============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 24 0.840 21.924 -7.285 -5.070 -99.200 -91.000 HIS 28 0.900 24.833 -2.659 7.076 -99.200 -91.000 PHE 35 1.000 35.127 0.265 16.188 -99.200 -91.000 TYR 52 0.840 40.701 6.358 20.179 -99.200 -91.000 PHE 81 1.000 32.945 -9.178 1.717 -99.200 -91.000 PHE 86 1.000 38.279 -2.105 7.515 -99.200 -91.000 TYR 109 0.840 31.052 -2.646 -9.522 -99.200 -91.000 HIS 112 0.900 33.538 9.262 -3.122 -99.200 -91.000 TYR 137 0.840 11.275 8.364 12.607 -99.200 -91.000 HIS 138 0.900 17.733 15.411 8.683 -99.200 -91.000 PHE 141 1.000 17.810 17.237 4.490 -99.200 -91.000 HIS 142 0.900 11.929 9.754 7.307 -99.200 -91.000 TYR 158 0.840 18.919 8.121 21.076 -99.200 -91.000 PHE 185 1.000 44.571 1.503 -1.822 -99.200 -91.000 TYR 186 0.840 39.651 0.978 -2.352 -99.200 -91.000 TYR 191 0.840 39.508 -3.386 -6.565 -99.200 -91.000 PHE 205 1.000 18.216 0.060 -3.808 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zipA1 MET 1 HA -0.23 -0.10 0.24 -0.75 4.52 3.68 1zipA1 MET 1 HB2 -0.17 0.04 0.05 -0.04 2.15 2.03 1zipA1 MET 1 HB3 -0.22 -0.01 0.10 -0.04 2.03 1.86 1zipA1 MET 1 HG2 -0.26 -0.07 -0.26 -0.04 2.63 2.00 1zipA1 MET 1 HG3 -0.23 -0.01 -0.05 -0.04 2.56 2.23 1zipA1 MET 1 HE3 -0.79 -0.00 -0.09 -0.04 2.10 1.18 1zipA1 ASN 2 H -0.33 0.13 0.16 -0.55 8.53 7.95 1zipA1 ASN 2 HA -1.03 0.18 0.98 -0.75 4.76 4.13 1zipA1 ASN 2 HB2 -0.32 -0.04 0.29 -0.04 2.88 2.77 1zipA1 ASN 2 HB3 -0.56 -0.04 -0.01 -0.04 2.79 2.13 1zipA1 ASN 2 HD21 -0.08 0.04 0.01 -0.04 7.03 6.96 1zipA1 ASN 2 HD22 -0.12 0.42 0.10 -0.04 7.74 8.09 1zipA1 LEU 3 H -0.34 0.72 0.41 -0.55 8.37 8.60 1zipA1 LEU 3 HA -0.12 0.27 1.25 -0.75 4.35 5.00 1zipA1 LEU 3 HB2 -0.08 -0.02 0.08 -0.04 1.64 1.58 1zipA1 LEU 3 HB3 -0.03 -0.03 0.00 -0.04 1.64 1.53 1zipA1 LEU 3 HG -0.20 0.06 -0.32 -0.04 1.64 1.14 1zipA1 LEU 3 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.65 1zipA1 LEU 3 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 1zipA1 VAL 4 H -0.02 0.54 0.40 -0.55 8.24 8.61 1zipA1 VAL 4 HA 0.08 0.21 1.10 -0.75 4.13 4.76 1zipA1 VAL 4 HB -0.08 -0.06 0.20 -0.04 2.12 2.13 1zipA1 VAL 4 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 1zipA1 VAL 4 HG23 0.07 0.00 -0.07 -0.04 0.95 0.92 1zipA1 LEU 5 H 0.07 0.79 0.37 -0.55 8.37 9.06 1zipA1 LEU 5 HA 0.04 0.24 0.95 -0.75 4.35 4.82 1zipA1 LEU 5 HB2 0.07 0.03 0.22 -0.04 1.64 1.92 1zipA1 LEU 5 HB3 0.06 -0.13 0.02 -0.04 1.64 1.54 1zipA1 LEU 5 HG 0.03 0.04 -0.13 -0.04 1.64 1.54 1zipA1 LEU 5 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1zipA1 LEU 5 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1zipA1 MET 6 H 0.07 0.88 0.28 -0.55 8.47 9.16 1zipA1 MET 6 HA 0.07 0.08 0.87 -0.75 4.52 4.78 1zipA1 MET 6 HB2 0.04 0.03 -0.28 -0.04 2.15 1.91 1zipA1 MET 6 HB3 0.10 0.01 -0.12 -0.04 2.03 1.98 1zipA1 MET 6 HG2 0.05 -0.06 -0.25 -0.04 2.63 2.33 1zipA1 MET 6 HG3 0.04 0.04 -0.06 -0.04 2.56 2.55 1zipA1 MET 6 HE3 -0.10 -0.01 -0.24 -0.04 2.10 1.71 1zipA1 GLY 7 H 0.08 0.30 0.16 -0.55 8.43 8.43 1zipA1 GLY 7 HA2 0.17 0.10 0.43 -0.51 4.01 4.21 1zipA1 GLY 7 HA3 0.08 0.04 0.40 -0.51 4.01 4.03 1zipA1 LEU 8 H 0.09 0.16 0.16 -0.55 8.37 8.23 1zipA1 LEU 8 HA 0.06 0.12 0.53 -0.75 4.35 4.30 1zipA1 LEU 8 HB2 0.05 -0.02 0.06 -0.04 1.64 1.70 1zipA1 LEU 8 HB3 0.05 0.09 0.09 -0.04 1.64 1.82 1zipA1 LEU 8 HG 0.08 -0.05 0.04 -0.04 1.64 1.67 1zipA1 LEU 8 HD13 0.05 0.02 0.04 -0.04 0.93 1.00 1zipA1 LEU 8 HD23 0.04 0.02 -0.11 -0.04 0.89 0.80 1zipA1 PRO 9 HA 0.05 -0.07 0.41 -0.51 4.44 4.33 1zipA1 PRO 9 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 1zipA1 PRO 9 HB3 0.05 0.05 0.03 -0.04 2.02 2.11 1zipA1 PRO 9 HG2 0.04 0.12 -0.08 -0.04 2.03 2.06 1zipA1 PRO 9 HG3 0.05 0.04 0.09 -0.04 2.03 2.17 1zipA1 PRO 9 HD2 0.04 0.10 0.17 -0.04 3.68 3.96 1zipA1 PRO 9 HD3 0.05 0.15 0.24 -0.04 3.65 4.05 1zipA1 GLY 10 H 0.05 0.04 0.16 -0.55 8.43 8.14 1zipA1 GLY 10 HA2 0.06 -0.01 0.29 -0.51 4.01 3.85 1zipA1 GLY 10 HA3 0.06 0.24 0.58 -0.51 4.01 4.38 1zipA1 ALA 11 H 0.04 0.44 -0.16 -0.55 8.40 8.18 1zipA1 ALA 11 HA 0.00 0.10 0.28 -0.75 4.34 3.97 1zipA1 ALA 11 HB3 0.02 -0.01 0.03 -0.04 1.41 1.42 1zipA1 GLY 12 H 0.03 -0.12 -0.32 -0.55 8.43 7.48 1zipA1 GLY 12 HA2 0.02 0.01 0.18 -0.51 4.01 3.70 1zipA1 GLY 12 HA3 0.00 0.34 0.84 -0.51 4.01 4.68 1zipA1 LYS 13 H 0.04 0.02 -0.03 -0.55 8.42 7.89 1zipA1 LYS 13 HA 0.03 0.17 0.24 -0.75 4.32 4.00 1zipA1 LYS 13 HB2 0.07 -0.08 0.05 -0.04 1.87 1.86 1zipA1 LYS 13 HB3 0.08 0.06 -0.08 -0.04 1.79 1.81 1zipA1 LYS 13 HG2 0.06 0.09 -0.24 -0.04 1.46 1.33 1zipA1 LYS 13 HG3 0.05 -0.07 -0.10 -0.04 1.46 1.30 1zipA1 LYS 13 HD2 0.08 0.03 -0.11 -0.04 1.69 1.65 1zipA1 LYS 13 HD3 0.07 -0.03 -0.13 -0.04 1.68 1.56 1zipA1 LYS 13 HE2 0.08 -0.08 -0.07 -0.04 2.99 2.88 1zipA1 LYS 13 HE3 0.08 0.05 0.00 -0.04 2.99 3.07 1zipA1 GLY 14 H 0.06 0.06 -0.10 -0.55 8.43 7.90 1zipA1 GLY 14 HA2 0.10 0.10 0.33 -0.51 4.01 4.03 1zipA1 GLY 14 HA3 0.08 0.08 0.24 -0.51 4.01 3.89 1zipA1 THR 15 H 0.02 0.00 -0.34 -0.55 8.28 7.41 1zipA1 THR 15 HA -0.02 0.08 0.33 -0.75 4.39 4.03 1zipA1 THR 15 HB -0.00 0.12 0.09 -0.04 4.32 4.49 1zipA1 THR 15 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 1zipA1 GLN 16 H -0.01 0.49 -0.17 -0.55 8.47 8.24 1zipA1 GLN 16 HA -0.04 0.06 0.41 -0.75 4.36 4.03 1zipA1 GLN 16 HB2 0.02 0.06 0.03 -0.04 2.15 2.22 1zipA1 GLN 16 HB3 0.08 -0.00 -0.05 -0.04 2.02 2.00 1zipA1 GLN 16 HG2 0.01 0.09 0.01 -0.04 2.40 2.48 1zipA1 GLN 16 HG3 0.04 -0.00 -0.10 -0.04 2.39 2.29 1zipA1 GLN 16 HE21 0.03 0.16 0.04 -0.04 6.97 7.16 1zipA1 GLN 16 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 1zipA1 ALA 17 H -0.06 0.52 -0.12 -0.55 8.40 8.19 1zipA1 ALA 17 HA -0.12 0.03 0.34 -0.75 4.34 3.84 1zipA1 ALA 17 HB3 -0.45 0.01 0.05 -0.04 1.41 0.97 1zipA1 GLU 18 H -0.12 0.50 -0.23 -0.55 8.60 8.20 1zipA1 GLU 18 HA -0.08 0.02 0.35 -0.75 4.29 3.82 1zipA1 GLU 18 HB2 -0.08 0.14 0.08 -0.04 2.09 2.18 1zipA1 GLU 18 HB3 -0.05 -0.02 0.00 -0.04 1.99 1.88 1zipA1 GLU 18 HG2 -0.01 0.38 0.11 -0.04 2.34 2.77 1zipA1 GLU 18 HG3 -0.00 -0.06 -0.01 -0.04 2.34 2.22 1zipA1 LYS 19 H -0.17 0.28 -0.27 -0.55 8.42 7.70 1zipA1 LYS 19 HA -0.29 0.06 0.50 -0.75 4.32 3.83 1zipA1 LYS 19 HB2 -0.61 0.10 0.11 -0.04 1.87 1.44 1zipA1 LYS 19 HB3 -1.60 -0.02 0.01 -0.04 1.79 0.13 1zipA1 LYS 19 HG2 -0.40 -0.03 0.01 -0.04 1.46 0.99 1zipA1 LYS 19 HG3 -0.26 0.17 0.09 -0.04 1.46 1.42 1zipA1 LYS 19 HD2 -0.25 -0.02 -0.03 -0.04 1.69 1.35 1zipA1 LYS 19 HD3 -0.74 -0.03 -0.02 -0.04 1.68 0.85 1zipA1 LYS 19 HE2 -0.13 0.03 -0.09 -0.04 2.99 2.76 1zipA1 LYS 19 HE3 -0.08 -0.03 -0.16 -0.04 2.99 2.67 1zipA1 ILE 20 H -0.02 0.51 -0.10 -0.55 8.25 8.09 1zipA1 ILE 20 HA 0.40 0.05 0.44 -0.75 4.18 4.32 1zipA1 ILE 20 HB 0.04 0.05 0.14 -0.04 1.89 2.08 1zipA1 ILE 20 HG12 0.30 -0.01 -0.05 -0.04 1.49 1.68 1zipA1 ILE 20 HG13 0.24 0.12 0.01 -0.04 1.21 1.54 1zipA1 ILE 20 HG23 0.08 -0.00 -0.21 -0.04 0.93 0.76 1zipA1 ILE 20 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.72 1zipA1 VAL 21 H -0.01 0.66 -0.00 -0.55 8.24 8.34 1zipA1 VAL 21 HA 0.11 -0.01 0.40 -0.75 4.13 3.87 1zipA1 VAL 21 HB 0.06 0.17 0.08 -0.04 2.12 2.39 1zipA1 VAL 21 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1zipA1 VAL 21 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 1zipA1 ALA 22 H -0.00 0.31 -0.44 -0.55 8.40 7.72 1zipA1 ALA 22 HA 0.00 0.04 0.44 -0.75 4.34 4.06 1zipA1 ALA 22 HB3 -0.04 0.02 0.10 -0.04 1.41 1.44 1zipA1 ALA 23 H 0.07 0.33 -0.34 -0.55 8.40 7.92 1zipA1 ALA 23 HA -0.07 0.09 0.66 -0.75 4.34 4.26 1zipA1 ALA 23 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 1zipA1 TYR 24 H 0.17 0.21 -0.06 -0.55 8.29 8.07 1zipA1 TYR 24 HA 0.02 0.22 0.94 -0.75 4.56 4.98 1zipA1 TYR 24 HB2 0.02 -0.05 -0.00 -0.04 3.06 2.98 1zipA1 TYR 24 HB3 0.00 0.06 -0.04 -0.04 2.98 2.97 1zipA1 TYR 24 HD2 0.03 0.16 0.01 -0.04 7.15 7.31 1zipA1 TYR 24 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.74 1zipA1 GLY 25 H 0.10 0.44 0.06 -0.55 8.43 8.48 1zipA1 GLY 25 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 1zipA1 GLY 25 HA3 0.05 0.06 0.47 -0.51 4.01 4.08 1zipA1 ILE 26 H 0.10 -0.02 -0.04 -0.55 8.25 7.75 1zipA1 ILE 26 HA 0.06 0.26 0.72 -0.75 4.18 4.47 1zipA1 ILE 26 HB 0.05 0.11 -0.28 -0.04 1.89 1.72 1zipA1 ILE 26 HG12 0.08 -0.10 -0.13 -0.04 1.49 1.30 1zipA1 ILE 26 HG13 0.06 -0.08 -0.30 -0.04 1.21 0.84 1zipA1 ILE 26 HG23 0.03 0.03 -0.31 -0.04 0.93 0.65 1zipA1 ILE 26 HD13 -0.08 -0.02 -0.26 -0.04 0.88 0.48 1zipA1 PRO 27 HA 0.09 0.03 0.57 -0.51 4.44 4.62 1zipA1 PRO 27 HB2 0.06 -0.05 -0.10 -0.04 2.28 2.15 1zipA1 PRO 27 HB3 0.05 0.01 0.04 -0.04 2.02 2.08 1zipA1 PRO 27 HG2 0.15 -0.08 0.17 -0.04 2.03 2.23 1zipA1 PRO 27 HG3 0.08 0.13 -0.04 -0.04 2.03 2.15 1zipA1 PRO 27 HD2 0.10 0.34 0.24 -0.04 3.68 4.32 1zipA1 PRO 27 HD3 0.07 0.19 0.19 -0.04 3.65 4.06 1zipA1 HIS 28 H 0.15 0.16 0.15 -0.55 8.41 8.32 1zipA1 HIS 28 HA 0.05 0.19 0.80 -0.75 4.63 4.91 1zipA1 HIS 28 HB2 0.03 0.07 0.03 -0.04 3.26 3.36 1zipA1 HIS 28 HB3 0.02 -0.02 0.17 -0.04 3.20 3.32 1zipA1 HIS 28 HD2 0.04 0.18 -0.19 -0.04 6.97 6.94 1zipA1 HIS 28 HE1 0.02 -0.05 -0.05 -0.04 7.75 7.61 1zipA1 ILE 29 H 0.19 0.87 0.27 -0.55 8.25 9.04 1zipA1 ILE 29 HA -0.09 0.13 0.87 -0.75 4.18 4.34 1zipA1 ILE 29 HB 0.02 0.01 0.14 -0.04 1.89 2.02 1zipA1 ILE 29 HG12 -0.06 0.02 -0.20 -0.04 1.49 1.21 1zipA1 ILE 29 HG13 0.04 -0.04 -0.47 -0.04 1.21 0.69 1zipA1 ILE 29 HG23 -0.14 -0.02 -0.15 -0.04 0.93 0.57 1zipA1 ILE 29 HD13 -0.12 0.02 -0.17 -0.04 0.88 0.57 1zipA1 SER 30 H -0.21 0.29 0.09 -0.55 8.46 8.08 1zipA1 SER 30 HA -0.02 0.37 1.06 -0.75 4.49 5.15 1zipA1 SER 30 HB2 -0.25 0.09 -0.03 -0.04 3.95 3.72 1zipA1 SER 30 HB3 -0.25 0.03 0.14 -0.04 3.93 3.81 1zipA1 THR 31 H -0.02 0.40 0.11 -0.55 8.28 8.22 1zipA1 THR 31 HA -0.33 0.10 0.39 -0.75 4.39 3.79 1zipA1 THR 31 HB -0.16 -0.01 -0.03 -0.04 4.32 4.08 1zipA1 THR 31 HG23 -0.16 0.02 -0.05 -0.04 1.22 0.98 1zipA1 GLY 32 H 0.03 0.18 -0.07 -0.55 8.43 8.02 1zipA1 GLY 32 HA2 0.24 0.09 0.37 -0.51 4.01 4.20 1zipA1 GLY 32 HA3 0.10 0.07 0.27 -0.51 4.01 3.94 1zipA1 ASP 33 H -0.04 0.09 -0.31 -0.55 8.40 7.59 1zipA1 ASP 33 HA 0.01 0.07 0.42 -0.75 4.63 4.37 1zipA1 ASP 33 HB2 -0.13 0.09 0.11 -0.04 2.71 2.74 1zipA1 ASP 33 HB3 -0.07 0.07 -0.02 -0.04 2.70 2.63 1zipA1 MET 34 H -0.16 0.46 -0.15 -0.55 8.47 8.08 1zipA1 MET 34 HA -0.09 0.07 0.49 -0.75 4.52 4.23 1zipA1 MET 34 HB2 -0.39 0.05 0.14 -0.04 2.15 1.91 1zipA1 MET 34 HB3 -0.23 -0.03 -0.01 -0.04 2.03 1.73 1zipA1 MET 34 HG2 -0.14 0.01 0.02 -0.04 2.63 2.48 1zipA1 MET 34 HG3 -0.18 0.18 0.03 -0.04 2.56 2.56 1zipA1 MET 34 HE3 -0.27 -0.02 -0.28 -0.04 2.10 1.49 1zipA1 PHE 35 H -0.16 0.58 -0.13 -0.55 8.34 8.07 1zipA1 PHE 35 HA 0.00 -0.00 0.40 -0.75 4.62 4.26 1zipA1 PHE 35 HB2 0.02 0.13 0.13 -0.04 3.15 3.39 1zipA1 PHE 35 HB3 0.02 -0.03 -0.06 -0.04 3.06 2.95 1zipA1 PHE 35 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.13 1zipA1 PHE 35 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 1zipA1 PHE 35 HZ -0.00 -0.05 -0.06 -0.04 7.32 7.17 1zipA1 ARG 36 H 0.12 0.48 -0.16 -0.55 8.46 8.35 1zipA1 ARG 36 HA 0.09 0.03 0.49 -0.75 4.34 4.19 1zipA1 ARG 36 HB2 0.06 0.08 0.18 -0.04 1.90 2.18 1zipA1 ARG 36 HB3 0.06 0.01 0.02 -0.04 1.80 1.84 1zipA1 ARG 36 HG2 0.08 -0.02 0.03 -0.04 1.67 1.71 1zipA1 ARG 36 HG3 0.10 0.04 0.03 -0.04 1.67 1.81 1zipA1 ARG 36 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 1zipA1 ARG 36 HD3 0.07 -0.06 -0.03 -0.04 3.22 3.17 1zipA1 ALA 37 H 0.03 0.49 -0.25 -0.55 8.40 8.12 1zipA1 ALA 37 HA 0.02 0.04 0.35 -0.75 4.34 4.00 1zipA1 ALA 37 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1zipA1 ALA 38 H 0.05 0.46 -0.21 -0.55 8.40 8.16 1zipA1 ALA 38 HA 0.03 0.04 0.45 -0.75 4.34 4.10 1zipA1 ALA 38 HB3 0.08 -0.01 0.08 -0.04 1.41 1.51 1zipA1 MET 39 H 0.07 0.50 -0.23 -0.55 8.47 8.27 1zipA1 MET 39 HA 0.04 -0.05 0.34 -0.75 4.52 4.10 1zipA1 MET 39 HB2 0.05 0.18 0.18 -0.04 2.15 2.52 1zipA1 MET 39 HB3 0.03 -0.02 -0.06 -0.04 2.03 1.94 1zipA1 MET 39 HG2 0.04 0.19 0.07 -0.04 2.63 2.89 1zipA1 MET 39 HG3 0.08 0.13 0.05 -0.04 2.56 2.78 1zipA1 MET 39 HE3 0.03 0.00 -0.03 -0.04 2.10 2.06 1zipA1 LYS 40 H 0.03 0.43 -0.15 -0.55 8.42 8.18 1zipA1 LYS 40 HA 0.01 0.05 0.51 -0.75 4.32 4.14 1zipA1 LYS 40 HB2 0.02 0.10 0.18 -0.04 1.87 2.13 1zipA1 LYS 40 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.73 1zipA1 LYS 40 HG2 0.02 -0.02 0.00 -0.04 1.46 1.42 1zipA1 LYS 40 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1zipA1 LYS 40 HD2 0.03 -0.07 0.06 -0.04 1.69 1.67 1zipA1 LYS 40 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1zipA1 LYS 40 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 1zipA1 LYS 40 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1zipA1 GLU 41 H 0.02 0.43 -0.09 -0.55 8.60 8.41 1zipA1 GLU 41 HA 0.01 0.07 0.46 -0.75 4.29 4.07 1zipA1 GLU 41 HB2 0.01 -0.08 0.09 -0.04 2.09 2.08 1zipA1 GLU 41 HB3 0.01 -0.03 0.07 -0.04 1.99 1.99 1zipA1 GLU 41 HG2 0.00 -0.02 0.03 -0.04 2.34 2.32 1zipA1 GLU 41 HG3 0.01 0.17 0.10 -0.04 2.34 2.59 1zipA1 GLY 42 H 0.02 0.23 -0.57 -0.55 8.43 7.55 1zipA1 GLY 42 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 1zipA1 GLY 42 HA3 0.01 0.08 0.40 -0.51 4.01 3.98 1zipA1 THR 43 H 0.02 0.26 -0.04 -0.55 8.28 7.98 1zipA1 THR 43 HA 0.01 0.23 0.46 -0.75 4.39 4.33 1zipA1 THR 43 HB 0.02 0.01 0.13 -0.04 4.32 4.45 1zipA1 THR 43 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 1zipA1 PRO 44 HA 0.02 0.12 0.43 -0.51 4.44 4.50 1zipA1 PRO 44 HB2 0.02 -0.04 0.10 -0.04 2.28 2.32 1zipA1 PRO 44 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1zipA1 PRO 44 HG2 0.01 0.07 0.10 -0.04 2.03 2.16 1zipA1 PRO 44 HG3 0.01 0.11 0.11 -0.04 2.03 2.21 1zipA1 PRO 44 HD2 0.02 0.07 0.22 -0.04 3.68 3.94 1zipA1 PRO 44 HD3 0.01 0.25 0.23 -0.04 3.65 4.10 1zipA1 LEU 45 H 0.04 0.16 -0.17 -0.55 8.37 7.85 1zipA1 LEU 45 HA 0.05 0.06 0.40 -0.75 4.35 4.11 1zipA1 LEU 45 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 1zipA1 LEU 45 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 1zipA1 LEU 45 HG 0.20 0.02 -0.44 -0.04 1.64 1.38 1zipA1 LEU 45 HD13 0.26 -0.01 -0.03 -0.04 0.93 1.10 1zipA1 LEU 45 HD23 0.11 0.02 -0.07 -0.04 0.89 0.90 1zipA1 GLY 46 H 0.05 0.11 -0.36 -0.55 8.43 7.69 1zipA1 GLY 46 HA2 0.09 0.03 0.23 -0.51 4.01 3.85 1zipA1 GLY 46 HA3 0.05 0.18 -0.30 -0.51 4.01 3.44 1zipA1 LEU 47 H 0.03 0.53 -0.29 -0.55 8.37 8.10 1zipA1 LEU 47 HA 0.01 0.05 0.39 -0.75 4.35 4.06 1zipA1 LEU 47 HB2 0.02 0.08 0.07 -0.04 1.64 1.77 1zipA1 LEU 47 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 1zipA1 LEU 47 HG 0.02 0.17 -0.20 -0.04 1.64 1.58 1zipA1 LEU 47 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 1zipA1 LEU 47 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 1zipA1 GLN 48 H 0.03 0.41 -0.17 -0.55 8.47 8.19 1zipA1 GLN 48 HA 0.04 0.07 0.56 -0.75 4.36 4.28 1zipA1 GLN 48 HB2 0.04 0.06 0.20 -0.04 2.15 2.40 1zipA1 GLN 48 HB3 0.10 -0.08 0.01 -0.04 2.02 2.01 1zipA1 GLN 48 HG2 0.05 -0.03 0.03 -0.04 2.40 2.41 1zipA1 GLN 48 HG3 0.03 0.09 0.05 -0.04 2.39 2.52 1zipA1 GLN 48 HE21 0.03 -0.06 -0.13 -0.04 6.97 6.76 1zipA1 GLN 48 HE22 0.03 0.10 -0.09 -0.04 7.69 7.69 1zipA1 ALA 49 H 0.00 0.75 0.01 -0.55 8.40 8.62 1zipA1 ALA 49 HA -0.07 -0.05 0.35 -0.75 4.34 3.82 1zipA1 ALA 49 HB3 -0.31 0.01 0.07 -0.04 1.41 1.14 1zipA1 LYS 50 H 0.01 0.48 -0.37 -0.55 8.42 7.99 1zipA1 LYS 50 HA 0.01 -0.04 0.35 -0.75 4.32 3.88 1zipA1 LYS 50 HB2 0.01 0.06 0.10 -0.04 1.87 1.99 1zipA1 LYS 50 HB3 0.00 0.19 0.08 -0.04 1.79 2.03 1zipA1 LYS 50 HG2 -0.01 -0.01 -0.45 -0.04 1.46 0.94 1zipA1 LYS 50 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.34 1zipA1 LYS 50 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1zipA1 LYS 50 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.69 1zipA1 LYS 50 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1zipA1 LYS 50 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1zipA1 GLN 51 H -0.03 0.40 -0.25 -0.55 8.47 8.04 1zipA1 GLN 51 HA -0.08 0.05 0.42 -0.75 4.36 4.00 1zipA1 GLN 51 HB2 -0.28 0.08 0.11 -0.04 2.15 2.02 1zipA1 GLN 51 HB3 -0.24 -0.03 0.05 -0.04 2.02 1.75 1zipA1 GLN 51 HG2 -0.06 0.18 0.13 -0.04 2.40 2.60 1zipA1 GLN 51 HG3 -0.10 -0.03 0.06 -0.04 2.39 2.29 1zipA1 GLN 51 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 1zipA1 GLN 51 HE22 -0.03 0.07 0.02 -0.04 7.69 7.70 1zipA1 TYR 52 H 0.05 0.28 -0.22 -0.55 8.29 7.84 1zipA1 TYR 52 HA -0.04 0.04 0.41 -0.75 4.56 4.22 1zipA1 TYR 52 HB2 -0.14 0.05 0.02 -0.04 3.06 2.95 1zipA1 TYR 52 HB3 -0.08 0.05 -0.47 -0.04 2.98 2.45 1zipA1 TYR 52 HD2 -0.07 0.07 -0.06 -0.04 7.15 7.04 1zipA1 TYR 52 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.74 1zipA1 MET 53 H 0.05 0.63 0.01 -0.55 8.47 8.61 1zipA1 MET 53 HA 0.04 0.07 0.43 -0.75 4.52 4.31 1zipA1 MET 53 HB2 0.02 0.08 0.08 -0.04 2.15 2.29 1zipA1 MET 53 HB3 0.04 -0.07 -0.02 -0.04 2.03 1.94 1zipA1 MET 53 HG2 0.00 -0.06 0.01 -0.04 2.63 2.55 1zipA1 MET 53 HG3 -0.09 0.16 0.05 -0.04 2.56 2.64 1zipA1 MET 53 HE3 0.13 0.01 -0.01 -0.04 2.10 2.18 1zipA1 ASP 54 H 0.00 0.63 -0.17 -0.55 8.40 8.31 1zipA1 ASP 54 HA 0.02 -0.04 0.38 -0.75 4.63 4.23 1zipA1 ASP 54 HB2 -0.02 0.15 0.11 -0.04 2.71 2.91 1zipA1 ASP 54 HB3 -0.01 -0.04 -0.03 -0.04 2.70 2.58 1zipA1 ARG 55 H -0.00 0.25 -0.43 -0.55 8.46 7.72 1zipA1 ARG 55 HA -0.00 0.11 0.72 -0.75 4.34 4.42 1zipA1 ARG 55 HB2 -0.02 0.02 0.12 -0.04 1.90 1.99 1zipA1 ARG 55 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.80 1zipA1 ARG 55 HG2 -0.03 -0.04 0.00 -0.04 1.67 1.56 1zipA1 ARG 55 HG3 -0.05 0.06 -0.00 -0.04 1.67 1.64 1zipA1 ARG 55 HD2 -0.14 0.09 0.01 -0.04 3.22 3.14 1zipA1 ARG 55 HD3 -0.06 -0.07 0.01 -0.04 3.22 3.06 1zipA1 GLY 56 H 0.03 0.30 -0.27 -0.55 8.43 7.94 1zipA1 GLY 56 HA2 0.04 -0.00 0.34 -0.51 4.01 3.88 1zipA1 GLY 56 HA3 0.03 0.09 0.59 -0.51 4.01 4.21 1zipA1 ASP 57 H 0.06 0.36 -0.08 -0.55 8.40 8.20 1zipA1 ASP 57 HA 0.06 0.10 0.65 -0.75 4.63 4.68 1zipA1 ASP 57 HB2 0.19 -0.01 0.03 -0.04 2.71 2.88 1zipA1 ASP 57 HB3 0.19 0.02 0.03 -0.04 2.70 2.90 1zipA1 LEU 58 H 0.03 0.10 0.09 -0.55 8.37 8.05 1zipA1 LEU 58 HA -0.01 0.10 0.58 -0.75 4.35 4.27 1zipA1 LEU 58 HB2 -0.03 -0.04 0.05 -0.04 1.64 1.58 1zipA1 LEU 58 HB3 -0.03 0.07 -0.03 -0.04 1.64 1.61 1zipA1 LEU 58 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 1zipA1 LEU 58 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1zipA1 LEU 58 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 1zipA1 VAL 59 H -0.14 0.09 0.10 -0.55 8.24 7.73 1zipA1 VAL 59 HA -0.87 0.12 0.51 -0.75 4.13 3.14 1zipA1 VAL 59 HB -0.27 -0.05 0.06 -0.04 2.12 1.82 1zipA1 VAL 59 HG13 -0.40 0.01 -0.05 -0.04 0.97 0.49 1zipA1 VAL 59 HG23 -0.77 0.01 0.03 -0.04 0.95 0.18 1zipA1 PRO 60 HA -0.14 0.08 0.36 -0.51 4.44 4.23 1zipA1 PRO 60 HB2 -0.10 -0.11 0.02 -0.04 2.28 2.05 1zipA1 PRO 60 HB3 -0.08 0.03 0.10 -0.04 2.02 2.03 1zipA1 PRO 60 HG2 -0.14 0.07 0.06 -0.04 2.03 1.99 1zipA1 PRO 60 HG3 -0.24 0.11 0.08 -0.04 2.03 1.94 1zipA1 PRO 60 HD2 -0.49 0.06 0.14 -0.04 3.68 3.35 1zipA1 PRO 60 HD3 -1.63 0.23 0.21 -0.04 3.65 2.42 1zipA1 ASP 61 H -0.04 0.17 0.14 -0.55 8.40 8.13 1zipA1 ASP 61 HA 0.04 0.12 0.36 -0.75 4.63 4.40 1zipA1 ASP 61 HB2 -0.00 0.01 0.10 -0.04 2.71 2.78 1zipA1 ASP 61 HB3 0.02 0.03 -0.10 -0.04 2.70 2.61 1zipA1 GLU 62 H 0.00 0.12 -0.05 -0.55 8.60 8.13 1zipA1 GLU 62 HA 0.03 0.10 0.37 -0.75 4.29 4.04 1zipA1 GLU 62 HB2 0.01 0.09 0.06 -0.04 2.09 2.21 1zipA1 GLU 62 HB3 0.01 -0.03 0.10 -0.04 1.99 2.03 1zipA1 GLU 62 HG2 0.01 -0.15 -0.09 -0.04 2.34 2.07 1zipA1 GLU 62 HG3 0.01 0.05 -0.29 -0.04 2.34 2.07 1zipA1 VAL 63 H 0.01 0.09 -0.33 -0.55 8.24 7.46 1zipA1 VAL 63 HA 0.04 0.09 0.37 -0.75 4.13 3.88 1zipA1 VAL 63 HB -0.00 0.05 -0.00 -0.04 2.12 2.13 1zipA1 VAL 63 HG13 0.10 0.01 -0.17 -0.04 0.97 0.87 1zipA1 VAL 63 HG23 0.02 0.01 -0.02 -0.04 0.95 0.91 1zipA1 THR 64 H 0.10 0.39 -0.20 -0.55 8.28 8.02 1zipA1 THR 64 HA 0.20 0.03 0.38 -0.75 4.39 4.25 1zipA1 THR 64 HB 0.22 0.02 0.09 -0.04 4.32 4.62 1zipA1 THR 64 HG23 0.32 -0.02 -0.08 -0.04 1.22 1.40 1zipA1 ILE 65 H 0.12 0.69 -0.08 -0.55 8.25 8.43 1zipA1 ILE 65 HA 0.07 0.01 0.39 -0.75 4.18 3.89 1zipA1 ILE 65 HB 0.07 0.11 0.09 -0.04 1.89 2.12 1zipA1 ILE 65 HG12 0.32 0.00 0.03 -0.04 1.49 1.79 1zipA1 ILE 65 HG13 0.23 -0.03 0.04 -0.04 1.21 1.41 1zipA1 ILE 65 HG23 0.07 0.01 -0.16 -0.04 0.93 0.80 1zipA1 ILE 65 HD13 0.06 -0.04 -0.19 -0.04 0.88 0.67 1zipA1 GLY 66 H 0.02 0.39 -0.30 -0.55 8.43 7.99 1zipA1 GLY 66 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 1zipA1 GLY 66 HA3 -0.01 0.07 0.30 -0.51 4.01 3.87 1zipA1 ILE 67 H -0.05 0.40 -0.17 -0.55 8.25 7.89 1zipA1 ILE 67 HA -0.09 0.06 0.32 -0.75 4.18 3.73 1zipA1 ILE 67 HB -0.14 -0.02 0.04 -0.04 1.89 1.72 1zipA1 ILE 67 HG12 -0.13 0.14 0.16 -0.04 1.49 1.61 1zipA1 ILE 67 HG13 -0.28 0.03 -0.15 -0.04 1.21 0.77 1zipA1 ILE 67 HG23 -0.01 0.05 0.02 -0.04 0.93 0.95 1zipA1 ILE 67 HD13 -0.52 -0.04 -0.05 -0.04 0.88 0.22 1zipA1 VAL 68 H -0.25 0.37 -0.27 -0.55 8.24 7.53 1zipA1 VAL 68 HA -0.32 0.02 0.43 -0.75 4.13 3.51 1zipA1 VAL 68 HB -0.65 0.09 0.11 -0.04 2.12 1.64 1zipA1 VAL 68 HG13 -0.57 0.00 -0.17 -0.04 0.97 0.19 1zipA1 VAL 68 HG23 -1.02 -0.01 -0.04 -0.04 0.95 -0.17 1zipA1 ARG 69 H -0.15 0.54 -0.12 -0.55 8.46 8.17 1zipA1 ARG 69 HA -0.11 0.05 0.30 -0.75 4.34 3.83 1zipA1 ARG 69 HB2 -0.05 0.01 0.08 -0.04 1.90 1.90 1zipA1 ARG 69 HB3 -0.06 0.09 0.12 -0.04 1.80 1.92 1zipA1 ARG 69 HG2 -0.04 0.01 -0.19 -0.04 1.67 1.41 1zipA1 ARG 69 HG3 -0.04 0.02 0.00 -0.04 1.67 1.62 1zipA1 ARG 69 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.13 1zipA1 ARG 69 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.09 1zipA1 GLU 70 H -0.10 0.38 -0.22 -0.55 8.60 8.12 1zipA1 GLU 70 HA -0.06 0.06 0.37 -0.75 4.29 3.91 1zipA1 GLU 70 HB2 -0.08 0.06 0.08 -0.04 2.09 2.11 1zipA1 GLU 70 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.84 1zipA1 GLU 70 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.24 1zipA1 GLU 70 HG3 -0.05 0.13 0.06 -0.04 2.34 2.44 1zipA1 ARG 71 H -0.14 0.35 -0.27 -0.55 8.46 7.85 1zipA1 ARG 71 HA -0.10 0.02 0.48 -0.75 4.34 3.98 1zipA1 ARG 71 HB2 -0.14 -0.01 0.10 -0.04 1.90 1.81 1zipA1 ARG 71 HB3 -0.19 0.07 0.14 -0.04 1.80 1.78 1zipA1 ARG 71 HG2 -0.14 -0.11 -0.06 -0.04 1.67 1.32 1zipA1 ARG 71 HG3 -0.14 0.06 -0.23 -0.04 1.67 1.33 1zipA1 ARG 71 HD2 -0.08 0.02 0.09 -0.04 3.22 3.20 1zipA1 ARG 71 HD3 -0.09 -0.05 0.00 -0.04 3.22 3.04 1zipA1 LEU 72 H -0.18 0.56 -0.14 -0.55 8.37 8.07 1zipA1 LEU 72 HA -0.24 0.05 0.37 -0.75 4.35 3.78 1zipA1 LEU 72 HB2 -0.19 0.07 0.01 -0.04 1.64 1.49 1zipA1 LEU 72 HB3 -0.24 0.04 -0.05 -0.04 1.64 1.35 1zipA1 LEU 72 HG -0.33 -0.02 -0.05 -0.04 1.64 1.19 1zipA1 LEU 72 HD13 -0.25 -0.02 -0.15 -0.04 0.93 0.47 1zipA1 LEU 72 HD23 -0.92 -0.00 -0.10 -0.04 0.89 -0.17 1zipA1 SER 73 H -0.09 0.22 -0.50 -0.55 8.46 7.54 1zipA1 SER 73 HA -0.05 0.16 0.60 -0.75 4.49 4.46 1zipA1 SER 73 HB2 -0.03 -0.06 0.09 -0.04 3.95 3.91 1zipA1 SER 73 HB3 -0.05 0.06 0.06 -0.04 3.93 3.96 1zipA1 LYS 74 H -0.06 0.27 -0.37 -0.55 8.42 7.70 1zipA1 LYS 74 HA -0.02 0.05 0.53 -0.75 4.32 4.12 1zipA1 LYS 74 HB2 -0.04 0.09 0.07 -0.04 1.87 1.95 1zipA1 LYS 74 HB3 -0.02 -0.15 0.10 -0.04 1.79 1.68 1zipA1 LYS 74 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.36 1zipA1 LYS 74 HG3 -0.06 0.23 0.13 -0.04 1.46 1.72 1zipA1 LYS 74 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.65 1zipA1 LYS 74 HD3 -0.03 -0.07 0.04 -0.04 1.68 1.58 1zipA1 LYS 74 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1zipA1 LYS 74 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.93 1zipA1 ASP 75 H -0.01 0.11 0.18 -0.55 8.40 8.13 1zipA1 ASP 75 HA 0.00 0.19 0.39 -0.75 4.63 4.47 1zipA1 ASP 75 HB2 0.00 -0.04 0.11 -0.04 2.71 2.74 1zipA1 ASP 75 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 1zipA1 ASP 76 H 0.00 0.05 -0.25 -0.55 8.40 7.65 1zipA1 ASP 76 HA 0.02 0.10 0.43 -0.75 4.63 4.42 1zipA1 ASP 76 HB2 0.02 0.05 0.14 -0.04 2.71 2.87 1zipA1 ASP 76 HB3 0.01 -0.06 0.08 -0.04 2.70 2.69 1zipA1 CYS 77 H 0.02 0.35 -0.68 -0.55 8.50 7.65 1zipA1 CYS 77 HA 0.12 0.29 0.86 -0.75 4.58 5.11 1zipA1 CYS 77 HB2 -0.00 0.28 0.00 -0.04 2.97 3.21 1zipA1 CYS 77 HB3 0.11 -0.03 0.08 -0.04 2.97 3.08 1zipA1 GLN 78 H 0.04 0.41 -0.14 -0.55 8.47 8.23 1zipA1 GLN 78 HA 0.05 0.11 0.45 -0.75 4.36 4.22 1zipA1 GLN 78 HB2 0.03 -0.02 0.14 -0.04 2.15 2.25 1zipA1 GLN 78 HB3 0.02 -0.03 0.06 -0.04 2.02 2.03 1zipA1 GLN 78 HG2 0.02 0.22 0.24 -0.04 2.40 2.84 1zipA1 GLN 78 HG3 0.02 -0.10 0.10 -0.04 2.39 2.36 1zipA1 GLN 78 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 1zipA1 GLN 78 HE22 0.01 -0.07 0.03 -0.04 7.69 7.63 1zipA1 ASN 79 H 0.04 0.11 -0.17 -0.55 8.53 7.97 1zipA1 ASN 79 HA 0.01 0.10 0.59 -0.75 4.76 4.70 1zipA1 ASN 79 HB2 0.03 0.05 0.02 -0.04 2.88 2.94 1zipA1 ASN 79 HB3 0.02 0.03 0.11 -0.04 2.79 2.90 1zipA1 ASN 79 HD21 0.02 -0.08 0.01 -0.04 7.03 6.95 1zipA1 ASN 79 HD22 0.03 0.08 0.03 -0.04 7.74 7.84 1zipA1 GLY 80 H 0.07 0.25 -0.56 -0.55 8.43 7.64 1zipA1 GLY 80 HA2 -0.21 -0.04 0.15 -0.51 4.01 3.40 1zipA1 GLY 80 HA3 -0.15 0.34 0.90 -0.51 4.01 4.59 1zipA1 PHE 81 H -0.54 0.61 0.45 -0.55 8.34 8.31 1zipA1 PHE 81 HA 0.00 0.11 0.54 -0.75 4.62 4.52 1zipA1 PHE 81 HB2 0.00 -0.11 -0.02 -0.04 3.15 2.99 1zipA1 PHE 81 HB3 -0.00 0.19 -0.02 -0.04 3.06 3.18 1zipA1 PHE 81 HD2 -0.01 0.09 -0.34 -0.04 7.28 6.98 1zipA1 PHE 81 HE2 -0.01 0.03 -0.12 -0.04 7.38 7.24 1zipA1 PHE 81 HZ -0.01 -0.02 -0.15 -0.04 7.32 7.09 1zipA1 LEU 82 H 0.21 0.61 0.24 -0.55 8.37 8.89 1zipA1 LEU 82 HA 0.07 0.21 0.97 -0.75 4.35 4.85 1zipA1 LEU 82 HB2 0.01 0.06 -0.12 -0.04 1.64 1.55 1zipA1 LEU 82 HB3 0.09 0.00 0.16 -0.04 1.64 1.85 1zipA1 LEU 82 HG 0.06 -0.10 -0.30 -0.04 1.64 1.26 1zipA1 LEU 82 HD13 0.02 0.03 -0.17 -0.04 0.93 0.76 1zipA1 LEU 82 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.71 1zipA1 LEU 83 H 0.21 0.78 0.36 -0.55 8.37 9.17 1zipA1 LEU 83 HA 0.14 0.15 0.89 -0.75 4.35 4.78 1zipA1 LEU 83 HB2 0.21 0.06 0.32 -0.04 1.64 2.19 1zipA1 LEU 83 HB3 0.21 0.04 0.09 -0.04 1.64 1.94 1zipA1 LEU 83 HG 0.26 0.04 -0.08 -0.04 1.64 1.81 1zipA1 LEU 83 HD13 0.23 0.00 -0.10 -0.04 0.93 1.02 1zipA1 LEU 83 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.74 1zipA1 ASP 84 H 0.13 0.80 0.41 -0.55 8.40 9.19 1zipA1 ASP 84 HA 0.13 0.16 0.96 -0.75 4.63 5.12 1zipA1 ASP 84 HB2 0.25 0.08 -0.17 -0.04 2.71 2.83 1zipA1 ASP 84 HB3 0.27 0.03 0.01 -0.04 2.70 2.97 1zipA1 GLY 85 H 0.11 0.58 0.23 -0.55 8.43 8.80 1zipA1 GLY 85 HA2 0.09 0.06 0.37 -0.51 4.01 4.02 1zipA1 GLY 85 HA3 0.11 -0.02 0.68 -0.51 4.01 4.27 1zipA1 PHE 86 H 0.19 0.29 -0.31 -0.55 8.34 7.96 1zipA1 PHE 86 HA 0.03 -0.03 0.39 -0.75 4.62 4.26 1zipA1 PHE 86 HB2 -0.01 -0.04 -0.13 -0.04 3.15 2.94 1zipA1 PHE 86 HB3 0.00 0.04 -0.06 -0.04 3.06 3.01 1zipA1 PHE 86 HD2 0.02 0.03 -0.21 -0.04 7.28 7.08 1zipA1 PHE 86 HE2 0.01 0.00 -0.14 -0.04 7.38 7.21 1zipA1 PHE 86 HZ -0.00 0.02 -0.02 -0.04 7.32 7.28 1zipA1 PRO 87 HA -1.18 0.01 0.27 -0.51 4.44 3.03 1zipA1 PRO 87 HB2 -0.39 -0.04 -0.09 -0.04 2.28 1.73 1zipA1 PRO 87 HB3 -0.72 0.12 -0.30 -0.04 2.02 1.07 1zipA1 PRO 87 HG2 0.04 0.03 -0.07 -0.04 2.03 1.98 1zipA1 PRO 87 HG3 0.10 0.07 -0.02 -0.04 2.03 2.14 1zipA1 PRO 87 HD2 0.06 0.15 0.34 -0.04 3.68 4.18 1zipA1 PRO 87 HD3 0.08 0.15 0.01 -0.04 3.65 3.85 1zipA1 ARG 88 H -0.29 0.01 0.12 -0.55 8.46 7.74 1zipA1 ARG 88 HA -0.07 0.24 0.46 -0.75 4.34 4.22 1zipA1 ARG 88 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.02 1zipA1 ARG 88 HB3 -0.00 0.13 -0.14 -0.04 1.80 1.74 1zipA1 ARG 88 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 1zipA1 ARG 88 HG3 -0.01 -0.04 -0.05 -0.04 1.67 1.53 1zipA1 ARG 88 HD2 0.05 -0.04 0.01 -0.04 3.22 3.21 1zipA1 ARG 88 HD3 0.03 -0.01 0.05 -0.04 3.22 3.25 1zipA1 THR 89 H -0.21 0.07 0.17 -0.55 8.28 7.75 1zipA1 THR 89 HA -0.10 0.50 0.73 -0.75 4.39 4.77 1zipA1 THR 89 HB -0.09 0.02 0.18 -0.04 4.32 4.39 1zipA1 THR 89 HG23 -0.05 0.03 -0.15 -0.04 1.22 1.01 1zipA1 VAL 90 H -0.14 0.31 0.18 -0.55 8.24 8.04 1zipA1 VAL 90 HA -0.45 0.13 0.42 -0.75 4.13 3.48 1zipA1 VAL 90 HB -0.12 -0.02 0.13 -0.04 2.12 2.07 1zipA1 VAL 90 HG13 -0.19 0.02 -0.08 -0.04 0.97 0.68 1zipA1 VAL 90 HG23 -0.15 0.05 0.01 -0.04 0.95 0.82 1zipA1 ALA 91 H -0.12 0.11 -0.08 -0.55 8.40 7.76 1zipA1 ALA 91 HA -0.08 0.15 0.42 -0.75 4.34 4.07 1zipA1 ALA 91 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1zipA1 GLN 92 H -0.16 0.04 -0.32 -0.55 8.47 7.48 1zipA1 GLN 92 HA -0.05 0.11 0.49 -0.75 4.36 4.16 1zipA1 GLN 92 HB2 -0.37 -0.09 0.18 -0.04 2.15 1.83 1zipA1 GLN 92 HB3 -0.98 0.05 0.05 -0.04 2.02 1.10 1zipA1 GLN 92 HG2 0.07 0.09 0.02 -0.04 2.40 2.54 1zipA1 GLN 92 HG3 -0.07 -0.07 0.01 -0.04 2.39 2.21 1zipA1 GLN 92 HE21 0.06 0.11 -0.05 -0.04 6.97 7.04 1zipA1 GLN 92 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 1zipA1 ALA 93 H -0.31 0.37 -0.18 -0.55 8.40 7.73 1zipA1 ALA 93 HA -0.09 0.08 0.44 -0.75 4.34 4.01 1zipA1 ALA 93 HB3 -0.68 0.04 0.06 -0.04 1.41 0.79 1zipA1 GLU 94 H -0.22 0.51 -0.05 -0.55 8.60 8.30 1zipA1 GLU 94 HA 0.13 0.08 0.45 -0.75 4.29 4.21 1zipA1 GLU 94 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 1zipA1 GLU 94 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 1zipA1 GLU 94 HG2 0.13 -0.00 0.02 -0.04 2.34 2.45 1zipA1 GLU 94 HG3 -0.15 0.24 0.08 -0.04 2.34 2.47 1zipA1 ALA 95 H -0.00 0.39 -0.26 -0.55 8.40 7.98 1zipA1 ALA 95 HA 0.06 0.03 0.35 -0.75 4.34 4.02 1zipA1 ALA 95 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1zipA1 LEU 96 H 0.10 0.43 -0.24 -0.55 8.37 8.12 1zipA1 LEU 96 HA 0.18 0.01 0.38 -0.75 4.35 4.17 1zipA1 LEU 96 HB2 0.30 -0.02 0.08 -0.04 1.64 1.96 1zipA1 LEU 96 HB3 0.19 0.11 0.12 -0.04 1.64 2.02 1zipA1 LEU 96 HG 0.22 0.03 -0.26 -0.04 1.64 1.59 1zipA1 LEU 96 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.02 1zipA1 LEU 96 HD23 0.27 -0.01 -0.11 -0.04 0.89 1.00 1zipA1 GLU 97 H 0.16 0.43 -0.27 -0.55 8.60 8.37 1zipA1 GLU 97 HA 0.18 0.04 0.38 -0.75 4.29 4.13 1zipA1 GLU 97 HB2 0.15 0.18 0.20 -0.04 2.09 2.58 1zipA1 GLU 97 HB3 0.14 -0.01 0.01 -0.04 1.99 2.09 1zipA1 GLU 97 HG2 0.31 0.13 0.06 -0.04 2.34 2.81 1zipA1 GLU 97 HG3 0.24 -0.04 0.02 -0.04 2.34 2.52 1zipA1 THR 98 H 0.09 0.33 -0.11 -0.55 8.28 8.05 1zipA1 THR 98 HA 0.06 0.08 0.49 -0.75 4.39 4.27 1zipA1 THR 98 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 1zipA1 THR 98 HG23 0.06 0.04 0.05 -0.04 1.22 1.33 1zipA1 MET 99 H 0.07 0.50 -0.16 -0.55 8.47 8.34 1zipA1 MET 99 HA 0.02 -0.00 0.37 -0.75 4.52 4.15 1zipA1 MET 99 HB2 0.06 0.16 0.11 -0.04 2.15 2.44 1zipA1 MET 99 HB3 0.05 0.08 0.05 -0.04 2.03 2.17 1zipA1 MET 99 HG2 -0.03 0.07 -0.10 -0.04 2.63 2.53 1zipA1 MET 99 HG3 -0.01 -0.06 -0.01 -0.04 2.56 2.45 1zipA1 MET 99 HE3 0.07 -0.02 -0.17 -0.04 2.10 1.94 1zipA1 LEU 100 H 0.08 0.57 -0.20 -0.55 8.37 8.27 1zipA1 LEU 100 HA 0.05 0.07 0.41 -0.75 4.35 4.13 1zipA1 LEU 100 HB2 0.11 0.10 0.06 -0.04 1.64 1.87 1zipA1 LEU 100 HB3 0.11 0.02 -0.28 -0.04 1.64 1.45 1zipA1 LEU 100 HG 0.12 0.06 -0.04 -0.04 1.64 1.74 1zipA1 LEU 100 HD13 0.19 -0.04 -0.23 -0.04 0.93 0.81 1zipA1 LEU 100 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.84 1zipA1 ALA 101 H 0.07 0.39 -0.10 -0.55 8.40 8.20 1zipA1 ALA 101 HA 0.04 0.10 0.47 -0.75 4.34 4.20 1zipA1 ALA 101 HB3 0.05 0.01 0.14 -0.04 1.41 1.56 1zipA1 ASP 102 H 0.03 0.55 -0.22 -0.55 8.40 8.22 1zipA1 ASP 102 HA 0.02 -0.02 0.36 -0.75 4.63 4.23 1zipA1 ASP 102 HB2 0.01 0.17 0.08 -0.04 2.71 2.94 1zipA1 ASP 102 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 1zipA1 ILE 103 H 0.03 0.34 -0.57 -0.55 8.25 7.50 1zipA1 ILE 103 HA 0.01 0.16 0.95 -0.75 4.18 4.55 1zipA1 ILE 103 HB 0.02 -0.01 0.14 -0.04 1.89 2.00 1zipA1 ILE 103 HG12 0.02 0.09 0.10 -0.04 1.49 1.67 1zipA1 ILE 103 HG13 0.05 0.00 -0.14 -0.04 1.21 1.08 1zipA1 ILE 103 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1zipA1 ILE 103 HD13 -0.00 -0.03 -0.08 -0.04 0.88 0.72 1zipA1 GLY 104 H 0.03 0.48 -0.19 -0.55 8.43 8.19 1zipA1 GLY 104 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1zipA1 GLY 104 HA3 0.02 -0.00 0.44 -0.51 4.01 3.96 1zipA1 ARG 105 H 0.05 0.61 0.00 -0.55 8.46 8.56 1zipA1 ARG 105 HA 0.02 0.19 0.90 -0.75 4.34 4.69 1zipA1 ARG 105 HB2 0.12 -0.05 -0.07 -0.04 1.90 1.85 1zipA1 ARG 105 HB3 0.08 -0.03 -0.00 -0.04 1.80 1.81 1zipA1 ARG 105 HG2 0.05 0.03 -0.09 -0.04 1.67 1.62 1zipA1 ARG 105 HG3 0.05 0.07 -0.67 -0.04 1.67 1.09 1zipA1 ARG 105 HD2 0.09 0.06 -0.09 -0.04 3.22 3.24 1zipA1 ARG 105 HD3 0.15 -0.09 -0.11 -0.04 3.22 3.13 1zipA1 LYS 106 H -0.03 0.34 0.15 -0.55 8.42 8.33 1zipA1 LYS 106 HA 0.02 0.06 0.62 -0.75 4.32 4.28 1zipA1 LYS 106 HB2 -0.04 0.00 -0.01 -0.04 1.87 1.78 1zipA1 LYS 106 HB3 -0.07 0.12 -0.03 -0.04 1.79 1.78 1zipA1 LYS 106 HG2 0.05 0.14 -0.08 -0.04 1.46 1.52 1zipA1 LYS 106 HG3 0.02 -0.01 -0.14 -0.04 1.46 1.29 1zipA1 LYS 106 HD2 0.15 -0.05 0.05 -0.04 1.69 1.80 1zipA1 LYS 106 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.67 1zipA1 LYS 106 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 1zipA1 LYS 106 HE3 0.04 0.11 -0.02 -0.04 2.99 3.07 1zipA1 LEU 107 H -0.18 0.06 0.06 -0.55 8.37 7.77 1zipA1 LEU 107 HA -0.22 0.09 0.50 -0.75 4.35 3.96 1zipA1 LEU 107 HB2 -0.69 -0.04 -0.03 -0.04 1.64 0.85 1zipA1 LEU 107 HB3 -0.38 0.04 -0.21 -0.04 1.64 1.05 1zipA1 LEU 107 HG 0.05 -0.02 -0.10 -0.04 1.64 1.53 1zipA1 LEU 107 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.86 1zipA1 LEU 107 HD23 0.03 0.01 -0.22 -0.04 0.89 0.67 1zipA1 ASP 108 H -0.32 0.60 0.36 -0.55 8.40 8.50 1zipA1 ASP 108 HA -0.41 0.14 0.72 -0.75 4.63 4.34 1zipA1 ASP 108 HB2 -0.37 0.01 0.24 -0.04 2.71 2.55 1zipA1 ASP 108 HB3 -0.65 0.00 0.08 -0.04 2.70 2.09 1zipA1 TYR 109 H -0.20 0.22 0.27 -0.55 8.29 8.03 1zipA1 TYR 109 HA -0.05 0.41 1.07 -0.75 4.56 5.23 1zipA1 TYR 109 HB2 -0.09 -0.11 -0.03 -0.04 3.06 2.79 1zipA1 TYR 109 HB3 -0.04 0.00 -0.11 -0.04 2.98 2.79 1zipA1 TYR 109 HD2 -0.05 0.06 -0.06 -0.04 7.15 7.07 1zipA1 TYR 109 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.70 1zipA1 VAL 110 H 0.11 0.78 0.09 -0.55 8.24 8.67 1zipA1 VAL 110 HA -0.08 0.11 0.87 -0.75 4.13 4.28 1zipA1 VAL 110 HB -0.14 -0.03 -0.07 -0.04 2.12 1.83 1zipA1 VAL 110 HG13 -0.17 -0.02 -0.22 -0.04 0.97 0.51 1zipA1 VAL 110 HG23 -0.80 0.00 -0.17 -0.04 0.95 -0.06 1zipA1 ILE 111 H 0.01 0.71 0.22 -0.55 8.25 8.65 1zipA1 ILE 111 HA 0.01 0.24 0.83 -0.75 4.18 4.51 1zipA1 ILE 111 HB 0.02 -0.03 0.22 -0.04 1.89 2.05 1zipA1 ILE 111 HG12 -0.06 0.05 -0.09 -0.04 1.49 1.35 1zipA1 ILE 111 HG13 0.03 -0.04 -0.20 -0.04 1.21 0.96 1zipA1 ILE 111 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.66 1zipA1 ILE 111 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 1zipA1 HIS 112 H 0.11 0.78 0.33 -0.55 8.41 9.08 1zipA1 HIS 112 HA 0.02 0.23 0.77 -0.75 4.63 4.89 1zipA1 HIS 112 HB2 0.04 -0.01 -0.06 -0.04 3.26 3.18 1zipA1 HIS 112 HB3 0.02 0.07 0.16 -0.04 3.20 3.40 1zipA1 HIS 112 HD2 0.03 0.13 -0.21 -0.04 6.97 6.87 1zipA1 HIS 112 HE1 0.02 -0.02 -0.07 -0.04 7.75 7.64 1zipA1 ILE 113 H 0.04 0.60 0.28 -0.55 8.25 8.63 1zipA1 ILE 113 HA -0.12 0.15 0.79 -0.75 4.18 4.24 1zipA1 ILE 113 HB -0.00 -0.10 0.08 -0.04 1.89 1.82 1zipA1 ILE 113 HG12 -0.02 0.03 -0.16 -0.04 1.49 1.30 1zipA1 ILE 113 HG13 0.01 0.05 -0.18 -0.04 1.21 1.05 1zipA1 ILE 113 HG23 -0.04 0.00 -0.18 -0.04 0.93 0.67 1zipA1 ILE 113 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 1zipA1 ASP 114 H -0.25 0.67 0.34 -0.55 8.40 8.61 1zipA1 ASP 114 HA -0.18 0.07 0.78 -0.75 4.63 4.55 1zipA1 ASP 114 HB2 -0.55 0.05 0.01 -0.04 2.71 2.18 1zipA1 ASP 114 HB3 -0.17 0.00 0.15 -0.04 2.70 2.64 1zipA1 VAL 115 H -0.02 0.30 0.21 -0.55 8.24 8.19 1zipA1 VAL 115 HA -0.04 0.08 0.76 -0.75 4.13 4.18 1zipA1 VAL 115 HB -0.01 -0.01 -0.05 -0.04 2.12 2.01 1zipA1 VAL 115 HG13 -0.02 0.06 -0.15 -0.04 0.97 0.81 1zipA1 VAL 115 HG23 -0.04 0.01 -0.37 -0.04 0.95 0.51 1zipA1 ARG 116 H -0.01 0.15 0.12 -0.55 8.46 8.16 1zipA1 ARG 116 HA 0.01 0.12 0.54 -0.75 4.34 4.26 1zipA1 ARG 116 HB2 0.00 0.03 0.15 -0.04 1.90 2.04 1zipA1 ARG 116 HB3 0.01 -0.13 0.00 -0.04 1.80 1.64 1zipA1 ARG 116 HG2 0.01 0.03 0.08 -0.04 1.67 1.75 1zipA1 ARG 116 HG3 0.00 0.03 0.05 -0.04 1.67 1.71 1zipA1 ARG 116 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1zipA1 ARG 116 HD3 0.01 0.07 0.02 -0.04 3.22 3.28 1zipA1 GLN 117 H 0.02 0.20 0.20 -0.55 8.47 8.35 1zipA1 GLN 117 HA 0.03 0.13 0.32 -0.75 4.36 4.08 1zipA1 GLN 117 HB2 0.02 -0.01 0.14 -0.04 2.15 2.26 1zipA1 GLN 117 HB3 0.03 0.06 0.04 -0.04 2.02 2.10 1zipA1 GLN 117 HG2 0.03 0.04 0.07 -0.04 2.40 2.50 1zipA1 GLN 117 HG3 0.03 -0.01 0.14 -0.04 2.39 2.50 1zipA1 GLN 117 HE21 0.02 0.04 0.02 -0.04 6.97 7.02 1zipA1 GLN 117 HE22 0.03 -0.01 0.05 -0.04 7.69 7.72 1zipA1 ASP 118 H 0.03 0.10 -0.09 -0.55 8.40 7.89 1zipA1 ASP 118 HA 0.04 0.11 0.43 -0.75 4.63 4.45 1zipA1 ASP 118 HB2 0.03 -0.05 0.06 -0.04 2.71 2.71 1zipA1 ASP 118 HB3 0.04 0.07 -0.03 -0.04 2.70 2.73 1zipA1 VAL 119 H 0.03 0.10 -0.35 -0.55 8.24 7.47 1zipA1 VAL 119 HA 0.08 0.09 0.48 -0.75 4.13 4.04 1zipA1 VAL 119 HB 0.00 0.09 0.07 -0.04 2.12 2.24 1zipA1 VAL 119 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.82 1zipA1 VAL 119 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 1zipA1 LEU 120 H 0.04 0.38 -0.18 -0.55 8.37 8.06 1zipA1 LEU 120 HA 0.05 0.05 0.26 -0.75 4.35 3.96 1zipA1 LEU 120 HB2 0.04 0.06 0.11 -0.04 1.64 1.80 1zipA1 LEU 120 HB3 0.05 0.15 -0.02 -0.04 1.64 1.78 1zipA1 LEU 120 HG 0.02 0.10 -0.27 -0.04 1.64 1.46 1zipA1 LEU 120 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1zipA1 LEU 120 HD23 0.03 0.03 -0.33 -0.04 0.89 0.57 1zipA1 MET 121 H 0.06 0.48 -0.27 -0.55 8.47 8.18 1zipA1 MET 121 HA 0.05 0.01 0.33 -0.75 4.52 4.16 1zipA1 MET 121 HB2 0.04 0.00 0.10 -0.04 2.15 2.25 1zipA1 MET 121 HB3 0.05 0.21 0.16 -0.04 2.03 2.41 1zipA1 MET 121 HG2 0.03 -0.01 -0.01 -0.04 2.63 2.61 1zipA1 MET 121 HG3 0.04 -0.00 -0.23 -0.04 2.56 2.33 1zipA1 MET 121 HE3 0.03 0.01 -0.02 -0.04 2.10 2.07 1zipA1 GLU 122 H 0.10 0.34 -0.23 -0.55 8.60 8.26 1zipA1 GLU 122 HA 0.10 0.01 0.40 -0.75 4.29 4.04 1zipA1 GLU 122 HB2 0.23 0.12 0.14 -0.04 2.09 2.54 1zipA1 GLU 122 HB3 0.13 -0.06 0.02 -0.04 1.99 2.04 1zipA1 GLU 122 HG2 0.08 0.15 0.10 -0.04 2.34 2.63 1zipA1 GLU 122 HG3 0.10 -0.02 0.02 -0.04 2.34 2.40 1zipA1 ARG 123 H 0.19 0.60 -0.08 -0.55 8.46 8.61 1zipA1 ARG 123 HA 0.38 -0.06 0.34 -0.75 4.34 4.25 1zipA1 ARG 123 HB2 0.11 0.15 0.20 -0.04 1.90 2.32 1zipA1 ARG 123 HB3 0.12 -0.05 0.06 -0.04 1.80 1.89 1zipA1 ARG 123 HG2 0.08 0.09 -0.03 -0.04 1.67 1.76 1zipA1 ARG 123 HG3 0.02 -0.01 -0.12 -0.04 1.67 1.51 1zipA1 ARG 123 HD2 -0.02 0.03 -0.00 -0.04 3.22 3.19 1zipA1 ARG 123 HD3 -0.07 -0.09 0.00 -0.04 3.22 3.02 1zipA1 LEU 124 H 0.12 0.52 -0.24 -0.55 8.37 8.23 1zipA1 LEU 124 HA 0.08 0.04 0.66 -0.75 4.35 4.38 1zipA1 LEU 124 HB2 0.06 0.10 0.10 -0.04 1.64 1.85 1zipA1 LEU 124 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.61 1zipA1 LEU 124 HG 0.07 0.10 -0.06 -0.04 1.64 1.71 1zipA1 LEU 124 HD13 0.05 -0.03 -0.20 -0.04 0.93 0.70 1zipA1 LEU 124 HD23 0.06 -0.05 -0.09 -0.04 0.89 0.76 1zipA1 THR 125 H 0.06 0.54 0.12 -0.55 8.28 8.46 1zipA1 THR 125 HA -0.01 0.35 0.54 -0.75 4.39 4.52 1zipA1 THR 125 HB -0.01 -0.08 0.14 -0.04 4.32 4.33 1zipA1 THR 125 HG23 0.02 0.03 0.03 -0.04 1.22 1.26 1zipA1 GLY 126 H -0.02 0.39 -0.30 -0.55 8.43 7.96 1zipA1 GLY 126 HA2 -0.20 0.13 0.64 -0.51 4.01 4.07 1zipA1 GLY 126 HA3 -0.42 -0.10 0.30 -0.51 4.01 3.29 1zipA1 ARG 127 H -0.15 0.33 -0.31 -0.55 8.46 7.78 1zipA1 ARG 127 HA -0.21 0.12 0.71 -0.75 4.34 4.21 1zipA1 ARG 127 HB2 0.04 0.07 0.22 -0.04 1.90 2.19 1zipA1 ARG 127 HB3 -0.04 0.14 0.23 -0.04 1.80 2.10 1zipA1 ARG 127 HG2 -0.08 -0.12 -0.27 -0.04 1.67 1.17 1zipA1 ARG 127 HG3 -0.04 0.10 0.04 -0.04 1.67 1.74 1zipA1 ARG 127 HD2 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1zipA1 ARG 127 HD3 0.03 -0.01 0.01 -0.04 3.22 3.22 1zipA1 ARG 128 H -0.07 0.50 0.24 -0.55 8.46 8.57 1zipA1 ARG 128 HA -0.15 0.27 0.73 -0.75 4.34 4.44 1zipA1 ARG 128 HB2 -0.04 -0.09 -0.06 -0.04 1.90 1.67 1zipA1 ARG 128 HB3 -0.07 -0.05 -0.11 -0.04 1.80 1.53 1zipA1 ARG 128 HG2 -0.12 0.07 -0.42 -0.04 1.67 1.16 1zipA1 ARG 128 HG3 -0.08 -0.07 -0.15 -0.04 1.67 1.33 1zipA1 ARG 128 HD2 -0.06 -0.10 -0.34 -0.04 3.22 2.68 1zipA1 ARG 128 HD3 -0.10 0.21 -0.10 -0.04 3.22 3.19 1zipA1 ILE 129 H -0.33 0.68 0.32 -0.55 8.25 8.37 1zipA1 ILE 129 HA -0.01 0.29 1.00 -0.75 4.18 4.70 1zipA1 ILE 129 HB -0.54 -0.02 -0.01 -0.04 1.89 1.28 1zipA1 ILE 129 HG12 -0.07 0.05 -0.12 -0.04 1.49 1.31 1zipA1 ILE 129 HG13 -0.14 -0.11 -0.55 -0.04 1.21 0.37 1zipA1 ILE 129 HG23 -0.00 0.06 -0.19 -0.04 0.93 0.75 1zipA1 ILE 129 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.61 1zipA1 CYS 130 H 0.10 0.62 0.11 -0.55 8.50 8.78 1zipA1 CYS 130 HA 0.13 0.22 0.54 -0.75 4.58 4.72 1zipA1 CYS 130 HB2 0.20 0.09 0.05 -0.04 2.97 3.28 1zipA1 CYS 130 HB3 0.12 -0.24 0.18 -0.04 2.97 2.98 1zipA1 ARG 131 H 0.20 0.86 0.33 -0.55 8.46 9.30 1zipA1 ARG 131 HA 0.28 0.10 0.36 -0.75 4.34 4.32 1zipA1 ARG 131 HB2 0.10 0.11 0.11 -0.04 1.90 2.17 1zipA1 ARG 131 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 1zipA1 ARG 131 HG2 -0.09 0.02 0.09 -0.04 1.67 1.66 1zipA1 ARG 131 HG3 -0.47 -0.01 0.01 -0.04 1.67 1.16 1zipA1 ARG 131 HD2 -0.08 -0.01 -0.01 -0.04 3.22 3.08 1zipA1 ARG 131 HD3 -0.18 0.01 -0.00 -0.04 3.22 3.01 1zipA1 ASN 132 H 0.08 -0.09 -0.21 -0.55 8.53 7.77 1zipA1 ASN 132 HA 0.04 0.26 0.55 -0.75 4.76 4.86 1zipA1 ASN 132 HB2 0.05 -0.20 0.08 -0.04 2.88 2.77 1zipA1 ASN 132 HB3 0.03 0.11 -0.06 -0.04 2.79 2.83 1zipA1 ASN 132 HD21 0.02 0.07 -0.00 -0.04 7.03 7.07 1zipA1 ASN 132 HD22 0.03 0.05 -0.05 -0.04 7.74 7.73 1zipA1 CYS 133 H 0.07 -0.13 -0.03 -0.55 8.50 7.87 1zipA1 CYS 133 HA 0.04 0.38 0.99 -0.75 4.58 5.23 1zipA1 CYS 133 HB2 0.04 0.11 0.10 -0.04 2.97 3.18 1zipA1 CYS 133 HB3 0.04 0.02 -0.09 -0.04 2.97 2.90 1zipA1 GLY 134 H 0.08 0.26 -0.06 -0.55 8.43 8.16 1zipA1 GLY 134 HA2 0.07 0.12 0.29 -0.51 4.01 3.97 1zipA1 GLY 134 HA3 0.04 0.15 0.46 -0.51 4.01 4.15 1zipA1 ALA 135 H 0.06 -0.10 -0.29 -0.55 8.40 7.53 1zipA1 ALA 135 HA -0.05 0.13 0.46 -0.75 4.34 4.12 1zipA1 ALA 135 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1zipA1 THR 136 H -0.18 0.15 0.22 -0.55 8.28 7.92 1zipA1 THR 136 HA -0.08 0.21 1.06 -0.75 4.39 4.82 1zipA1 THR 136 HB -0.08 -0.05 0.12 -0.04 4.32 4.27 1zipA1 THR 136 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.09 1zipA1 TYR 137 H -0.01 0.73 0.44 -0.55 8.29 8.90 1zipA1 TYR 137 HA -0.58 0.23 0.82 -0.75 4.56 4.27 1zipA1 TYR 137 HB2 -0.14 -0.05 -0.02 -0.04 3.06 2.81 1zipA1 TYR 137 HB3 -0.22 0.08 0.09 -0.04 2.98 2.89 1zipA1 TYR 137 HD2 -0.13 0.16 -0.26 -0.04 7.15 6.87 1zipA1 TYR 137 HE2 0.05 -0.05 -0.09 -0.04 6.85 6.72 1zipA1 HIS 138 H -0.03 0.82 0.03 -0.55 8.41 8.69 1zipA1 HIS 138 HA -0.00 0.29 0.69 -0.75 4.63 4.85 1zipA1 HIS 138 HB2 0.07 0.10 -0.19 -0.04 3.26 3.21 1zipA1 HIS 138 HB3 0.13 -0.20 0.03 -0.04 3.20 3.12 1zipA1 HIS 138 HD2 0.14 0.12 0.05 -0.04 6.97 7.24 1zipA1 HIS 138 HE1 -0.34 0.04 -0.03 -0.04 7.75 7.38 1zipA1 LEU 139 H -0.32 0.74 0.17 -0.55 8.37 8.42 1zipA1 LEU 139 HA -0.03 0.05 0.38 -0.75 4.35 4.00 1zipA1 LEU 139 HB2 -0.18 0.06 0.17 -0.04 1.64 1.65 1zipA1 LEU 139 HB3 -0.08 0.01 -0.02 -0.04 1.64 1.51 1zipA1 LEU 139 HG -0.07 -0.01 0.03 -0.04 1.64 1.56 1zipA1 LEU 139 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.75 1zipA1 LEU 139 HD23 -0.11 0.04 -0.02 -0.04 0.89 0.76 1zipA1 ILE 140 H 0.33 -0.03 -0.31 -0.55 8.25 7.70 1zipA1 ILE 140 HA -0.10 0.23 0.79 -0.75 4.18 4.35 1zipA1 ILE 140 HB -0.87 -0.08 0.06 -0.04 1.89 0.96 1zipA1 ILE 140 HG12 -0.07 -0.07 -0.06 -0.04 1.49 1.25 1zipA1 ILE 140 HG13 -0.18 0.00 -0.03 -0.04 1.21 0.97 1zipA1 ILE 140 HG23 -0.50 0.01 -0.12 -0.04 0.93 0.28 1zipA1 ILE 140 HD13 -0.09 0.04 -0.09 -0.04 0.88 0.69 1zipA1 PHE 141 H -0.21 -0.03 -0.06 -0.55 8.34 7.49 1zipA1 PHE 141 HA 0.02 0.20 0.56 -0.75 4.62 4.64 1zipA1 PHE 141 HB2 -0.23 -0.00 -0.00 -0.04 3.15 2.87 1zipA1 PHE 141 HB3 -0.07 0.00 0.05 -0.04 3.06 3.00 1zipA1 PHE 141 HD2 -0.59 0.06 -0.07 -0.04 7.28 6.64 1zipA1 PHE 141 HE2 -0.13 0.01 -0.13 -0.04 7.38 7.09 1zipA1 PHE 141 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 1zipA1 HIS 142 H 0.27 0.31 -0.19 -0.55 8.41 8.25 1zipA1 HIS 142 HA 0.12 0.14 0.51 -0.75 4.63 4.64 1zipA1 HIS 142 HB2 0.10 0.10 0.02 -0.04 3.26 3.44 1zipA1 HIS 142 HB3 0.15 -0.14 -0.13 -0.04 3.20 3.04 1zipA1 HIS 142 HD2 -0.00 -0.06 -0.01 -0.04 6.97 6.85 1zipA1 HIS 142 HE1 0.12 -0.05 -0.05 -0.04 7.75 7.73 1zipA1 PRO 143 HA 0.05 -0.03 0.39 -0.51 4.44 4.34 1zipA1 PRO 143 HB2 0.02 0.12 0.01 -0.04 2.28 2.39 1zipA1 PRO 143 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 1zipA1 PRO 143 HG2 0.09 0.02 -0.06 -0.04 2.03 2.04 1zipA1 PRO 143 HG3 0.06 0.06 -0.02 -0.04 2.03 2.09 1zipA1 PRO 143 HD2 0.18 0.06 0.01 -0.04 3.68 3.88 1zipA1 PRO 143 HD3 0.13 0.16 -0.24 -0.04 3.65 3.66 1zipA1 PRO 144 HA -0.03 0.03 0.57 -0.51 4.44 4.50 1zipA1 PRO 144 HB2 -0.29 0.24 0.09 -0.04 2.28 2.27 1zipA1 PRO 144 HB3 -0.95 -0.09 0.07 -0.04 2.02 1.00 1zipA1 PRO 144 HG2 -0.14 0.04 -0.26 -0.04 2.03 1.63 1zipA1 PRO 144 HG3 -0.26 -0.12 -0.01 -0.04 2.03 1.60 1zipA1 PRO 144 HD2 -0.08 0.10 0.11 -0.04 3.68 3.77 1zipA1 PRO 144 HD3 -0.18 0.06 0.04 -0.04 3.65 3.52 1zipA1 ALA 145 H -0.00 0.05 0.12 -0.55 8.40 8.02 1zipA1 ALA 145 HA 0.02 0.09 0.37 -0.75 4.34 4.07 1zipA1 ALA 145 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 1zipA1 LYS 146 H -0.06 0.09 -0.14 -0.55 8.42 7.76 1zipA1 LYS 146 HA -0.03 0.23 0.79 -0.75 4.32 4.56 1zipA1 LYS 146 HB2 -0.04 -0.07 -0.01 -0.04 1.87 1.71 1zipA1 LYS 146 HB3 -0.03 0.08 -0.08 -0.04 1.79 1.72 1zipA1 LYS 146 HG2 -0.01 -0.04 -0.28 -0.04 1.46 1.09 1zipA1 LYS 146 HG3 -0.01 -0.02 -0.07 -0.04 1.46 1.32 1zipA1 LYS 146 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 1zipA1 LYS 146 HD3 -0.02 0.09 0.12 -0.04 1.68 1.83 1zipA1 LYS 146 HE2 -0.01 0.07 0.01 -0.04 2.99 3.02 1zipA1 LYS 146 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1zipA1 PRO 147 HA -0.07 -0.02 0.39 -0.51 4.44 4.23 1zipA1 PRO 147 HB2 -0.03 0.02 0.07 -0.04 2.28 2.29 1zipA1 PRO 147 HB3 -0.04 0.02 0.06 -0.04 2.02 2.02 1zipA1 PRO 147 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 1zipA1 PRO 147 HG3 -0.03 0.08 0.05 -0.04 2.03 2.10 1zipA1 PRO 147 HD2 -0.03 0.08 0.16 -0.04 3.68 3.86 1zipA1 PRO 147 HD3 -0.03 0.25 0.19 -0.04 3.65 4.02 1zipA1 GLY 148 H -0.09 0.11 0.15 -0.55 8.43 8.05 1zipA1 GLY 148 HA2 -0.06 -0.03 0.32 -0.51 4.01 3.72 1zipA1 GLY 148 HA3 -0.04 0.09 0.39 -0.51 4.01 3.93 1zipA1 VAL 149 H -0.12 0.41 -0.36 -0.55 8.24 7.62 1zipA1 VAL 149 HA -0.05 0.30 0.88 -0.75 4.13 4.51 1zipA1 VAL 149 HB -0.07 -0.02 -0.10 -0.04 2.12 1.89 1zipA1 VAL 149 HG13 -0.03 0.05 -0.16 -0.04 0.97 0.79 1zipA1 VAL 149 HG23 -0.03 0.08 -0.24 -0.04 0.95 0.72 1zipA1 CYS 150 H -0.04 0.66 0.01 -0.55 8.50 8.59 1zipA1 CYS 150 HA -0.24 0.09 0.47 -0.75 4.58 4.14 1zipA1 CYS 150 HB2 0.08 0.09 -0.03 -0.04 2.97 3.07 1zipA1 CYS 150 HB3 0.05 -0.20 0.14 -0.04 2.97 2.92 1zipA1 ASP 151 H 0.07 0.18 0.18 -0.55 8.40 8.28 1zipA1 ASP 151 HA 0.03 0.14 0.41 -0.75 4.63 4.45 1zipA1 ASP 151 HB2 0.24 -0.02 0.07 -0.04 2.71 2.96 1zipA1 ASP 151 HB3 0.11 0.09 0.04 -0.04 2.70 2.89 1zipA1 LYS 152 H 0.17 -0.06 -0.16 -0.55 8.42 7.81 1zipA1 LYS 152 HA 0.06 0.24 0.63 -0.75 4.32 4.50 1zipA1 LYS 152 HB2 0.10 -0.15 0.08 -0.04 1.87 1.85 1zipA1 LYS 152 HB3 0.05 0.09 -0.01 -0.04 1.79 1.89 1zipA1 LYS 152 HG2 0.05 0.04 0.00 -0.04 1.46 1.51 1zipA1 LYS 152 HG3 0.06 0.10 -0.01 -0.04 1.46 1.56 1zipA1 LYS 152 HD2 0.16 -0.00 -0.11 -0.04 1.69 1.70 1zipA1 LYS 152 HD3 0.23 -0.16 0.05 -0.04 1.68 1.76 1zipA1 LYS 152 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1zipA1 LYS 152 HE3 0.04 0.07 -0.01 -0.04 2.99 3.05 1zipA1 CYS 153 H 0.07 -0.14 -0.08 -0.55 8.50 7.80 1zipA1 CYS 153 HA 0.03 0.37 0.97 -0.75 4.58 5.20 1zipA1 CYS 153 HB2 0.03 0.11 0.07 -0.04 2.97 3.14 1zipA1 CYS 153 HB3 0.04 0.04 -0.15 -0.04 2.97 2.86 1zipA1 GLY 154 H 0.03 0.26 -0.02 -0.55 8.43 8.15 1zipA1 GLY 154 HA2 0.00 0.14 0.31 -0.51 4.01 3.95 1zipA1 GLY 154 HA3 0.01 0.16 0.56 -0.51 4.01 4.23 1zipA1 GLY 155 H 0.03 -0.16 -0.28 -0.55 8.43 7.48 1zipA1 GLY 155 HA2 0.02 0.18 0.35 -0.51 4.01 4.06 1zipA1 GLY 155 HA3 0.04 -0.14 0.30 -0.51 4.01 3.70 1zipA1 GLU 156 H 0.03 0.10 0.20 -0.55 8.60 8.38 1zipA1 GLU 156 HA 0.02 0.33 0.68 -0.75 4.29 4.56 1zipA1 GLU 156 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 1zipA1 GLU 156 HB3 0.03 -0.12 0.16 -0.04 1.99 2.03 1zipA1 GLU 156 HG2 0.06 0.22 -0.17 -0.04 2.34 2.41 1zipA1 GLU 156 HG3 0.02 0.04 0.09 -0.04 2.34 2.45 1zipA1 LEU 157 H 0.01 0.51 0.21 -0.55 8.37 8.55 1zipA1 LEU 157 HA 0.09 0.17 0.73 -0.75 4.35 4.58 1zipA1 LEU 157 HB2 -0.04 -0.03 -0.04 -0.04 1.64 1.49 1zipA1 LEU 157 HB3 -0.04 -0.00 -0.16 -0.04 1.64 1.40 1zipA1 LEU 157 HG -0.13 0.03 -0.65 -0.04 1.64 0.86 1zipA1 LEU 157 HD13 -0.33 -0.01 -0.22 -0.04 0.93 0.33 1zipA1 LEU 157 HD23 0.01 -0.04 -0.43 -0.04 0.89 0.38 1zipA1 TYR 158 H -0.09 0.55 0.32 -0.55 8.29 8.53 1zipA1 TYR 158 HA -0.01 0.16 0.70 -0.75 4.56 4.65 1zipA1 TYR 158 HB2 -0.00 0.00 0.10 -0.04 3.06 3.12 1zipA1 TYR 158 HB3 -0.00 0.03 -0.23 -0.04 2.98 2.74 1zipA1 TYR 158 HD2 0.01 0.11 -0.17 -0.04 7.15 7.05 1zipA1 TYR 158 HE2 0.02 -0.04 -0.32 -0.04 6.85 6.47 1zipA1 GLN 159 H 0.11 0.19 0.15 -0.55 8.47 8.37 1zipA1 GLN 159 HA -0.16 0.20 0.91 -0.75 4.36 4.55 1zipA1 GLN 159 HB2 -0.03 0.01 0.06 -0.04 2.15 2.15 1zipA1 GLN 159 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 1zipA1 GLN 159 HG2 -0.01 0.16 -0.19 -0.04 2.40 2.32 1zipA1 GLN 159 HG3 -0.05 0.18 0.07 -0.04 2.39 2.55 1zipA1 GLN 159 HE21 -0.01 -0.19 0.06 -0.04 6.97 6.78 1zipA1 GLN 159 HE22 -0.03 0.20 0.07 -0.04 7.69 7.89 1zipA1 ARG 160 H -0.14 0.17 0.10 -0.55 8.46 8.04 1zipA1 ARG 160 HA 0.11 0.05 0.37 -0.75 4.34 4.11 1zipA1 ARG 160 HB2 -0.06 0.07 0.10 -0.04 1.90 1.97 1zipA1 ARG 160 HB3 0.01 -0.08 -0.04 -0.04 1.80 1.65 1zipA1 ARG 160 HG2 0.06 -0.07 0.03 -0.04 1.67 1.65 1zipA1 ARG 160 HG3 0.05 0.06 0.02 -0.04 1.67 1.75 1zipA1 ARG 160 HD2 0.04 0.02 -0.04 -0.04 3.22 3.20 1zipA1 ARG 160 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 1zipA1 ALA 161 H 0.11 0.13 0.16 -0.55 8.40 8.26 1zipA1 ALA 161 HA 0.06 0.13 0.45 -0.75 4.34 4.22 1zipA1 ALA 161 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1zipA1 ASP 162 H 0.04 0.03 -0.18 -0.55 8.40 7.75 1zipA1 ASP 162 HA 0.03 0.21 0.64 -0.75 4.63 4.75 1zipA1 ASP 162 HB2 0.03 0.03 0.11 -0.04 2.71 2.84 1zipA1 ASP 162 HB3 0.04 0.15 0.05 -0.04 2.70 2.89 1zipA1 ASP 163 H 0.02 0.43 -0.61 -0.55 8.40 7.70 1zipA1 ASP 163 HA 0.02 0.13 0.66 -0.75 4.63 4.69 1zipA1 ASP 163 HB2 -0.01 0.11 0.02 -0.04 2.71 2.79 1zipA1 ASP 163 HB3 -0.01 0.19 0.12 -0.04 2.70 2.95 1zipA1 ASN 164 H 0.02 0.18 -0.27 -0.55 8.53 7.90 1zipA1 ASN 164 HA 0.01 0.16 0.64 -0.75 4.76 4.81 1zipA1 ASN 164 HB2 0.01 -0.06 0.13 -0.04 2.88 2.92 1zipA1 ASN 164 HB3 0.01 0.13 0.11 -0.04 2.79 3.01 1zipA1 ASN 164 HD21 0.02 0.03 0.12 -0.04 7.03 7.16 1zipA1 ASN 164 HD22 0.02 0.33 0.19 -0.04 7.74 8.23 1zipA1 GLU 165 H 0.01 0.19 0.17 -0.55 8.60 8.42 1zipA1 GLU 165 HA 0.02 0.10 0.28 -0.75 4.29 3.93 1zipA1 GLU 165 HB2 0.01 0.06 0.17 -0.04 2.09 2.29 1zipA1 GLU 165 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1zipA1 GLU 165 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 1zipA1 GLU 165 HG3 0.02 0.02 0.06 -0.04 2.34 2.39 1zipA1 ALA 166 H 0.01 0.10 -0.13 -0.55 8.40 7.84 1zipA1 ALA 166 HA 0.01 0.07 0.47 -0.75 4.34 4.14 1zipA1 ALA 166 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1zipA1 THR 167 H 0.01 0.13 -0.19 -0.55 8.28 7.69 1zipA1 THR 167 HA 0.02 0.13 0.46 -0.75 4.39 4.24 1zipA1 THR 167 HB 0.02 0.08 0.02 -0.04 4.32 4.40 1zipA1 THR 167 HG23 0.02 0.01 -0.16 -0.04 1.22 1.06 1zipA1 VAL 168 H 0.02 0.48 -0.22 -0.55 8.24 7.97 1zipA1 VAL 168 HA 0.03 0.04 0.42 -0.75 4.13 3.86 1zipA1 VAL 168 HB 0.02 0.07 0.05 -0.04 2.12 2.23 1zipA1 VAL 168 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 1zipA1 VAL 168 HG23 0.03 0.05 -0.18 -0.04 0.95 0.81 1zipA1 ALA 169 H 0.02 0.50 -0.15 -0.55 8.40 8.22 1zipA1 ALA 169 HA 0.02 -0.03 0.38 -0.75 4.34 3.96 1zipA1 ALA 169 HB3 0.02 0.03 0.12 -0.04 1.41 1.55 1zipA1 ASN 170 H 0.02 0.37 -0.29 -0.55 8.53 8.08 1zipA1 ASN 170 HA 0.02 -0.02 0.48 -0.75 4.76 4.49 1zipA1 ASN 170 HB2 0.02 -0.02 0.16 -0.04 2.88 2.99 1zipA1 ASN 170 HB3 0.02 0.23 0.23 -0.04 2.79 3.23 1zipA1 ASN 170 HD21 0.03 -0.18 -0.26 -0.04 7.03 6.58 1zipA1 ASN 170 HD22 0.02 0.29 -0.06 -0.04 7.74 7.95 1zipA1 ARG 171 H 0.03 0.52 -0.02 -0.55 8.46 8.44 1zipA1 ARG 171 HA 0.03 0.20 0.50 -0.75 4.34 4.31 1zipA1 ARG 171 HB2 0.03 0.09 0.27 -0.04 1.90 2.25 1zipA1 ARG 171 HB3 0.04 -0.15 0.07 -0.04 1.80 1.72 1zipA1 ARG 171 HG2 0.04 -0.05 0.13 -0.04 1.67 1.75 1zipA1 ARG 171 HG3 0.03 0.17 0.21 -0.04 1.67 2.04 1zipA1 ARG 171 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1zipA1 ARG 171 HD3 0.03 0.02 -0.07 -0.04 3.22 3.15 1zipA1 LEU 172 H 0.03 0.69 -0.06 -0.55 8.37 8.49 1zipA1 LEU 172 HA 0.03 -0.04 0.46 -0.75 4.35 4.05 1zipA1 LEU 172 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 1zipA1 LEU 172 HB3 0.03 -0.10 0.06 -0.04 1.64 1.59 1zipA1 LEU 172 HG 0.04 0.14 0.04 -0.04 1.64 1.82 1zipA1 LEU 172 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.82 1zipA1 LEU 172 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1zipA1 GLU 173 H 0.02 0.50 -0.20 -0.55 8.60 8.37 1zipA1 GLU 173 HA 0.02 -0.02 0.43 -0.75 4.29 3.96 1zipA1 GLU 173 HB2 0.02 0.06 0.18 -0.04 2.09 2.31 1zipA1 GLU 173 HB3 0.02 0.12 0.24 -0.04 1.99 2.33 1zipA1 GLU 173 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 1zipA1 GLU 173 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 1zipA1 VAL 174 H 0.02 0.70 0.07 -0.55 8.24 8.48 1zipA1 VAL 174 HA 0.01 0.01 0.51 -0.75 4.13 3.90 1zipA1 VAL 174 HB 0.02 0.02 0.16 -0.04 2.12 2.28 1zipA1 VAL 174 HG13 0.03 0.10 0.17 -0.04 0.97 1.23 1zipA1 VAL 174 HG23 0.02 -0.06 0.03 -0.04 0.95 0.90 1zipA1 ASN 175 H 0.02 0.63 -0.06 -0.55 8.53 8.58 1zipA1 ASN 175 HA 0.01 0.00 0.52 -0.75 4.76 4.54 1zipA1 ASN 175 HB2 0.03 0.22 0.24 -0.04 2.88 3.33 1zipA1 ASN 175 HB3 0.03 -0.10 0.09 -0.04 2.79 2.78 1zipA1 ASN 175 HD21 0.04 -0.06 0.03 -0.04 7.03 7.00 1zipA1 ASN 175 HD22 0.03 0.52 0.22 -0.04 7.74 8.47 1zipA1 MET 176 H 0.02 0.57 -0.17 -0.55 8.47 8.35 1zipA1 MET 176 HA 0.02 -0.06 0.48 -0.75 4.52 4.20 1zipA1 MET 176 HB2 0.02 0.05 0.21 -0.04 2.15 2.39 1zipA1 MET 176 HB3 0.02 0.17 0.27 -0.04 2.03 2.45 1zipA1 MET 176 HG2 0.02 -0.08 0.07 -0.04 2.63 2.60 1zipA1 MET 176 HG3 0.02 -0.06 0.06 -0.04 2.56 2.53 1zipA1 MET 176 HE3 0.01 -0.01 0.03 -0.04 2.10 2.10 1zipA1 LYS 177 H 0.01 0.49 -0.06 -0.55 8.42 8.30 1zipA1 LYS 177 HA -0.00 0.02 0.36 -0.75 4.32 3.95 1zipA1 LYS 177 HB2 0.00 0.08 0.21 -0.04 1.87 2.13 1zipA1 LYS 177 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.72 1zipA1 LYS 177 HG2 0.00 -0.04 0.06 -0.04 1.46 1.44 1zipA1 LYS 177 HG3 0.01 0.04 0.11 -0.04 1.46 1.57 1zipA1 LYS 177 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 1zipA1 LYS 177 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 1zipA1 LYS 177 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 1zipA1 LYS 177 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1zipA1 GLN 178 H -0.01 0.49 -0.05 -0.55 8.47 8.36 1zipA1 GLN 178 HA -0.03 0.04 0.75 -0.75 4.36 4.37 1zipA1 GLN 178 HB2 -0.01 0.10 0.23 -0.04 2.15 2.43 1zipA1 GLN 178 HB3 -0.04 -0.01 0.17 -0.04 2.02 2.10 1zipA1 GLN 178 HG2 -0.01 0.03 0.06 -0.04 2.40 2.44 1zipA1 GLN 178 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.34 1zipA1 GLN 178 HE21 -0.03 -0.08 0.05 -0.04 6.97 6.86 1zipA1 GLN 178 HE22 -0.03 0.01 0.02 -0.04 7.69 7.66 1zipA1 MET 179 H -0.01 0.64 0.10 -0.55 8.47 8.65 1zipA1 MET 179 HA -0.04 0.05 0.50 -0.75 4.52 4.27 1zipA1 MET 179 HB2 -0.00 -0.01 0.17 -0.04 2.15 2.26 1zipA1 MET 179 HB3 0.00 0.11 0.10 -0.04 2.03 2.20 1zipA1 MET 179 HG2 -0.01 -0.08 -0.05 -0.04 2.63 2.45 1zipA1 MET 179 HG3 0.00 0.00 0.02 -0.04 2.56 2.55 1zipA1 MET 179 HE3 -0.03 0.01 -0.29 -0.04 2.10 1.75 1zipA1 LYS 180 H -0.01 0.47 0.02 -0.55 8.42 8.34 1zipA1 LYS 180 HA -0.05 -0.03 0.35 -0.75 4.32 3.83 1zipA1 LYS 180 HB2 -0.00 0.31 0.18 -0.04 1.87 2.32 1zipA1 LYS 180 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 1zipA1 LYS 180 HG2 0.01 0.00 0.15 -0.04 1.46 1.59 1zipA1 LYS 180 HG3 0.02 -0.02 0.10 -0.04 1.46 1.51 1zipA1 LYS 180 HD2 0.02 -0.01 0.04 -0.04 1.69 1.69 1zipA1 LYS 180 HD3 -0.03 -0.04 -0.00 -0.04 1.68 1.57 1zipA1 LYS 180 HE2 0.07 -0.01 0.01 -0.04 2.99 3.02 1zipA1 LYS 180 HE3 0.06 0.00 0.02 -0.04 2.99 3.04 1zipA1 PRO 181 HA -0.01 0.04 0.44 -0.51 4.44 4.41 1zipA1 PRO 181 HB2 -0.05 -0.01 -0.06 -0.04 2.28 2.13 1zipA1 PRO 181 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 1zipA1 PRO 181 HG2 -0.03 0.11 0.09 -0.04 2.03 2.16 1zipA1 PRO 181 HG3 -0.01 0.00 0.05 -0.04 2.03 2.02 1zipA1 PRO 181 HD2 -0.04 0.22 -0.60 -0.04 3.68 3.22 1zipA1 PRO 181 HD3 -0.02 0.20 -0.09 -0.04 3.65 3.70 1zipA1 LEU 182 H -0.04 0.57 -0.61 -0.55 8.37 7.74 1zipA1 LEU 182 HA -0.06 -0.02 0.40 -0.75 4.35 3.92 1zipA1 LEU 182 HB2 -0.00 0.36 0.03 -0.04 1.64 1.99 1zipA1 LEU 182 HB3 0.15 -0.05 -0.10 -0.04 1.64 1.59 1zipA1 LEU 182 HG -0.11 0.12 -0.17 -0.04 1.64 1.44 1zipA1 LEU 182 HD13 -0.03 -0.04 -0.32 -0.04 0.93 0.49 1zipA1 LEU 182 HD23 -0.39 -0.03 -0.25 -0.04 0.89 0.19 1zipA1 VAL 183 H -0.03 0.52 -0.20 -0.55 8.24 7.98 1zipA1 VAL 183 HA 0.02 0.04 0.37 -0.75 4.13 3.81 1zipA1 VAL 183 HB -0.04 0.12 0.15 -0.04 2.12 2.31 1zipA1 VAL 183 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 1zipA1 VAL 183 HG23 -0.35 -0.00 0.01 -0.04 0.95 0.57 1zipA1 ASP 184 H 0.02 0.23 -0.21 -0.55 8.40 7.90 1zipA1 ASP 184 HA 0.02 0.07 0.35 -0.75 4.63 4.31 1zipA1 ASP 184 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 1zipA1 ASP 184 HB3 0.02 0.13 0.09 -0.04 2.70 2.91 1zipA1 PHE 185 H 0.11 0.32 -0.18 -0.55 8.34 8.04 1zipA1 PHE 185 HA -0.14 0.05 0.43 -0.75 4.62 4.20 1zipA1 PHE 185 HB2 -0.18 0.02 0.10 -0.04 3.15 3.05 1zipA1 PHE 185 HB3 -0.31 0.07 0.15 -0.04 3.06 2.93 1zipA1 PHE 185 HD2 -0.86 0.02 -0.13 -0.04 7.28 6.26 1zipA1 PHE 185 HE2 -0.29 0.02 -0.08 -0.04 7.38 6.99 1zipA1 PHE 185 HZ -0.12 0.03 -0.15 -0.04 7.32 7.04 1zipA1 TYR 186 H 0.19 0.58 -0.18 -0.55 8.29 8.34 1zipA1 TYR 186 HA -0.09 0.11 0.60 -0.75 4.56 4.43 1zipA1 TYR 186 HB2 0.11 0.14 0.06 -0.04 3.06 3.33 1zipA1 TYR 186 HB3 0.14 -0.08 -0.03 -0.04 2.98 2.97 1zipA1 TYR 186 HD2 0.15 0.05 -0.07 -0.04 7.15 7.24 1zipA1 TYR 186 HE2 0.24 0.00 -0.09 -0.04 6.85 6.96 1zipA1 GLU 187 H 0.07 0.42 -0.19 -0.55 8.60 8.35 1zipA1 GLU 187 HA 0.05 0.05 0.51 -0.75 4.29 4.14 1zipA1 GLU 187 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1zipA1 GLU 187 HB3 0.01 0.06 0.19 -0.04 1.99 2.21 1zipA1 GLU 187 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.23 1zipA1 GLU 187 HG3 -0.01 0.03 -0.18 -0.04 2.34 2.15 1zipA1 GLN 188 H -0.08 0.42 -0.19 -0.55 8.47 8.07 1zipA1 GLN 188 HA -0.09 0.04 0.36 -0.75 4.36 3.92 1zipA1 GLN 188 HB2 -0.25 0.16 0.13 -0.04 2.15 2.15 1zipA1 GLN 188 HB3 -0.17 -0.04 0.03 -0.04 2.02 1.80 1zipA1 GLN 188 HG2 -0.07 -0.06 0.06 -0.04 2.40 2.29 1zipA1 GLN 188 HG3 -0.10 0.05 0.05 -0.04 2.39 2.35 1zipA1 GLN 188 HE21 -0.05 -0.03 0.01 -0.04 6.97 6.86 1zipA1 GLN 188 HE22 -0.05 0.00 0.00 -0.04 7.69 7.60 1zipA1 LYS 189 H -0.24 0.11 -0.39 -0.55 8.42 7.36 1zipA1 LYS 189 HA -0.29 0.11 0.59 -0.75 4.32 3.97 1zipA1 LYS 189 HB2 -0.55 -0.06 0.10 -0.04 1.87 1.32 1zipA1 LYS 189 HB3 -1.14 0.03 0.09 -0.04 1.79 0.73 1zipA1 LYS 189 HG2 -0.43 0.00 -0.00 -0.04 1.46 0.99 1zipA1 LYS 189 HG3 -0.64 0.21 0.08 -0.04 1.46 1.07 1zipA1 LYS 189 HD2 -0.19 -0.05 -0.04 -0.04 1.69 1.37 1zipA1 LYS 189 HD3 -0.31 0.03 0.01 -0.04 1.68 1.37 1zipA1 LYS 189 HE2 -1.04 -0.04 -0.04 -0.04 2.99 1.83 1zipA1 LYS 189 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.83 1zipA1 GLY 190 H -0.09 0.24 -0.51 -0.55 8.43 7.52 1zipA1 GLY 190 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1zipA1 GLY 190 HA3 0.01 0.10 0.51 -0.51 4.01 4.11 1zipA1 TYR 191 H -0.04 0.12 -0.20 -0.55 8.29 7.63 1zipA1 TYR 191 HA 0.10 0.31 0.60 -0.75 4.56 4.82 1zipA1 TYR 191 HB2 0.07 -0.12 -0.09 -0.04 3.06 2.88 1zipA1 TYR 191 HB3 0.01 -0.10 -0.15 -0.04 2.98 2.69 1zipA1 TYR 191 HD2 0.13 -0.01 -0.18 -0.04 7.15 7.04 1zipA1 TYR 191 HE2 0.12 -0.03 -0.02 -0.04 6.85 6.88 1zipA1 LEU 192 H 0.16 0.24 -0.20 -0.55 8.37 8.03 1zipA1 LEU 192 HA 0.11 0.16 0.60 -0.75 4.35 4.46 1zipA1 LEU 192 HB2 0.18 -0.13 -0.19 -0.04 1.64 1.45 1zipA1 LEU 192 HB3 0.10 0.00 -0.08 -0.04 1.64 1.61 1zipA1 LEU 192 HG 0.10 0.05 -0.42 -0.04 1.64 1.32 1zipA1 LEU 192 HD13 0.12 0.01 -0.05 -0.04 0.93 0.97 1zipA1 LEU 192 HD23 0.09 0.02 -0.08 -0.04 0.89 0.87 1zipA1 ARG 193 H 0.06 0.55 0.38 -0.55 8.46 8.90 1zipA1 ARG 193 HA -0.01 0.12 0.77 -0.75 4.34 4.45 1zipA1 ARG 193 HB2 -0.12 -0.08 0.08 -0.04 1.90 1.74 1zipA1 ARG 193 HB3 -0.15 0.01 0.01 -0.04 1.80 1.63 1zipA1 ARG 193 HG2 -0.06 0.14 -0.37 -0.04 1.67 1.34 1zipA1 ARG 193 HG3 -0.61 -0.03 -0.08 -0.04 1.67 0.90 1zipA1 ARG 193 HD2 -0.14 -0.08 0.04 -0.04 3.22 2.99 1zipA1 ARG 193 HD3 -0.03 0.20 0.07 -0.04 3.22 3.42 1zipA1 ASN 194 H -0.00 0.18 0.14 -0.55 8.53 8.31 1zipA1 ASN 194 HA 0.01 0.21 0.95 -0.75 4.76 5.17 1zipA1 ASN 194 HB2 0.00 0.01 0.10 -0.04 2.88 2.95 1zipA1 ASN 194 HB3 -0.03 -0.02 0.00 -0.04 2.79 2.71 1zipA1 ASN 194 HD21 0.09 0.01 -0.07 -0.04 7.03 7.01 1zipA1 ASN 194 HD22 0.04 0.03 -0.01 -0.04 7.74 7.75 1zipA1 ILE 195 H -0.12 0.66 0.39 -0.55 8.25 8.63 1zipA1 ILE 195 HA -0.06 0.16 0.80 -0.75 4.18 4.32 1zipA1 ILE 195 HB -0.06 -0.04 -0.03 -0.04 1.89 1.72 1zipA1 ILE 195 HG12 -0.06 -0.01 -0.52 -0.04 1.49 0.86 1zipA1 ILE 195 HG13 -0.05 -0.02 -0.19 -0.04 1.21 0.90 1zipA1 ILE 195 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 1zipA1 ILE 195 HD13 -0.07 0.04 -0.14 -0.04 0.88 0.67 1zipA1 ASN 196 H -0.06 0.20 0.09 -0.55 8.53 8.22 1zipA1 ASN 196 HA -0.07 0.11 0.77 -0.75 4.76 4.81 1zipA1 ASN 196 HB2 -0.04 0.04 0.10 -0.04 2.88 2.94 1zipA1 ASN 196 HB3 -0.04 0.02 0.15 -0.04 2.79 2.88 1zipA1 ASN 196 HD21 -0.03 0.04 -0.02 -0.04 7.03 6.97 1zipA1 ASN 196 HD22 -0.03 0.02 -0.01 -0.04 7.74 7.68 1zipA1 GLY 197 H -0.08 0.60 0.25 -0.55 8.43 8.65 1zipA1 GLY 197 HA2 -0.05 0.09 0.48 -0.51 4.01 4.02 1zipA1 GLY 197 HA3 -0.06 0.05 0.19 -0.51 4.01 3.69 1zipA1 GLU 198 H -0.06 0.08 -0.34 -0.55 8.60 7.74 1zipA1 GLU 198 HA -0.10 0.19 0.75 -0.75 4.29 4.38 1zipA1 GLU 198 HB2 -0.05 0.01 0.17 -0.04 2.09 2.18 1zipA1 GLU 198 HB3 -0.06 0.02 0.17 -0.04 1.99 2.07 1zipA1 GLU 198 HG2 -0.06 0.05 0.01 -0.04 2.34 2.29 1zipA1 GLU 198 HG3 -0.05 0.05 0.12 -0.04 2.34 2.43 1zipA1 GLN 199 H -0.07 0.49 -0.38 -0.55 8.47 7.96 1zipA1 GLN 199 HA -0.05 0.12 0.61 -0.75 4.36 4.28 1zipA1 GLN 199 HB2 -0.04 0.05 -0.14 -0.04 2.15 1.98 1zipA1 GLN 199 HB3 -0.03 -0.10 0.07 -0.04 2.02 1.91 1zipA1 GLN 199 HG2 -0.04 0.07 -0.12 -0.04 2.40 2.27 1zipA1 GLN 199 HG3 -0.04 -0.06 -0.51 -0.04 2.39 1.74 1zipA1 GLN 199 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 1zipA1 GLN 199 HE22 -0.04 0.32 -0.00 -0.04 7.69 7.93 1zipA1 ASP 200 H -0.04 0.11 0.12 -0.55 8.40 8.05 1zipA1 ASP 200 HA -0.06 0.16 0.48 -0.75 4.63 4.45 1zipA1 ASP 200 HB2 -0.02 0.01 0.15 -0.04 2.71 2.80 1zipA1 ASP 200 HB3 -0.03 0.11 0.13 -0.04 2.70 2.88 1zipA1 MET 201 H -0.04 0.21 0.19 -0.55 8.47 8.28 1zipA1 MET 201 HA -0.01 0.13 0.37 -0.75 4.52 4.26 1zipA1 MET 201 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.18 1zipA1 MET 201 HB3 -0.03 0.05 -0.00 -0.04 2.03 2.01 1zipA1 MET 201 HG2 -0.03 0.03 0.06 -0.04 2.63 2.66 1zipA1 MET 201 HG3 -0.03 -0.01 0.14 -0.04 2.56 2.61 1zipA1 MET 201 HE3 -0.04 0.00 -0.02 -0.04 2.10 1.99 1zipA1 GLU 202 H 0.00 0.11 -0.13 -0.55 8.60 8.03 1zipA1 GLU 202 HA 0.10 0.14 0.49 -0.75 4.29 4.27 1zipA1 GLU 202 HB2 0.02 -0.02 0.04 -0.04 2.09 2.08 1zipA1 GLU 202 HB3 0.05 0.07 0.01 -0.04 1.99 2.09 1zipA1 GLU 202 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.29 1zipA1 GLU 202 HG3 0.01 0.08 0.01 -0.04 2.34 2.39 1zipA1 LYS 203 H 0.01 0.12 -0.28 -0.55 8.42 7.71 1zipA1 LYS 203 HA 0.01 0.09 0.44 -0.75 4.32 4.10 1zipA1 LYS 203 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.87 1zipA1 LYS 203 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 1zipA1 LYS 203 HG2 -0.02 -0.00 -0.00 -0.04 1.46 1.39 1zipA1 LYS 203 HG3 -0.02 0.04 -0.20 -0.04 1.46 1.24 1zipA1 LYS 203 HD2 -0.02 -0.05 0.10 -0.04 1.69 1.67 1zipA1 LYS 203 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1zipA1 LYS 203 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.95 1zipA1 LYS 203 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1zipA1 VAL 204 H 0.02 0.45 -0.23 -0.55 8.24 7.92 1zipA1 VAL 204 HA -0.01 0.08 0.41 -0.75 4.13 3.86 1zipA1 VAL 204 HB 0.03 0.08 0.08 -0.04 2.12 2.27 1zipA1 VAL 204 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1zipA1 VAL 204 HG23 -0.03 0.10 -0.11 -0.04 0.95 0.88 1zipA1 PHE 205 H 0.17 0.41 -0.26 -0.55 8.34 8.10 1zipA1 PHE 205 HA -0.01 0.01 0.26 -0.75 4.62 4.12 1zipA1 PHE 205 HB2 -0.02 0.03 0.10 -0.04 3.15 3.22 1zipA1 PHE 205 HB3 -0.02 0.11 0.13 -0.04 3.06 3.24 1zipA1 PHE 205 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 1zipA1 PHE 205 HE2 0.02 0.02 -0.13 -0.04 7.38 7.24 1zipA1 PHE 205 HZ 0.02 0.12 -0.10 -0.04 7.32 7.32 1zipA1 ALA 206 H 0.03 0.48 -0.18 -0.55 8.40 8.18 1zipA1 ALA 206 HA -0.22 0.03 0.43 -0.75 4.34 3.83 1zipA1 ALA 206 HB3 -0.04 0.02 0.10 -0.04 1.41 1.46 1zipA1 ASP 207 H -0.06 0.54 -0.21 -0.55 8.40 8.13 1zipA1 ASP 207 HA -0.07 0.01 0.38 -0.75 4.63 4.20 1zipA1 ASP 207 HB2 -0.05 0.16 0.14 -0.04 2.71 2.93 1zipA1 ASP 207 HB3 -0.06 -0.05 -0.00 -0.04 2.70 2.55 1zipA1 ILE 208 H -0.10 0.45 -0.24 -0.55 8.25 7.81 1zipA1 ILE 208 HA -0.09 0.04 0.51 -0.75 4.18 3.88 1zipA1 ILE 208 HB -0.05 0.09 0.13 -0.04 1.89 2.03 1zipA1 ILE 208 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 1zipA1 ILE 208 HG13 -0.02 0.06 -0.04 -0.04 1.21 1.17 1zipA1 ILE 208 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.70 1zipA1 ILE 208 HD13 0.06 -0.03 -0.15 -0.04 0.88 0.73 1zipA1 ARG 209 H -0.38 0.75 0.00 -0.55 8.46 8.28 1zipA1 ARG 209 HA -0.14 0.01 0.33 -0.75 4.34 3.79 1zipA1 ARG 209 HB2 -0.67 0.16 0.16 -0.04 1.90 1.51 1zipA1 ARG 209 HB3 -0.25 0.00 0.00 -0.04 1.80 1.51 1zipA1 ARG 209 HG2 -0.46 -0.02 -0.01 -0.04 1.67 1.14 1zipA1 ARG 209 HG3 -0.50 -0.02 -0.02 -0.04 1.67 1.10 1zipA1 ARG 209 HD2 -0.08 -0.01 -0.02 -0.04 3.22 3.08 1zipA1 ARG 209 HD3 0.05 -0.04 0.05 -0.04 3.22 3.23 1zipA1 GLU 210 H -0.14 0.49 -0.33 -0.55 8.60 8.07 1zipA1 GLU 210 HA -0.06 0.01 0.35 -0.75 4.29 3.83 1zipA1 GLU 210 HB2 -0.07 -0.01 0.09 -0.04 2.09 2.05 1zipA1 GLU 210 HB3 -0.08 0.15 0.15 -0.04 1.99 2.17 1zipA1 GLU 210 HG2 -0.06 0.03 -0.24 -0.04 2.34 2.03 1zipA1 GLU 210 HG3 -0.05 -0.04 0.00 -0.04 2.34 2.22 1zipA1 LEU 211 H -0.11 0.39 -0.23 -0.55 8.37 7.87 1zipA1 LEU 211 HA -0.12 0.03 0.49 -0.75 4.35 3.99 1zipA1 LEU 211 HB2 -0.17 -0.02 0.12 -0.04 1.64 1.53 1zipA1 LEU 211 HB3 -0.16 0.16 0.23 -0.04 1.64 1.83 1zipA1 LEU 211 HG -0.54 0.02 -0.32 -0.04 1.64 0.76 1zipA1 LEU 211 HD13 -0.56 -0.00 -0.00 -0.04 0.93 0.32 1zipA1 LEU 211 HD23 -0.34 -0.02 -0.07 -0.04 0.89 0.42 1zipA1 LEU 212 H -0.06 0.59 -0.05 -0.55 8.37 8.31 1zipA1 LEU 212 HA 0.13 0.02 0.29 -0.75 4.35 4.04 1zipA1 LEU 212 HB2 0.04 0.07 0.06 -0.04 1.64 1.77 1zipA1 LEU 212 HB3 -0.05 -0.00 0.02 -0.04 1.64 1.57 1zipA1 LEU 212 HG -0.04 0.18 -0.05 -0.04 1.64 1.70 1zipA1 LEU 212 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1zipA1 LEU 212 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.78 1zipA1 GLY 213 H -0.00 0.38 -0.52 -0.55 8.43 7.75 1zipA1 GLY 213 HA2 0.05 -0.01 0.35 -0.51 4.01 3.89 1zipA1 GLY 213 HA3 0.01 0.08 0.30 -0.51 4.01 3.88 1zipA1 GLY 214 H 0.03 0.53 -0.33 -0.55 8.43 8.11 1zipA1 GLY 214 HA2 0.03 -0.04 0.40 -0.51 4.01 3.89 1zipA1 GLY 214 HA3 0.06 0.08 0.31 -0.51 4.01 3.95 1zipA1 LEU 215 H 0.07 0.51 -0.45 -0.55 8.37 7.95 1zipA1 LEU 215 HA -0.00 0.08 0.53 -0.75 4.35 4.20 1zipA1 LEU 215 HB2 0.01 0.28 0.15 -0.04 1.64 2.04 1zipA1 LEU 215 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 1zipA1 LEU 215 HG 0.00 -0.03 -0.03 -0.04 1.64 1.53 1zipA1 LEU 215 HD13 -0.13 -0.02 0.01 -0.04 0.93 0.75 1zipA1 LEU 215 HD23 -0.23 -0.00 0.03 -0.04 0.89 0.64 1zipA1 ALA 216 H 0.03 0.29 -0.11 -0.55 8.40 8.07 1zipA1 ALA 216 HA 0.01 0.11 0.62 -0.75 4.34 4.32 1zipA1 ALA 216 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 1zipA1 ARG 217 H 0.02 0.28 -0.16 -0.55 8.46 8.04 1zipA1 ARG 217 HA 0.01 0.01 0.22 -0.75 4.34 3.82 1zipA1 ARG 217 HB2 0.01 0.18 0.07 -0.04 1.90 2.12 1zipA1 ARG 217 HB3 0.01 -0.06 0.06 -0.04 1.80 1.76 1zipA1 ARG 217 HG2 0.01 0.19 0.06 -0.04 1.67 1.89 1zipA1 ARG 217 HG3 0.01 -0.05 -0.03 -0.04 1.67 1.56 1zipA1 ARG 217 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.11 1zipA1 ARG 217 HD3 0.00 -0.04 0.00 -0.04 3.22 3.15