1.96 1zxiA1 PRO 121 HG3 -0.02 0.21 0.04 -0.04 2.03 2.21 1zxiA1 PRO 121 HD2 -0.03 0.01 0.08 -0.04 3.68 3.70 1zxiA1 PRO 121 HD3 -0.02 0.24 -0.25 -0.04 3.65 3.58 1zxiA1 SER 122 H -0.05 0.04 -0.44 -0.55 8.46 7.47 1zxiA1 SER 122 HA -0.02 0.22 0.80 -0.75 4.49 4.74 1zxiA1 SER 122 HB2 -0.16 0.06 -0.19 -0.04 3.95 3.61 1zxiA1 SER 122 HB3 -0.28 -0.06 0.10 -0.04 3.93 3.65 1zxiA1 PRO 123 HA 0.09 0.02 0.54 -0.51 4.44 4.58 1zxiA1 PRO 123 HB2 0.09 -0.04 -0.14 -0.04 2.28 2.15 1zxiA1 PRO 123 HB3 0.06 0.09 -0.05 -0.04 2.02 2.08 1zxiA1 PRO 123 HG2 0.10 -0.06 -0.07 -0.04 2.03 1.97 1zxiA1 PRO 123 HG3 0.07 0.07 -0.09 -0.04 2.03 2.03 1zxiA1 PRO 123 HD2 0.07 0.14 -0.04 -0.04 3.68 3.81 1zxiA1 PRO 123 HD3 0.04 0.50 -0.27 -0.04 3.65 3.87 1zxiA1 THR 124 H 0.15 0.06 0.16 -0.55 8.28 8.09 1zxiA1 THR 124 HA 0.18 0.21 0.58 -0.75 4.39 4.59 1zxiA1 THR 124 HB 0.04 -0.06 0.17 -0.04 4.32 4.43 1zxiA1 THR 124 HG23 0.21 0.06 0.05 -0.04 1.22 1.50 1zxiA1 GLU 125 H -0.01 0.18 0.15 -0.55 8.60 8.37 1zxiA1 GLU 125 HA 0.03 0.16 0.37 -0.75 4.29 4.09 1zxiA1 GLU 125 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 1zxiA1 GLU 125 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.03 1zxiA1 GLU 125 HG2 0.01 -0.00 -0.34 -0.04 2.34 1.96 1zxiA1 GLU 125 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 1zxiA1 ALA 126 H 0.02 0.10 -0.12 -0.55 8.40 7.85 1zxiA1 ALA 126 HA 0.03 0.10 0.46 -0.75 4.34 4.17 1zxiA1 ALA 126 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1zxiA1 GLU 127 H 0.06 0.03 -0.31 -0.55 8.60 7.83 1zxiA1 GLU 127 HA 0.10 0.08 0.43 -0.75 4.29 4.15 1zxiA1 GLU 127 HB2 0.08 -0.01 0.09 -0.04 2.09 2.21 1zxiA1 GLU 127 HB3 0.08 0.11 0.01 -0.04 1.99 2.15 1zxiA1 GLU 127 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1zxiA1 GLU 127 HG3 0.04 -0.13 0.03 -0.04 2.34 2.24 1zxiA1 ILE 128 H 0.07 0.43 -0.33 -0.55 8.25 7.88 1zxiA1 ILE 128 HA 0.07 0.09 0.38 -0.75 4.18 3.97 1zxiA1 ILE 128 HB 0.05 0.05 0.12 -0.04 1.89 2.07 1zxiA1 ILE 128 HG12 0.07 0.01 -0.10 -0.04 1.49 1.43 1zxiA1 ILE 128 HG13 0.08 0.06 -0.18 -0.04 1.21 1.13 1zxiA1 ILE 128 HG23 0.05 -0.01 -0.18 -0.04 0.93 0.75 1zxiA1 ILE 128 HD13 0.07 -0.00 -0.16 -0.04 0.88 0.75 1zxiA1 ARG 129 H 0.05 0.54 -0.07 -0.55 8.46 8.43 1zxiA1 ARG 129 HA -0.01 0.01 0.26 -0.75 4.34 3.85 1zxiA1 ARG 129 HB2 0.04 0.04 0.15 -0.04 1.90 2.09 1zxiA1 ARG 129 HB3 -0.02 -0.01 -0.02 -0.04 1.80 1.71 1zxiA1 ARG 129 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.55 1zxiA1 ARG 129 HG3 0.02 0.06 0.04 -0.04 1.67 1.74 1zxiA1 ARG 129 HD2 0.01 -0.03 -0.07 -0.04 3.22 3.09 1zxiA1 ARG 129 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1zxiA1 PHE 130 H 0.19 0.50 -0.16 -0.55 8.34 8.31 1zxiA1 PHE 130 HA -0.03 0.02 0.44 -0.75 4.62 4.30 1zxiA1 PHE 130 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.18 1zxiA1 PHE 130 HB3 -0.00 0.06 0.11 -0.04 3.06 3.18 1zxiA1 PHE 130 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 1zxiA1 PHE 130 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1zxiA1 PHE 130 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 1zxiA1 GLY 131 H 0.14 0.50 -0.30 -0.55 8.43 8.23 1zxiA1 GLY 131 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 1zxiA1 GLY 131 HA3 0.06 0.10 0.32 -0.51 4.01 3.97 1zxiA1 ILE 132 H -0.03 0.42 -0.48 -0.55 8.25 7.62 1zxiA1 ILE 132 HA -0.02 0.16 0.92 -0.75 4.18 4.48 1zxiA1 ILE 132 HB 0.05 -0.09 0.16 -0.04 1.89 1.97 1zxiA1 ILE 132 HG12 0.01 0.28 -0.04 -0.04 1.49 1.70 1zxiA1 ILE 132 HG13 -0.04 0.06 -0.14 -0.04 1.21 1.05 1zxiA1 ILE 132 HG23 0.07 0.00 -0.15 -0.04 0.93 0.81 1zxiA1 ILE 132 HD13 0.11 -0.05 -0.09 -0.04 0.88 0.82 1zxiA1 GLY 133 H -0.19 0.53 -0.23 -0.55 8.43 7.99 1zxiA1 GLY 133 HA2 -0.14 0.04 0.37 -0.51 4.01 3.78 1zxiA1 GLY 133 HA3 -0.21 0.06 0.34 -0.51 4.01 3.69 1zxiA1 GLY 134 H -0.09 0.09 -0.51 -0.55 8.43 7.38 1zxiA1 GLY 134 HA2 -0.04 0.16 0.59 -0.51 4.01 4.21 1zxiA1 GLY 134 HA3 -0.05 -0.04 0.23 -0.51 4.01 3.63 1zxiA1 ASN 135 H -0.00 0.57 -0.39 -0.55 8.53 8.16 1zxiA1 ASN 135 HA 0.05 0.27 0.94 -0.75 4.76 5.26 1zxiA1 ASN 135 HB2 0.08 0.10 0.11 -0.04 2.88 3.12 1zxiA1 ASN 135 HB3 0.09 -0.07 -0.12 -0.04 2.79 2.66 1zxiA1 ASN 135 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.85 1zxiA1 ASN 135 HD22 0.00 -0.05 -0.22 -0.04 7.74 7.43 1zxiA1 LEU 136 H 0.09 0.53 0.27 -0.55 8.37 8.71 1zxiA1 LEU 136 HA 0.27 0.18 0.72 -0.75 4.35 4.76 1zxiA1 LEU 136 HB2 0.09 -0.11 0.10 -0.04 1.64 1.68 1zxiA1 LEU 136 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.66 1zxiA1 LEU 136 HG 0.09 0.15 -0.16 -0.04 1.64 1.68 1zxiA1 LEU 136 HD13 0.07 -0.04 -0.12 -0.04 0.93 0.79 1zxiA1 LEU 136 HD23 0.10 0.04 -0.11 -0.04 0.89 0.87 1zxiA1 CYS 137 H 0.13 0.35 0.20 -0.55 8.50 8.62 1zxiA1 CYS 137 HA -0.00 0.09 0.79 -0.75 4.58 4.70 1zxiA1 CYS 137 HB2 -0.06 0.18 -0.05 -0.04 2.97 3.00 1zxiA1 CYS 137 HB3 -0.62 0.03 0.08 -0.04 2.97 2.42 1zxiA1 ARG 138 H -0.03 0.07 0.17 -0.55 8.46 8.12 1zxiA1 ARG 138 HA -0.05 0.28 0.85 -0.75 4.34 4.66 1zxiA1 ARG 138 HB2 -0.02 -0.08 0.11 -0.04 1.90 1.88 1zxiA1 ARG 138 HB3 -0.03 0.08 0.04 -0.04 1.80 1.85 1zxiA1 ARG 138 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.49 1zxiA1 ARG 138 HG3 -0.01 0.04 0.01 -0.04 1.67 1.66 1zxiA1 ARG 138 HD2 -0.01 0.03 0.10 -0.04 3.22 3.29 1zxiA1 ARG 138 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 1zxiA1 CYS 139 H -0.08 -0.11 0.09 -0.55 8.50 7.85 1zxiA1 CYS 139 HA -0.06 0.36 0.79 -0.75 4.58 4.92 1zxiA1 CYS 139 HB2 -0.06 -0.11 0.11 -0.04 2.97 2.87 1zxiA1 CYS 139 HB3 -0.04 0.16 0.01 -0.04 2.97 3.06 1zxiA1 THR 140 H -0.18 -0.06 -0.02 -0.55 8.28 7.48 1zxiA1 THR 140 HA -0.13 0.36 0.57 -0.75 4.39 4.44 1zxiA1 THR 140 HB -0.16 0.05 -0.01 -0.04 4.32 4.15 1zxiA1 THR 140 HG23 -0.15 0.05 -0.24 -0.04 1.22 0.85 1zxiA1 GLY 141 H -0.27 0.13 -0.20 -0.55 8.43 7.54 1zxiA1 GLY 141 HA2 -0.07 0.11 0.29 -0.51 4.01 3.82 1zxiA1 GLY 141 HA3 -0.04 0.18 0.55 -0.51 4.01 4.20 1zxiA1 TYR 142 H -0.35 -0.08 -0.45 -0.55 8.29 6.85 1zxiA1 TYR 142 HA -0.03 -0.05 0.25 -0.75 4.56 3.99 1zxiA1 TYR 142 HB2 -0.00 0.23 -0.10 -0.04 3.06 3.15 1zxiA1 TYR 142 HB3 -0.00 0.01 0.00 -0.04 2.98 2.95 1zxiA1 TYR 142 HD2 0.01 0.05 -0.16 -0.04 7.15 7.00 1zxiA1 TYR 142 HE2 0.02 0.14 0.02 -0.04 6.85 6.98 1zxiA1 GLN 143 H 0.04 0.46 -0.56 -0.55 8.47 7.86 1zxiA1 GLN 143 HA 0.03 0.04 0.33 -0.75 4.36 4.02 1zxiA1 GLN 143 HB2 0.03 0.09 0.13 -0.04 2.15 2.36 1zxiA1 GLN 143 HB3 -0.00 0.04 0.08 -0.04 2.02 2.09 1zxiA1 GLN 143 HG2 0.00 0.04 -0.10 -0.04 2.40 2.29 1zxiA1 GLN 143 HG3 0.01 -0.05 0.06 -0.04 2.39 2.36 1zxiA1 GLN 143 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1zxiA1 GLN 143 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 1zxiA1 ASN 144 H -0.06 0.16 -0.21 -0.55 8.53 7.87 1zxiA1 ASN 144 HA -0.06 0.13 0.49 -0.75 4.76 4.56 1zxiA1 ASN 144 HB2 -0.15 -0.07 -0.02 -0.04 2.88 2.59 1zxiA1 ASN 144 HB3 -0.12 0.19 -0.35 -0.04 2.79 2.47 1zxiA1 ASN 144 HD21 0.08 -0.09 0.05 -0.04 7.03 7.02 1zxiA1 ASN 144 HD22 -0.09 0.28 0.15 -0.04 7.74 8.05 1zxiA1 ILE 145 H -0.08 0.08 -0.41 -0.55 8.25 7.28 1zxiA1 ILE 145 HA -0.47 0.07 0.49 -0.75 4.18 3.52 1zxiA1 ILE 145 HB 0.05 0.11 0.11 -0.04 1.89 2.12 1zxiA1 ILE 145 HG12 -0.12 0.18 0.07 -0.04 1.49 1.58 1zxiA1 ILE 145 HG13 -0.10 -0.14 -0.02 -0.04 1.21 0.90 1zxiA1 ILE 145 HG23 0.06 0.01 -0.14 -0.04 0.93 0.83 1zxiA1 ILE 145 HD13 0.07 -0.04 -0.01 -0.04 0.88 0.86 1zxiA1 VAL 146 H -0.01 0.54 -0.15 -0.55 8.24 8.07 1zxiA1 VAL 146 HA 0.01 0.04 0.33 -0.75 4.13 3.75 1zxiA1 VAL 146 HB 0.01 0.18 0.13 -0.04 2.12 2.41 1zxiA1 VAL 146 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 1zxiA1 VAL 146 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 1zxiA1 LYS 147 H -0.05 0.36 -0.23 -0.55 8.42 7.95 1zxiA1 LYS 147 HA 0.01 0.02 0.34 -0.75 4.32 3.94 1zxiA1 LYS 147 HB2 -0.05 0.12 0.14 -0.04 1.87 2.03 1zxiA1 LYS 147 HB3 -0.00 0.01 0.02 -0.04 1.79 1.77 1zxiA1 LYS 147 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 1zxiA1 LYS 147 HG3 -0.02 0.20 0.09 -0.04 1.46 1.69 1zxiA1 LYS 147 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1zxiA1 LYS 147 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 1zxiA1 LYS 147 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1zxiA1 LYS 147 HE3 -0.01 0.06 0.04 -0.04 2.99 3.03 1zxiA1 ALA 148 H -0.19 0.53 -0.29 -0.55 8.40 7.89 1zxiA1 ALA 148 HA -0.11 0.08 0.36 -0.75 4.34 3.91 1zxiA1 ALA 148 HB3 -0.61 -0.00 -0.12 -0.04 1.41 0.65 1zxiA1 ILE 149 H -0.07 0.56 -0.23 -0.55 8.25 7.96 1zxiA1 ILE 149 HA 0.14 -0.03 0.42 -0.75 4.18 3.96 1zxiA1 ILE 149 HB 0.05 0.11 0.10 -0.04 1.89 2.11 1zxiA1 ILE 149 HG12 0.21 -0.07 -0.03 -0.04 1.49 1.57 1zxiA1 ILE 149 HG13 0.04 0.06 0.00 -0.04 1.21 1.27 1zxiA1 ILE 149 HG23 0.09 -0.00 -0.11 -0.04 0.93 0.87 1zxiA1 ILE 149 HD13 0.12 -0.02 -0.11 -0.04 0.88 0.83 1zxiA1 GLN 150 H 0.05 0.50 -0.17 -0.55 8.47 8.31 1zxiA1 GLN 150 HA 0.09 0.05 0.46 -0.75 4.36 4.20 1zxiA1 GLN 150 HB2 0.06 0.12 0.15 -0.04 2.15 2.44 1zxiA1 GLN 150 HB3 0.06 0.01 0.04 -0.04 2.02 2.09 1zxiA1 GLN 150 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.38 1zxiA1 GLN 150 HG3 0.04 0.18 0.03 -0.04 2.39 2.60 1zxiA1 GLN 150 HE21 -0.02 -0.10 -0.09 -0.04 6.97 6.72 1zxiA1 GLN 150 HE22 0.00 -0.02 -0.08 -0.04 7.69 7.55 1zxiA1 TYR 151 H 0.18 0.58 -0.16 -0.55 8.29 8.33 1zxiA1 TYR 151 HA 0.03 0.02 0.41 -0.75 4.56 4.26 1zxiA1 TYR 151 HB2 0.01 0.06 0.12 -0.04 3.06 3.20 1zxiA1 TYR 151 HB3 0.02 0.13 0.23 -0.04 2.98 3.32 1zxiA1 TYR 151 HD2 0.03 0.05 -0.20 -0.04 7.15 6.99 1zxiA1 TYR 151 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.74 1zxiA1 ALA 152 H 0.26 0.56 -0.13 -0.55 8.40 8.54 1zxiA1 ALA 152 HA 0.22 -0.01 0.31 -0.75 4.34 4.11 1zxiA1 ALA 152 HB3 0.19 0.01 -0.07 -0.04 1.41 1.49 1zxiA1 ALA 153 H 0.10 0.55 -0.18 -0.55 8.40 8.32 1zxiA1 ALA 153 HA 0.05 0.02 0.46 -0.75 4.34 4.12 1zxiA1 ALA 153 HB3 0.07 0.06 0.18 -0.04 1.41 1.67 1zxiA1 ALA 154 H 0.02 0.56 -0.12 -0.55 8.40 8.30 1zxiA1 ALA 154 HA 0.00 0.25 0.41 -0.75 4.34 4.25 1zxiA1 ALA 154 HB3 -0.05 -0.02 0.00 -0.04 1.41 1.30 1zxiA1 LYS 155 H -0.10 0.54 -0.20 -0.55 8.42 8.12 1zxiA1 LYS 155 HA -0.10 0.00 0.41 -0.75 4.32 3.88 1zxiA1 LYS 155 HB2 -0.02 0.09 0.22 -0.04 1.87 2.12 1zxiA1 LYS 155 HB3 -0.01 -0.08 -0.01 -0.04 1.79 1.65 1zxiA1 LYS 155 HG2 -0.54 0.07 0.01 -0.04 1.46 0.96 1zxiA1 LYS 155 HG3 -0.18 -0.08 -0.04 -0.04 1.46 1.12 1zxiA1 LYS 155 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 1zxiA1 LYS 155 HD3 -0.11 0.03 0.02 -0.04 1.68 1.59 1zxiA1 LYS 155 HE2 -0.34 0.02 -0.05 -0.04 2.99 2.57 1zxiA1 LYS 155 HE3 -0.08 -0.04 -0.05 -0.04 2.99 2.78 1zxiA1 ILE 156 H 0.01 0.63 -0.03 -0.55 8.25 8.31 1zxiA1 ILE 156 HA 0.01 -0.03 0.45 -0.75 4.18 3.85 1zxiA1 ILE 156 HB 0.02 0.14 0.21 -0.04 1.89 2.23 1zxiA1 ILE 156 HG12 0.04 -0.08 0.06 -0.04 1.49 1.47 1zxiA1 ILE 156 HG13 0.05 -0.00 0.10 -0.04 1.21 1.32 1zxiA1 ILE 156 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.80 1zxiA1 ILE 156 HD13 0.06 -0.04 -0.06 -0.04 0.88 0.81 1zxiA1 ASN 157 H -0.00 0.64 -0.07 -0.55 8.53 8.56 1zxiA1 ASN 157 HA -0.01 0.03 0.53 -0.75 4.76 4.56 1zxiA1 ASN 157 HB2 -0.01 0.09 0.14 -0.04 2.88 3.06 1zxiA1 ASN 157 HB3 -0.02 -0.10 0.07 -0.04 2.79 2.70 1zxiA1 ASN 157 HD21 -0.02 0.40 -0.01 -0.04 7.03 7.36 1zxiA1 ASN 157 HD22 -0.01 -0.09 -0.08 -0.04 7.74 7.52 1zxiA1 GLY 158 H -0.02 0.39 -0.35 -0.55 8.43 7.90 1zxiA1 GLY 158 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 1zxiA1 GLY 158 HA3 -0.01 0.01 0.46 -0.51 4.01 3.95 1zxiA1 VAL 159 H -0.01 0.29 -0.19 -0.55 8.24 7.78 1zxiA1 VAL 159 HA -0.00 0.04 0.51 -0.75 4.13 3.93 1zxiA1 VAL 159 HB -0.00 0.09 -0.22 -0.04 2.12 1.94 1zxiA1 VAL 159 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.76 1zxiA1 VAL 159 HG23 0.02 0.02 0.04 -0.04 0.95 0.98 1zxiA1 PRO 160 HA 0.05 0.09 0.62 -0.51 4.44 4.69 1zxiA1 PRO 160 HB2 0.03 0.02 -0.08 -0.04 2.28 2.21 1zxiA1 PRO 160 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1zxiA1 PRO 160 HG2 0.03 0.04 -0.07 -0.04 2.03 2.00 1zxiA1 PRO 160 HG3 0.01 0.00 -0.01 -0.04 2.03 1.99 1zxiA1 PRO 160 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1zxiA1 PRO 160 HD3 -0.00 0.11 0.07 -0.04 3.65 3.79 1zxiA1 PHE 161 H 0.14 0.12 0.02 -0.55 8.34 8.07 1zxiA1 PHE 161 HA -0.00 0.19 0.75 -0.75 4.62 4.81 1zxiA1 PHE 161 HB2 -0.00 0.12 -0.09 -0.04 3.15 3.14 1zxiA1 PHE 161 HB3 0.00 -0.07 0.15 -0.04 3.06 3.10 1zxiA1 PHE 161 HD2 0.00 0.10 -0.09 -0.04 7.28 7.24 1zxiA1 PHE 161 HE2 0.00 -0.07 -0.19 -0.04 7.38 7.09 1zxiA1 PHE 161 HZ -0.00 -0.06 -0.05 -0.04 7.32 7.17 1zxiA1 GLU 162 H -0.09 0.16 0.15 -0.55 8.60 8.27 1zxiA1 GLU 162 HA -0.29 0.19 0.82 -0.75 4.29 4.26 1zxiA1 GLU 162 HB2 -0.21 0.04 0.09 -0.04 2.09 1.97 1zxiA1 GLU 162 HB3 -0.21 -0.06 0.06 -0.04 1.99 1.73 1zxiA1 GLU 162 HG2 -0.76 0.09 -0.05 -0.04 2.34 1.58 1zxiA1 GLU 162 HG3 -1.43 0.07 -0.03 -0.04 2.34 0.90 1zxiA1 GLU 163 H -0.10 0.12 0.06 -0.55 8.60 8.13 1zxiA1 GLU 163 HA -0.02 0.15 0.16 -0.75 4.29 3.82 1zxiA1 GLU 163 HB2 -0.04 -0.02 0.07 -0.04 2.09 2.06 1zxiA1 GLU 163 HB3 -0.02 0.04 0.05 -0.04 1.99 2.03 1zxiA1 GLU 163 HG2 -0.03 0.06 -0.01 -0.04 2.34 2.33 1zxiA1 GLU 163 HG3 -0.06 -0.03 0.08 -0.04 2.34 2.30