============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 3 1.000 57.320 37.884 6.499 -99.200 -91.000 TYR 6 0.840 50.948 40.422 16.440 -99.200 -91.000 TYR 16 0.840 51.891 32.622 22.078 -99.200 -91.000 TYR 21 0.840 59.479 39.798 13.234 -99.200 -91.000 PHE 31 1.000 76.566 35.630 -8.138 -99.200 -91.000 TYR 33 0.840 82.356 38.499 -7.279 -99.200 -91.000 HIS 42 0.900 67.131 51.216 1.124 -99.200 -91.000 PHE 50 1.000 70.473 49.323 -11.885 -99.200 -91.000 HIS 60 0.900 65.025 37.829 -4.331 -99.200 -91.000 TYR 74 0.840 80.789 46.332 9.217 -99.200 -91.000 TYR 84 0.840 85.758 38.857 1.440 -99.200 -91.000 TYR 91 0.840 88.432 39.643 -7.950 -99.200 -91.000 PHE 97 1.000 72.446 37.426 -3.895 -99.200 -91.000 PHE 114 1.000 46.470 44.813 14.650 -99.200 -91.000 HIS 115 0.900 46.680 53.583 16.986 -99.200 -91.000 PHE 118 1.000 42.464 48.419 19.915 -99.200 -91.000 PHE 132 1.000 56.254 43.221 5.399 -99.200 -91.000 HIS 135 0.900 46.183 36.959 6.235 -99.200 -91.000 TYR 137 0.840 38.458 34.143 14.159 -99.200 -91.000 PHE 145 1.000 42.535 34.143 18.678 -99.200 -91.000 TYR 164 0.840 37.267 30.929 18.258 -99.200 -91.000 TYR 167 0.840 42.000 32.925 23.992 -99.200 -91.000 PHE 170 1.000 44.934 30.085 28.375 -99.200 -91.000 PHE 176 1.000 36.456 32.083 37.863 -99.200 -91.000 TYR 177 0.840 46.001 33.369 32.317 -99.200 -91.000 PHE 188 1.000 47.929 29.929 23.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zmvA1 ALA 2 HA -0.16 0.02 0.23 -0.75 4.34 3.67 2zmvA1 ALA 2 HB3 -0.22 -0.00 0.02 -0.04 1.41 1.16 2zmvA1 ILE 3 H -0.22 0.21 0.11 -0.55 8.25 7.80 2zmvA1 ILE 3 HA -0.32 0.16 1.05 -0.75 4.18 4.31 2zmvA1 ILE 3 HB -0.11 0.01 0.10 -0.04 1.89 1.84 2zmvA1 ILE 3 HG12 -0.13 -0.01 -0.08 -0.04 1.49 1.23 2zmvA1 ILE 3 HG13 -0.15 0.02 -0.35 -0.04 1.21 0.69 2zmvA1 ILE 3 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 2zmvA1 ILE 3 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.62 2zmvA1 PHE 4 H -0.07 0.74 0.37 -0.55 8.34 8.82 2zmvA1 PHE 4 HA 0.05 0.34 0.50 -0.75 4.62 4.76 2zmvA1 PHE 4 HB2 0.24 -0.03 -0.06 -0.04 3.15 3.27 2zmvA1 PHE 4 HB3 0.36 -0.10 -0.02 -0.04 3.06 3.26 2zmvA1 PHE 4 HD2 0.25 0.05 -0.22 -0.04 7.28 7.32 2zmvA1 PHE 4 HE2 0.05 0.06 -0.22 -0.04 7.38 7.23 2zmvA1 PHE 4 HZ -0.04 0.01 -0.03 -0.04 7.32 7.21 2zmvA1 SER 5 H 0.12 0.36 0.20 -0.55 8.46 8.59 2zmvA1 SER 5 HA -0.04 0.22 0.75 -0.75 4.49 4.67 2zmvA1 SER 5 HB2 0.01 0.03 -0.40 -0.04 3.95 3.55 2zmvA1 SER 5 HB3 0.28 -0.08 -0.06 -0.04 3.93 4.03 2zmvA1 VAL 6 H 0.09 0.63 0.30 -0.55 8.24 8.71 2zmvA1 VAL 6 HA 0.09 0.28 1.01 -0.75 4.13 4.75 2zmvA1 VAL 6 HB 0.11 -0.02 0.16 -0.04 2.12 2.33 2zmvA1 VAL 6 HG13 0.10 -0.00 -0.11 -0.04 0.97 0.92 2zmvA1 VAL 6 HG23 0.01 -0.00 -0.09 -0.04 0.95 0.83 2zmvA1 TYR 7 H -0.03 0.75 0.36 -0.55 8.29 8.82 2zmvA1 TYR 7 HA 0.25 0.14 0.72 -0.75 4.56 4.92 2zmvA1 TYR 7 HB2 0.11 0.13 0.28 -0.04 3.06 3.54 2zmvA1 TYR 7 HB3 0.06 -0.09 0.02 -0.04 2.98 2.93 2zmvA1 TYR 7 HD2 0.10 -0.04 -0.30 -0.04 7.15 6.87 2zmvA1 TYR 7 HE2 0.18 0.00 -0.17 -0.04 6.85 6.82 2zmvA1 VAL 8 H 0.40 0.64 0.40 -0.55 8.24 9.12 2zmvA1 VAL 8 HA 0.18 0.32 1.11 -0.75 4.13 4.98 2zmvA1 VAL 8 HB 0.30 -0.11 0.13 -0.04 2.12 2.39 2zmvA1 VAL 8 HG13 0.07 0.02 -0.17 -0.04 0.97 0.84 2zmvA1 VAL 8 HG23 0.48 -0.01 -0.16 -0.04 0.95 1.23 2zmvA1 VAL 9 H 0.03 0.79 0.38 -0.55 8.24 8.89 2zmvA1 VAL 9 HA 0.11 0.11 0.92 -0.75 4.13 4.53 2zmvA1 VAL 9 HB 0.10 0.01 0.05 -0.04 2.12 2.24 2zmvA1 VAL 9 HG13 -0.04 0.07 -0.30 -0.04 0.97 0.66 2zmvA1 VAL 9 HG23 0.36 -0.02 -0.23 -0.04 0.95 1.02 2zmvA1 ASN 10 H 0.03 0.65 0.25 -0.55 8.53 8.91 2zmvA1 ASN 10 HA -0.01 0.10 0.64 -0.75 4.76 4.74 2zmvA1 ASN 10 HB2 0.05 -0.06 0.15 -0.04 2.88 2.98 2zmvA1 ASN 10 HB3 0.06 0.14 0.08 -0.04 2.79 3.03 2zmvA1 ASN 10 HD21 0.03 -0.08 -0.02 -0.04 7.03 6.93 2zmvA1 ASN 10 HD22 0.06 0.38 0.10 -0.04 7.74 8.24 2zmvA1 LYS 11 H 0.03 0.12 0.07 -0.55 8.42 8.09 2zmvA1 LYS 11 HA 0.07 0.32 0.38 -0.75 4.32 4.35 2zmvA1 LYS 11 HB2 0.03 0.06 0.12 -0.04 1.87 2.04 2zmvA1 LYS 11 HB3 0.05 -0.10 0.08 -0.04 1.79 1.78 2zmvA1 LYS 11 HG2 0.04 -0.00 -0.10 -0.04 1.46 1.36 2zmvA1 LYS 11 HG3 0.01 0.03 0.10 -0.04 1.46 1.56 2zmvA1 LYS 11 HD2 0.01 0.18 0.06 -0.04 1.69 1.90 2zmvA1 LYS 11 HD3 0.02 -0.08 -0.01 -0.04 1.68 1.57 2zmvA1 LYS 11 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 2zmvA1 LYS 11 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2zmvA1 ALA 12 H 0.07 0.01 -0.25 -0.55 8.40 7.68 2zmvA1 ALA 12 HA 0.19 0.17 0.44 -0.75 4.34 4.38 2zmvA1 ALA 12 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 2zmvA1 GLY 13 H 0.02 0.62 -0.55 -0.55 8.43 7.97 2zmvA1 GLY 13 HA2 -0.50 0.06 0.20 -0.51 4.01 3.25 2zmvA1 GLY 13 HA3 -0.90 0.11 0.53 -0.51 4.01 3.24 2zmvA1 GLY 14 H -0.05 0.01 -0.15 -0.55 8.43 7.70 2zmvA1 GLY 14 HA2 -0.06 0.16 0.78 -0.51 4.01 4.39 2zmvA1 GLY 14 HA3 -0.02 0.06 0.21 -0.51 4.01 3.75 2zmvA1 LEU 15 H 0.00 0.12 0.14 -0.55 8.37 8.08 2zmvA1 LEU 15 HA 0.11 0.09 0.50 -0.75 4.35 4.29 2zmvA1 LEU 15 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 2zmvA1 LEU 15 HB3 0.01 -0.00 0.12 -0.04 1.64 1.73 2zmvA1 LEU 15 HG 0.05 -0.01 -0.38 -0.04 1.64 1.25 2zmvA1 LEU 15 HD13 0.12 0.04 -0.06 -0.04 0.93 0.99 2zmvA1 LEU 15 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2zmvA1 ILE 16 H 0.14 0.61 0.47 -0.55 8.25 8.92 2zmvA1 ILE 16 HA 0.09 0.25 1.05 -0.75 4.18 4.82 2zmvA1 ILE 16 HB 0.13 0.00 0.10 -0.04 1.89 2.08 2zmvA1 ILE 16 HG12 0.11 0.08 -0.16 -0.04 1.49 1.48 2zmvA1 ILE 16 HG13 0.14 -0.08 -0.19 -0.04 1.21 1.04 2zmvA1 ILE 16 HG23 0.09 0.07 -0.32 -0.04 0.93 0.72 2zmvA1 ILE 16 HD13 0.10 -0.00 -0.13 -0.04 0.88 0.81 2zmvA1 TYR 17 H 0.22 0.29 0.31 -0.55 8.29 8.56 2zmvA1 TYR 17 HA 0.08 0.11 0.51 -0.75 4.56 4.50 2zmvA1 TYR 17 HB2 0.02 0.12 0.11 -0.04 3.06 3.26 2zmvA1 TYR 17 HB3 0.17 -0.07 0.03 -0.04 2.98 3.07 2zmvA1 TYR 17 HD2 0.18 0.02 -0.11 -0.04 7.15 7.20 2zmvA1 TYR 17 HE2 0.13 -0.02 -0.11 -0.04 6.85 6.81 2zmvA1 GLN 18 H -0.64 0.28 0.22 -0.55 8.47 7.77 2zmvA1 GLN 18 HA 0.02 0.23 0.89 -0.75 4.36 4.74 2zmvA1 GLN 18 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 2zmvA1 GLN 18 HB3 -0.06 -0.03 -0.18 -0.04 2.02 1.71 2zmvA1 GLN 18 HG2 -0.15 -0.01 0.01 -0.04 2.40 2.20 2zmvA1 GLN 18 HG3 -0.12 -0.03 -0.27 -0.04 2.39 1.93 2zmvA1 GLN 18 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 2zmvA1 GLN 18 HE22 -0.06 0.00 -0.03 -0.04 7.69 7.56 2zmvA1 LEU 19 H 0.02 0.64 0.28 -0.55 8.37 8.77 2zmvA1 LEU 19 HA -0.10 0.08 0.65 -0.75 4.35 4.22 2zmvA1 LEU 19 HB2 0.07 0.03 0.01 -0.04 1.64 1.70 2zmvA1 LEU 19 HB3 0.10 -0.01 0.18 -0.04 1.64 1.87 2zmvA1 LEU 19 HG 0.00 0.03 -0.21 -0.04 1.64 1.43 2zmvA1 LEU 19 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2zmvA1 LEU 19 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2zmvA1 ASP 20 H -0.09 0.15 0.12 -0.55 8.40 8.03 2zmvA1 ASP 20 HA -0.27 0.16 0.83 -0.75 4.63 4.61 2zmvA1 ASP 20 HB2 -0.12 -0.00 0.13 -0.04 2.71 2.68 2zmvA1 ASP 20 HB3 -0.44 -0.04 0.09 -0.04 2.70 2.27 2zmvA1 SER 21 H -0.29 0.70 0.19 -0.55 8.46 8.51 2zmvA1 SER 21 HA -0.02 0.03 0.49 -0.75 4.49 4.23 2zmvA1 SER 21 HB2 -0.02 0.06 0.02 -0.04 3.95 3.96 2zmvA1 SER 21 HB3 0.02 0.06 0.21 -0.04 3.93 4.18 2zmvA1 TYR 22 H -0.02 0.05 0.07 -0.55 8.29 7.84 2zmvA1 TYR 22 HA 0.18 0.12 0.47 -0.75 4.56 4.58 2zmvA1 TYR 22 HB2 0.04 -0.02 0.10 -0.04 3.06 3.13 2zmvA1 TYR 22 HB3 0.02 -0.05 0.08 -0.04 2.98 2.99 2zmvA1 TYR 22 HD2 0.04 0.01 0.03 -0.04 7.15 7.19 2zmvA1 TYR 22 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.74 2zmvA1 ALA 23 H 0.14 -0.02 -0.12 -0.55 8.40 7.85 2zmvA1 ALA 23 HA 0.10 0.06 0.57 -0.75 4.34 4.31 2zmvA1 ALA 23 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 2zmvA1 PRO 24 HA 0.13 0.11 0.36 -0.51 4.44 4.54 2zmvA1 PRO 24 HB2 0.08 0.07 -0.03 -0.04 2.28 2.35 2zmvA1 PRO 24 HB3 0.14 0.04 0.01 -0.04 2.02 2.17 2zmvA1 PRO 24 HG2 0.05 -0.07 -0.13 -0.04 2.03 1.84 2zmvA1 PRO 24 HG3 0.06 0.14 -0.09 -0.04 2.03 2.09 2zmvA1 PRO 24 HD2 0.06 -0.01 0.17 -0.04 3.68 3.86 2zmvA1 PRO 24 HD3 0.09 0.15 0.28 -0.04 3.65 4.12 2zmvA1 ARG 25 H 0.06 0.15 0.15 -0.55 8.46 8.26 2zmvA1 ARG 25 HA 0.02 0.11 0.80 -0.75 4.34 4.52 2zmvA1 ARG 25 HB2 0.02 -0.00 0.10 -0.04 1.90 1.97 2zmvA1 ARG 25 HB3 0.01 0.06 0.04 -0.04 1.80 1.87 2zmvA1 ARG 25 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 2zmvA1 ARG 25 HG3 0.02 0.02 -0.09 -0.04 1.67 1.58 2zmvA1 ARG 25 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 2zmvA1 ARG 25 HD3 0.00 -0.01 0.01 -0.04 3.22 3.19 2zmvA1 ALA 26 H 0.00 0.09 0.04 -0.55 8.40 7.99 2zmvA1 ALA 26 HA -0.01 0.03 0.37 -0.75 4.34 3.97 2zmvA1 ALA 26 HB3 -0.01 -0.00 0.00 -0.04 1.41 1.36 2zmvA1 GLU 27 H -0.06 0.41 0.50 -0.55 8.60 8.91 2zmvA1 GLU 27 HA -0.02 0.17 0.81 -0.75 4.29 4.50 2zmvA1 GLU 27 HB2 -0.23 -0.06 0.29 -0.04 2.09 2.05 2zmvA1 GLU 27 HB3 -0.05 0.01 0.06 -0.04 1.99 1.97 2zmvA1 GLU 27 HG2 -0.00 0.07 0.06 -0.04 2.34 2.43 2zmvA1 GLU 27 HG3 -0.04 0.01 0.16 -0.04 2.34 2.43 2zmvA1 ALA 28 H -0.01 0.52 0.33 -0.55 8.40 8.69 2zmvA1 ALA 28 HA 0.03 0.23 0.91 -0.75 4.34 4.75 2zmvA1 ALA 28 HB3 0.08 0.01 -0.13 -0.04 1.41 1.33 2zmvA1 GLU 29 H 0.04 0.28 0.09 -0.55 8.60 8.46 2zmvA1 GLU 29 HA 0.10 0.25 0.83 -0.75 4.29 4.72 2zmvA1 GLU 29 HB2 0.01 0.02 0.07 -0.04 2.09 2.16 2zmvA1 GLU 29 HB3 0.02 -0.03 -0.07 -0.04 1.99 1.87 2zmvA1 GLU 29 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.22 2zmvA1 GLU 29 HG3 0.02 -0.01 -0.57 -0.04 2.34 1.74 2zmvA1 LYS 30 H 0.11 0.45 0.21 -0.55 8.42 8.64 2zmvA1 LYS 30 HA -0.12 0.18 0.96 -0.75 4.32 4.58 2zmvA1 LYS 30 HB2 -0.12 0.03 -0.11 -0.04 1.87 1.64 2zmvA1 LYS 30 HB3 -0.30 -0.03 0.02 -0.04 1.79 1.44 2zmvA1 LYS 30 HG2 -0.81 0.07 -0.30 -0.04 1.46 0.38 2zmvA1 LYS 30 HG3 -0.27 0.01 0.06 -0.04 1.46 1.22 2zmvA1 LYS 30 HD2 -0.15 0.06 -0.07 -0.04 1.69 1.49 2zmvA1 LYS 30 HD3 -0.35 -0.05 -0.11 -0.04 1.68 1.12 2zmvA1 LYS 30 HE2 -0.31 0.03 -0.05 -0.04 2.99 2.62 2zmvA1 LYS 30 HE3 -0.16 0.02 0.00 -0.04 2.99 2.81 2zmvA1 THR 31 H -0.17 0.17 0.15 -0.55 8.28 7.89 2zmvA1 THR 31 HA -0.06 0.06 0.95 -0.75 4.39 4.59 2zmvA1 THR 31 HB -0.03 -0.03 0.03 -0.04 4.32 4.25 2zmvA1 THR 31 HG23 -0.08 0.00 0.02 -0.04 1.22 1.13 2zmvA1 PHE 32 H 0.12 0.49 0.28 -0.55 8.34 8.68 2zmvA1 PHE 32 HA -0.10 0.13 0.74 -0.75 4.62 4.64 2zmvA1 PHE 32 HB2 -0.23 0.16 0.18 -0.04 3.15 3.22 2zmvA1 PHE 32 HB3 -0.49 -0.07 -0.03 -0.04 3.06 2.42 2zmvA1 PHE 32 HD2 -0.03 0.00 0.02 -0.04 7.28 7.23 2zmvA1 PHE 32 HE2 0.19 0.01 -0.07 -0.04 7.38 7.47 2zmvA1 PHE 32 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.15 2zmvA1 SER 33 H -0.00 0.19 0.07 -0.55 8.46 8.17 2zmvA1 SER 33 HA 0.06 0.12 0.85 -0.75 4.49 4.77 2zmvA1 SER 33 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 2zmvA1 SER 33 HB3 0.01 -0.02 -0.04 -0.04 3.93 3.84 2zmvA1 TYR 34 H 0.20 0.21 -0.14 -0.55 8.29 8.01 2zmvA1 TYR 34 HA -0.01 -0.01 -0.44 -0.75 4.56 3.35 2zmvA1 TYR 34 HB2 0.00 0.04 0.05 -0.04 3.06 3.11 2zmvA1 TYR 34 HB3 -0.12 -0.05 0.04 -0.04 2.98 2.81 2zmvA1 TYR 34 HD2 0.10 0.11 0.19 -0.04 7.15 7.51 2zmvA1 TYR 34 HE2 0.03 -0.02 0.06 -0.04 6.85 6.89 2zmvA1 PRO 35 HA 0.06 -0.01 0.34 -0.51 4.44 4.32 2zmvA1 PRO 35 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 2zmvA1 PRO 35 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 2zmvA1 PRO 35 HG2 -0.03 0.04 0.06 -0.04 2.03 2.06 2zmvA1 PRO 35 HG3 -0.05 0.01 0.08 -0.04 2.03 2.04 2zmvA1 PRO 35 HD2 -0.09 0.21 0.39 -0.04 3.68 4.15 2zmvA1 PRO 35 HD3 -0.17 0.05 0.22 -0.04 3.65 3.71 2zmvA1 LEU 36 H 0.40 0.15 0.11 -0.55 8.37 8.49 2zmvA1 LEU 36 HA -0.31 0.03 0.32 -0.75 4.35 3.64 2zmvA1 LEU 36 HB2 0.83 0.06 0.11 -0.04 1.64 2.60 2zmvA1 LEU 36 HB3 0.37 0.02 0.19 -0.04 1.64 2.17 2zmvA1 LEU 36 HG -0.14 -0.09 -0.14 -0.04 1.64 1.23 2zmvA1 LEU 36 HD13 -1.19 -0.00 -0.04 -0.04 0.93 -0.34 2zmvA1 LEU 36 HD23 0.30 0.01 -0.01 -0.04 0.89 1.15 2zmvA1 ASP 37 H -0.02 0.15 0.13 -0.55 8.40 8.11 2zmvA1 ASP 37 HA 0.01 0.11 0.35 -0.75 4.63 4.36 2zmvA1 ASP 37 HB2 0.05 -0.03 0.21 -0.04 2.71 2.89 2zmvA1 ASP 37 HB3 0.03 0.06 0.09 -0.04 2.70 2.84 2zmvA1 LEU 38 H -0.04 0.37 -0.79 -0.55 8.37 7.36 2zmvA1 LEU 38 HA -0.00 0.12 0.59 -0.75 4.35 4.31 2zmvA1 LEU 38 HB2 -0.27 -0.07 -0.11 -0.04 1.64 1.15 2zmvA1 LEU 38 HB3 -0.13 0.03 -0.07 -0.04 1.64 1.43 2zmvA1 LEU 38 HG 0.07 -0.09 -0.59 -0.04 1.64 0.98 2zmvA1 LEU 38 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 2zmvA1 LEU 38 HD23 -0.01 0.00 0.18 -0.04 0.89 1.03 2zmvA1 LEU 39 H 0.06 0.23 0.09 -0.55 8.37 8.20 2zmvA1 LEU 39 HA 0.06 0.18 0.81 -0.75 4.35 4.65 2zmvA1 LEU 39 HB2 0.23 -0.15 0.13 -0.04 1.64 1.80 2zmvA1 LEU 39 HB3 0.15 0.06 -0.01 -0.04 1.64 1.80 2zmvA1 LEU 39 HG 0.04 0.09 -0.15 -0.04 1.64 1.59 2zmvA1 LEU 39 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.80 2zmvA1 LEU 39 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 2zmvA1 LEU 40 H 0.06 0.21 0.23 -0.55 8.37 8.33 2zmvA1 LEU 40 HA 0.06 0.33 1.07 -0.75 4.35 5.05 2zmvA1 LEU 40 HB2 0.06 -0.05 0.01 -0.04 1.64 1.63 2zmvA1 LEU 40 HB3 0.07 0.00 -0.09 -0.04 1.64 1.58 2zmvA1 LEU 40 HG 0.06 -0.06 -0.52 -0.04 1.64 1.07 2zmvA1 LEU 40 HD13 0.10 -0.00 -0.14 -0.04 0.93 0.85 2zmvA1 LEU 40 HD23 0.16 0.02 -0.35 -0.04 0.89 0.68 2zmvA1 LYS 41 H 0.05 0.62 0.32 -0.55 8.42 8.86 2zmvA1 LYS 41 HA 0.04 0.09 0.84 -0.75 4.32 4.54 2zmvA1 LYS 41 HB2 0.04 0.05 0.04 -0.04 1.87 1.95 2zmvA1 LYS 41 HB3 0.05 0.00 -0.14 -0.04 1.79 1.67 2zmvA1 LYS 41 HG2 0.04 0.04 -0.04 -0.04 1.46 1.46 2zmvA1 LYS 41 HG3 0.08 -0.01 -0.23 -0.04 1.46 1.25 2zmvA1 LYS 41 HD2 0.05 0.02 -0.09 -0.04 1.69 1.63 2zmvA1 LYS 41 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 2zmvA1 LYS 41 HE2 -0.01 0.03 -0.16 -0.04 2.99 2.80 2zmvA1 LYS 41 HE3 0.13 -0.01 -0.12 -0.04 2.99 2.95 2zmvA1 LEU 42 H 0.02 0.12 0.15 -0.55 8.37 8.11 2zmvA1 LEU 42 HA 0.03 0.22 0.71 -0.75 4.35 4.55 2zmvA1 LEU 42 HB2 -0.01 0.01 0.17 -0.04 1.64 1.77 2zmvA1 LEU 42 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.47 2zmvA1 LEU 42 HG -0.02 -0.03 -0.01 -0.04 1.64 1.54 2zmvA1 LEU 42 HD13 -0.05 -0.00 0.00 -0.04 0.93 0.84 2zmvA1 LEU 42 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.66 2zmvA1 HIS 43 H 0.09 0.66 0.19 -0.55 8.41 8.81 2zmvA1 HIS 43 HA -0.01 0.09 0.78 -0.75 4.63 4.74 2zmvA1 HIS 43 HB2 -0.01 0.04 -0.19 -0.04 3.26 3.06 2zmvA1 HIS 43 HB3 -0.00 0.05 0.13 -0.04 3.20 3.33 2zmvA1 HIS 43 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.89 2zmvA1 HIS 43 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 2zmvA1 ASP 44 H -0.03 0.17 0.06 -0.55 8.40 8.05 2zmvA1 ASP 44 HA 0.02 0.02 0.37 -0.75 4.63 4.28 2zmvA1 ASP 44 HB2 0.17 0.17 -0.08 -0.04 2.71 2.94 2zmvA1 ASP 44 HB3 0.06 -0.01 0.17 -0.04 2.70 2.87 2zmvA1 GLU 45 H 0.00 0.04 -0.13 -0.55 8.60 7.97 2zmvA1 GLU 45 HA -0.03 -0.04 0.16 -0.75 4.29 3.63 2zmvA1 GLU 45 HB2 0.00 0.11 -0.18 -0.04 2.09 1.99 2zmvA1 GLU 45 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.97 2zmvA1 GLU 45 HG2 0.00 -0.06 -0.09 -0.04 2.34 2.15 2zmvA1 GLU 45 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 2zmvA1 ARG 46 H 0.04 0.12 -0.74 -0.55 8.46 7.34 2zmvA1 ARG 46 HA 0.01 0.25 0.81 -0.75 4.34 4.65 2zmvA1 ARG 46 HB2 0.03 0.03 0.10 -0.04 1.90 2.02 2zmvA1 ARG 46 HB3 0.02 -0.03 0.03 -0.04 1.80 1.79 2zmvA1 ARG 46 HG2 0.01 -0.04 0.07 -0.04 1.67 1.67 2zmvA1 ARG 46 HG3 0.02 0.30 -0.07 -0.04 1.67 1.88 2zmvA1 ARG 46 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 2zmvA1 ARG 46 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 2zmvA1 VAL 47 H 0.02 0.31 0.12 -0.55 8.24 8.13 2zmvA1 VAL 47 HA 0.04 0.14 0.77 -0.75 4.13 4.33 2zmvA1 VAL 47 HB 0.04 0.04 0.20 -0.04 2.12 2.35 2zmvA1 VAL 47 HG13 0.07 -0.01 -0.17 -0.04 0.97 0.81 2zmvA1 VAL 47 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.86 2zmvA1 LEU 48 H 0.06 0.59 0.31 -0.55 8.37 8.79 2zmvA1 LEU 48 HA 0.09 0.23 0.93 -0.75 4.35 4.84 2zmvA1 LEU 48 HB2 0.03 -0.06 -0.02 -0.04 1.64 1.55 2zmvA1 LEU 48 HB3 0.00 0.10 -0.06 -0.04 1.64 1.63 2zmvA1 LEU 48 HG 0.03 0.02 -0.09 -0.04 1.64 1.56 2zmvA1 LEU 48 HD13 -0.16 -0.00 -0.04 -0.04 0.93 0.69 2zmvA1 LEU 48 HD23 0.00 0.03 -0.20 -0.04 0.89 0.68 2zmvA1 VAL 49 H 0.06 0.76 0.24 -0.55 8.24 8.76 2zmvA1 VAL 49 HA 0.01 0.14 0.76 -0.75 4.13 4.29 2zmvA1 VAL 49 HB -0.05 -0.10 0.21 -0.04 2.12 2.14 2zmvA1 VAL 49 HG13 -0.09 -0.03 -0.22 -0.04 0.97 0.59 2zmvA1 VAL 49 HG23 -0.14 0.02 -0.11 -0.04 0.95 0.67 2zmvA1 ALA 50 H -0.00 0.60 0.34 -0.55 8.40 8.79 2zmvA1 ALA 50 HA -0.21 0.13 0.64 -0.75 4.34 4.15 2zmvA1 ALA 50 HB3 -0.11 -0.02 -0.02 -0.04 1.41 1.22 2zmvA1 PHE 51 H 0.10 0.18 0.18 -0.55 8.34 8.24 2zmvA1 PHE 51 HA -0.02 0.22 0.86 -0.75 4.62 4.93 2zmvA1 PHE 51 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.09 2zmvA1 PHE 51 HB3 -0.01 -0.04 0.10 -0.04 3.06 3.07 2zmvA1 PHE 51 HD2 -0.00 -0.04 -0.04 -0.04 7.28 7.16 2zmvA1 PHE 51 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 2zmvA1 PHE 51 HZ 0.00 0.01 -0.04 -0.04 7.32 7.24 2zmvA1 GLY 52 H 0.19 0.12 0.10 -0.55 8.43 8.29 2zmvA1 GLY 52 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 2zmvA1 GLY 52 HA3 0.06 0.12 0.33 -0.51 4.01 4.00 2zmvA1 GLN 53 H 0.02 0.08 -0.00 -0.55 8.47 8.02 2zmvA1 GLN 53 HA -0.02 0.12 0.46 -0.75 4.36 4.16 2zmvA1 GLN 53 HB2 -0.03 -0.11 0.08 -0.04 2.15 2.05 2zmvA1 GLN 53 HB3 -0.00 -0.01 0.20 -0.04 2.02 2.16 2zmvA1 GLN 53 HG2 -0.01 0.21 -0.03 -0.04 2.40 2.53 2zmvA1 GLN 53 HG3 -0.04 -0.15 0.23 -0.04 2.39 2.39 2zmvA1 GLN 53 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.90 2zmvA1 GLN 53 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.64 2zmvA1 ARG 54 H 0.00 0.32 -0.00 -0.55 8.46 8.23 2zmvA1 ARG 54 HA 0.01 0.08 0.54 -0.75 4.34 4.21 2zmvA1 ARG 54 HB2 0.03 -0.01 -0.01 -0.04 1.90 1.87 2zmvA1 ARG 54 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2zmvA1 ARG 54 HG2 0.03 0.03 -0.12 -0.04 1.67 1.57 2zmvA1 ARG 54 HG3 0.06 0.06 0.01 -0.04 1.67 1.75 2zmvA1 ARG 54 HD2 0.01 -0.01 0.01 -0.04 3.22 3.20 2zmvA1 ARG 54 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.09 2zmvA1 ASP 55 H -0.00 0.10 0.11 -0.55 8.40 8.05 2zmvA1 ASP 55 HA 0.00 0.04 0.31 -0.75 4.63 4.22 2zmvA1 ASP 55 HB2 -0.01 -0.02 0.20 -0.04 2.71 2.83 2zmvA1 ASP 55 HB3 -0.01 0.04 0.07 -0.04 2.70 2.76 2zmvA1 GLY 56 H 0.02 0.20 0.12 -0.55 8.43 8.22 2zmvA1 GLY 56 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 2zmvA1 GLY 56 HA3 0.02 0.11 0.80 -0.51 4.01 4.43 2zmvA1 ILE 57 H 0.02 0.18 -0.15 -0.55 8.25 7.75 2zmvA1 ILE 57 HA 0.16 0.05 0.41 -0.75 4.18 4.05 2zmvA1 ILE 57 HB -0.08 0.03 -0.05 -0.04 1.89 1.75 2zmvA1 ILE 57 HG12 0.04 -0.03 -0.11 -0.04 1.49 1.34 2zmvA1 ILE 57 HG13 0.02 -0.02 -0.08 -0.04 1.21 1.09 2zmvA1 ILE 57 HG23 -0.25 -0.01 -0.01 -0.04 0.93 0.61 2zmvA1 ILE 57 HD13 -0.02 0.00 -0.10 -0.04 0.88 0.72 2zmvA1 ARG 58 H 0.30 0.14 0.14 -0.55 8.46 8.48 2zmvA1 ARG 58 HA -0.07 0.15 0.80 -0.75 4.34 4.46 2zmvA1 ARG 58 HB2 -0.75 -0.06 -0.03 -0.04 1.90 1.02 2zmvA1 ARG 58 HB3 -0.24 0.07 -0.08 -0.04 1.80 1.50 2zmvA1 ARG 58 HG2 -0.04 0.05 -0.10 -0.04 1.67 1.53 2zmvA1 ARG 58 HG3 0.06 0.06 -0.45 -0.04 1.67 1.29 2zmvA1 ARG 58 HD2 -0.04 -0.03 -0.07 -0.04 3.22 3.04 2zmvA1 ARG 58 HD3 -0.09 -0.00 -0.06 -0.04 3.22 3.03 2zmvA1 VAL 59 H -0.10 0.13 0.02 -0.55 8.24 7.74 2zmvA1 VAL 59 HA -0.11 0.08 0.29 -0.75 4.13 3.64 2zmvA1 VAL 59 HB -0.10 -0.05 0.15 -0.04 2.12 2.07 2zmvA1 VAL 59 HG13 -0.19 0.02 -0.07 -0.04 0.97 0.70 2zmvA1 VAL 59 HG23 -0.06 -0.03 -0.22 -0.04 0.95 0.60 2zmvA1 GLY 60 H -0.08 0.26 0.37 -0.55 8.43 8.43 2zmvA1 GLY 60 HA2 -0.08 -0.01 0.38 -0.51 4.01 3.79 2zmvA1 GLY 60 HA3 -0.12 0.12 0.71 -0.51 4.01 4.21 2zmvA1 HIS 61 H -0.10 0.51 0.15 -0.55 8.41 8.43 2zmvA1 HIS 61 HA 0.04 0.13 0.56 -0.75 4.63 4.61 2zmvA1 HIS 61 HB2 0.01 0.05 0.21 -0.04 3.26 3.49 2zmvA1 HIS 61 HB3 0.18 -0.06 0.12 -0.04 3.20 3.40 2zmvA1 HIS 61 HD2 0.04 0.07 -0.32 -0.04 6.97 6.71 2zmvA1 HIS 61 HE1 0.02 0.14 -0.03 -0.04 7.75 7.84 2zmvA1 ALA 62 H 0.19 0.62 0.36 -0.55 8.40 9.03 2zmvA1 ALA 62 HA 0.16 0.20 1.07 -0.75 4.34 5.02 2zmvA1 ALA 62 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 2zmvA1 VAL 63 H 0.12 0.65 0.28 -0.55 8.24 8.74 2zmvA1 VAL 63 HA -0.43 0.11 0.71 -0.75 4.13 3.77 2zmvA1 VAL 63 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 2zmvA1 VAL 63 HG13 -0.16 -0.00 -0.20 -0.04 0.97 0.57 2zmvA1 VAL 63 HG23 0.26 0.00 -0.11 -0.04 0.95 1.06 2zmvA1 LEU 64 H -0.24 0.57 0.36 -0.55 8.37 8.52 2zmvA1 LEU 64 HA -0.04 0.13 0.56 -0.75 4.35 4.25 2zmvA1 LEU 64 HB2 -0.08 -0.07 -0.05 -0.04 1.64 1.40 2zmvA1 LEU 64 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.47 2zmvA1 LEU 64 HG -0.01 0.13 -0.18 -0.04 1.64 1.54 2zmvA1 LEU 64 HD13 -0.01 -0.03 -0.39 -0.04 0.93 0.47 2zmvA1 LEU 64 HD23 0.02 0.05 -0.16 -0.04 0.89 0.75 2zmvA1 ALA 65 H -0.16 0.21 0.24 -0.55 8.40 8.14 2zmvA1 ALA 65 HA -0.04 0.22 0.89 -0.75 4.34 4.65 2zmvA1 ALA 65 HB3 -0.04 -0.00 -0.17 -0.04 1.41 1.16 2zmvA1 ILE 66 H -0.02 0.61 0.15 -0.55 8.25 8.44 2zmvA1 ILE 66 HA 0.01 0.19 0.99 -0.75 4.18 4.62 2zmvA1 ILE 66 HB 0.00 -0.06 0.06 -0.04 1.89 1.85 2zmvA1 ILE 66 HG12 0.03 0.06 -0.07 -0.04 1.49 1.47 2zmvA1 ILE 66 HG13 -0.02 -0.03 -0.51 -0.04 1.21 0.61 2zmvA1 ILE 66 HG23 0.12 0.02 -0.13 -0.04 0.93 0.89 2zmvA1 ILE 66 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.71 2zmvA1 ASN 67 H 0.06 0.81 0.29 -0.55 8.53 9.15 2zmvA1 ASN 67 HA 0.05 0.01 0.30 -0.75 4.76 4.36 2zmvA1 ASN 67 HB2 0.06 0.03 0.26 -0.04 2.88 3.18 2zmvA1 ASN 67 HB3 0.09 -0.13 0.24 -0.04 2.79 2.95 2zmvA1 ASN 67 HD21 0.15 0.01 -0.07 -0.04 7.03 7.08 2zmvA1 ASN 67 HD22 0.13 -0.01 0.03 -0.04 7.74 7.85 2zmvA1 GLY 68 H 0.01 0.04 -0.51 -0.55 8.43 7.42 2zmvA1 GLY 68 HA2 0.00 -0.01 0.22 -0.51 4.01 3.71 2zmvA1 GLY 68 HA3 0.01 0.18 0.62 -0.51 4.01 4.30 2zmvA1 MET 69 H 0.01 0.47 -0.31 -0.55 8.47 8.09 2zmvA1 MET 69 HA -0.00 0.09 0.60 -0.75 4.52 4.46 2zmvA1 MET 69 HB2 -0.00 0.03 0.09 -0.04 2.15 2.22 2zmvA1 MET 69 HB3 -0.01 -0.01 0.07 -0.04 2.03 2.04 2zmvA1 MET 69 HG2 0.01 0.05 -0.06 -0.04 2.63 2.59 2zmvA1 MET 69 HG3 0.00 -0.01 0.01 -0.04 2.56 2.52 2zmvA1 MET 69 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08 2zmvA1 ASP 70 H -0.00 0.13 0.18 -0.55 8.40 8.16 2zmvA1 ASP 70 HA -0.01 0.11 0.51 -0.75 4.63 4.49 2zmvA1 ASP 70 HB2 -0.00 -0.04 0.16 -0.04 2.71 2.79 2zmvA1 ASP 70 HB3 0.00 0.06 -0.02 -0.04 2.70 2.70 2zmvA1 VAL 71 H -0.01 0.40 0.30 -0.55 8.24 8.38 2zmvA1 VAL 71 HA -0.00 0.12 0.86 -0.75 4.13 4.36 2zmvA1 VAL 71 HB -0.01 0.18 -0.14 -0.04 2.12 2.11 2zmvA1 VAL 71 HG13 -0.02 -0.07 -0.14 -0.04 0.97 0.69 2zmvA1 VAL 71 HG23 -0.03 0.05 -0.20 -0.04 0.95 0.73 2zmvA1 ASN 72 H 0.03 0.31 0.08 -0.55 8.53 8.39 2zmvA1 ASN 72 HA 0.01 0.18 0.95 -0.75 4.76 5.15 2zmvA1 ASN 72 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 2zmvA1 ASN 72 HB3 0.03 -0.03 -0.00 -0.04 2.79 2.75 2zmvA1 ASN 72 HD21 0.01 -0.00 -0.07 -0.04 7.03 6.93 2zmvA1 ASN 72 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 2zmvA1 GLY 73 H 0.01 0.19 0.18 -0.55 8.43 8.27 2zmvA1 GLY 73 HA2 0.00 0.20 0.47 -0.51 4.01 4.18 2zmvA1 GLY 73 HA3 0.03 -0.07 0.55 -0.51 4.01 4.00 2zmvA1 ARG 74 H -0.11 0.11 0.26 -0.55 8.46 8.17 2zmvA1 ARG 74 HA -0.12 0.21 0.73 -0.75 4.34 4.40 2zmvA1 ARG 74 HB2 -0.24 -0.10 0.10 -0.04 1.90 1.63 2zmvA1 ARG 74 HB3 -0.16 -0.01 -0.15 -0.04 1.80 1.43 2zmvA1 ARG 74 HG2 -0.43 0.03 0.00 -0.04 1.67 1.23 2zmvA1 ARG 74 HG3 -1.29 0.02 -0.20 -0.04 1.67 0.15 2zmvA1 ARG 74 HD2 -0.27 -0.06 -0.01 -0.04 3.22 2.84 2zmvA1 ARG 74 HD3 -0.17 -0.03 -0.03 -0.04 3.22 2.95 2zmvA1 TYR 75 H 0.02 0.42 0.13 -0.55 8.29 8.31 2zmvA1 TYR 75 HA -0.03 0.15 0.84 -0.75 4.56 4.76 2zmvA1 TYR 75 HB2 -0.03 0.11 0.02 -0.04 3.06 3.13 2zmvA1 TYR 75 HB3 -0.04 -0.06 -0.15 -0.04 2.98 2.69 2zmvA1 TYR 75 HD2 -0.02 -0.01 -0.25 -0.04 7.15 6.83 2zmvA1 TYR 75 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2zmvA1 THR 76 H 0.04 0.39 0.18 -0.55 8.28 8.34 2zmvA1 THR 76 HA -0.03 0.15 0.40 -0.75 4.39 4.16 2zmvA1 THR 76 HB -0.13 -0.09 0.17 -0.04 4.32 4.23 2zmvA1 THR 76 HG23 -0.20 0.06 -0.06 -0.04 1.22 0.98 2zmvA1 ALA 77 H -0.04 0.14 0.07 -0.55 8.40 8.02 2zmvA1 ALA 77 HA -0.01 0.18 0.55 -0.75 4.34 4.31 2zmvA1 ALA 77 HB3 -0.02 0.03 0.06 -0.04 1.41 1.43 2zmvA1 ASP 78 H -0.07 -0.06 -0.18 -0.55 8.40 7.53 2zmvA1 ASP 78 HA -0.04 0.16 0.58 -0.75 4.63 4.57 2zmvA1 ASP 78 HB2 -0.12 -0.15 0.08 -0.04 2.71 2.48 2zmvA1 ASP 78 HB3 -0.06 0.06 -0.08 -0.04 2.70 2.57 2zmvA1 GLY 79 H -0.06 -0.24 -0.06 -0.55 8.43 7.52 2zmvA1 GLY 79 HA2 -0.04 0.10 0.15 -0.51 4.01 3.71 2zmvA1 GLY 79 HA3 -0.08 0.23 0.80 -0.51 4.01 4.46 2zmvA1 LYS 80 H -0.06 -0.12 0.15 -0.55 8.42 7.84 2zmvA1 LYS 80 HA 0.05 0.23 0.88 -0.75 4.32 4.74 2zmvA1 LYS 80 HB2 -0.21 -0.06 0.02 -0.04 1.87 1.57 2zmvA1 LYS 80 HB3 0.00 0.13 -0.03 -0.04 1.79 1.86 2zmvA1 LYS 80 HG2 -0.00 0.07 -0.04 -0.04 1.46 1.45 2zmvA1 LYS 80 HG3 -0.05 -0.07 -0.26 -0.04 1.46 1.03 2zmvA1 LYS 80 HD2 -0.06 -0.03 -0.04 -0.04 1.69 1.52 2zmvA1 LYS 80 HD3 0.07 0.07 -0.02 -0.04 1.68 1.77 2zmvA1 LYS 80 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2zmvA1 LYS 80 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 2zmvA1 GLU 81 H 0.13 0.17 0.09 -0.55 8.60 8.45 2zmvA1 GLU 81 HA -0.01 0.21 0.50 -0.75 4.29 4.23 2zmvA1 GLU 81 HB2 0.12 0.07 0.10 -0.04 2.09 2.35 2zmvA1 GLU 81 HB3 0.05 -0.05 0.10 -0.04 1.99 2.04 2zmvA1 GLU 81 HG2 -0.05 -0.28 -0.07 -0.04 2.34 1.89 2zmvA1 GLU 81 HG3 -0.23 0.15 0.08 -0.04 2.34 2.30 2zmvA1 VAL 82 H -0.08 0.63 0.26 -0.55 8.24 8.50 2zmvA1 VAL 82 HA 0.04 0.08 0.22 -0.75 4.13 3.72 2zmvA1 VAL 82 HB -0.03 -0.07 0.10 -0.04 2.12 2.08 2zmvA1 VAL 82 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 2zmvA1 VAL 82 HG23 -0.03 0.06 -0.23 -0.04 0.95 0.71 2zmvA1 LEU 83 H -0.01 0.10 -0.10 -0.55 8.37 7.81 2zmvA1 LEU 83 HA 0.02 0.10 0.43 -0.75 4.35 4.15 2zmvA1 LEU 83 HB2 0.00 -0.01 0.04 -0.04 1.64 1.63 2zmvA1 LEU 83 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 2zmvA1 LEU 83 HG -0.01 -0.06 0.01 -0.04 1.64 1.55 2zmvA1 LEU 83 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 2zmvA1 LEU 83 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 2zmvA1 GLU 84 H 0.03 0.05 -0.35 -0.55 8.60 7.78 2zmvA1 GLU 84 HA 0.01 0.11 0.47 -0.75 4.29 4.14 2zmvA1 GLU 84 HB2 0.05 -0.03 0.10 -0.04 2.09 2.17 2zmvA1 GLU 84 HB3 0.04 0.04 0.19 -0.04 1.99 2.22 2zmvA1 GLU 84 HG2 0.02 0.06 -0.00 -0.04 2.34 2.37 2zmvA1 GLU 84 HG3 0.02 -0.11 -0.01 -0.04 2.34 2.20 2zmvA1 TYR 85 H 0.06 0.09 -0.82 -0.55 8.29 7.07 2zmvA1 TYR 85 HA -0.08 0.10 0.61 -0.75 4.56 4.44 2zmvA1 TYR 85 HB2 -0.02 -0.01 -0.31 -0.04 3.06 2.68 2zmvA1 TYR 85 HB3 -0.03 0.12 -0.14 -0.04 2.98 2.89 2zmvA1 TYR 85 HD2 -0.03 0.03 -0.07 -0.04 7.15 7.04 2zmvA1 TYR 85 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.74 2zmvA1 LEU 86 H -0.06 0.09 0.10 -0.55 8.37 7.96 2zmvA1 LEU 86 HA -0.41 0.26 0.90 -0.75 4.35 4.34 2zmvA1 LEU 86 HB2 -0.06 0.00 0.22 -0.04 1.64 1.76 2zmvA1 LEU 86 HB3 -0.26 -0.03 0.12 -0.04 1.64 1.43 2zmvA1 LEU 86 HG 0.06 0.11 -0.12 -0.04 1.64 1.65 2zmvA1 LEU 86 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 2zmvA1 LEU 86 HD23 0.08 0.01 -0.03 -0.04 0.89 0.90 2zmvA1 GLY 87 H -0.10 0.13 0.11 -0.55 8.43 8.02 2zmvA1 GLY 87 HA2 0.11 0.16 0.58 -0.51 4.01 4.35 2zmvA1 GLY 87 HA3 -0.00 -0.02 0.39 -0.51 4.01 3.87 2zmvA1 ASN 88 H -0.55 0.54 -0.68 -0.55 8.53 7.30 2zmvA1 ASN 88 HA -0.29 0.13 0.62 -0.75 4.76 4.47 2zmvA1 ASN 88 HB2 -0.40 -0.08 -0.27 -0.04 2.88 2.09 2zmvA1 ASN 88 HB3 -0.63 0.42 0.13 -0.04 2.79 2.67 2zmvA1 ASN 88 HD21 -0.11 -0.02 0.01 -0.04 7.03 6.86 2zmvA1 ASN 88 HD22 -0.15 0.07 -0.03 -0.04 7.74 7.58 2zmvA1 PRO 89 HA 0.04 0.11 0.33 -0.51 4.44 4.41 2zmvA1 PRO 89 HB2 -0.02 0.03 -0.05 -0.04 2.28 2.20 2zmvA1 PRO 89 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 2zmvA1 PRO 89 HG2 -0.08 -0.02 0.06 -0.04 2.03 1.94 2zmvA1 PRO 89 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2zmvA1 PRO 89 HD2 -0.17 0.05 0.24 -0.04 3.68 3.76 2zmvA1 PRO 89 HD3 -0.09 0.25 0.21 -0.04 3.65 3.98 2zmvA1 ALA 90 H -0.24 0.01 -0.26 -0.55 8.40 7.36 2zmvA1 ALA 90 HA -0.07 0.16 0.74 -0.75 4.34 4.42 2zmvA1 ALA 90 HB3 -0.08 -0.01 0.00 -0.04 1.41 1.28 2zmvA1 ASN 91 H -0.38 -0.05 -0.23 -0.55 8.53 7.33 2zmvA1 ASN 91 HA -0.15 0.21 1.01 -0.75 4.76 5.07 2zmvA1 ASN 91 HB2 -0.23 -0.05 -0.05 -0.04 2.88 2.51 2zmvA1 ASN 91 HB3 -0.61 0.01 0.11 -0.04 2.79 2.25 2zmvA1 ASN 91 HD21 -0.27 -0.06 -0.09 -0.04 7.03 6.57 2zmvA1 ASN 91 HD22 -2.28 0.04 0.00 -0.04 7.74 5.46 2zmvA1 TYR 92 H 0.02 0.14 0.05 -0.55 8.29 7.96 2zmvA1 TYR 92 HA -0.13 0.20 0.84 -0.75 4.56 4.71 2zmvA1 TYR 92 HB2 0.03 0.01 -0.04 -0.04 3.06 3.02 2zmvA1 TYR 92 HB3 0.13 -0.08 -0.05 -0.04 2.98 2.95 2zmvA1 TYR 92 HD2 -0.15 -0.03 0.02 -0.04 7.15 6.95 2zmvA1 TYR 92 HE2 -0.10 -0.10 -0.06 -0.04 6.85 6.56 2zmvA1 PRO 93 HA 0.22 0.19 0.73 -0.51 4.44 5.06 2zmvA1 PRO 93 HB2 0.09 0.00 0.09 -0.04 2.28 2.43 2zmvA1 PRO 93 HB3 0.11 0.03 0.14 -0.04 2.02 2.26 2zmvA1 PRO 93 HG2 0.08 0.02 0.20 -0.04 2.03 2.30 2zmvA1 PRO 93 HG3 0.09 0.06 0.12 -0.04 2.03 2.26 2zmvA1 PRO 93 HD2 0.10 -0.15 0.25 -0.04 3.68 3.84 2zmvA1 PRO 93 HD3 0.18 0.19 0.17 -0.04 3.65 4.15 2zmvA1 VAL 94 H 0.26 0.45 0.39 -0.55 8.24 8.79 2zmvA1 VAL 94 HA 0.15 0.08 0.80 -0.75 4.13 4.41 2zmvA1 VAL 94 HB 0.36 0.03 -0.03 -0.04 2.12 2.44 2zmvA1 VAL 94 HG13 0.19 -0.03 -0.12 -0.04 0.97 0.97 2zmvA1 VAL 94 HG23 0.14 0.01 -0.40 -0.04 0.95 0.66 2zmvA1 SER 95 H 0.12 0.15 0.21 -0.55 8.46 8.39 2zmvA1 SER 95 HA 0.16 0.18 1.00 -0.75 4.49 5.07 2zmvA1 SER 95 HB2 0.05 0.05 -0.09 -0.04 3.95 3.92 2zmvA1 SER 95 HB3 0.05 0.02 0.03 -0.04 3.93 3.99 2zmvA1 ILE 96 H 0.23 0.51 0.26 -0.55 8.25 8.70 2zmvA1 ILE 96 HA 0.00 0.12 1.03 -0.75 4.18 4.57 2zmvA1 ILE 96 HB 0.50 0.00 0.05 -0.04 1.89 2.40 2zmvA1 ILE 96 HG12 0.07 0.03 -0.03 -0.04 1.49 1.52 2zmvA1 ILE 96 HG13 0.25 -0.09 -0.71 -0.04 1.21 0.62 2zmvA1 ILE 96 HG23 -0.75 0.05 -0.11 -0.04 0.93 0.08 2zmvA1 ILE 96 HD13 0.13 0.00 -0.10 -0.04 0.88 0.86 2zmvA1 ARG 97 H -0.18 0.36 0.25 -0.55 8.46 8.34 2zmvA1 ARG 97 HA -0.02 0.31 1.07 -0.75 4.34 4.95 2zmvA1 ARG 97 HB2 -0.10 -0.15 0.17 -0.04 1.90 1.78 2zmvA1 ARG 97 HB3 -0.05 0.07 0.05 -0.04 1.80 1.83 2zmvA1 ARG 97 HG2 -0.01 0.08 -0.06 -0.04 1.67 1.65 2zmvA1 ARG 97 HG3 -0.02 -0.12 -0.14 -0.04 1.67 1.34 2zmvA1 ARG 97 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.04 2zmvA1 ARG 97 HD3 -0.02 0.04 -0.06 -0.04 3.22 3.14 2zmvA1 PHE 98 H 0.10 0.80 0.45 -0.55 8.34 9.13 2zmvA1 PHE 98 HA -0.00 0.36 1.08 -0.75 4.62 5.30 2zmvA1 PHE 98 HB2 0.01 -0.05 0.03 -0.04 3.15 3.09 2zmvA1 PHE 98 HB3 0.00 -0.03 0.04 -0.04 3.06 3.03 2zmvA1 PHE 98 HD2 0.11 0.06 -0.36 -0.04 7.28 7.05 2zmvA1 PHE 98 HE2 0.24 0.00 -0.18 -0.04 7.38 7.39 2zmvA1 PHE 98 HZ -0.04 -0.01 -0.16 -0.04 7.32 7.07 2zmvA1 GLY 99 H 0.08 0.45 0.35 -0.55 8.43 8.76 2zmvA1 GLY 99 HA2 -0.64 0.03 0.44 -0.51 4.01 3.32 2zmvA1 GLY 99 HA3 -0.11 0.11 0.61 -0.51 4.01 4.12 2zmvA1 ARG 100 H 0.05 0.15 0.19 -0.55 8.46 8.29 2zmvA1 ARG 100 HA 0.15 0.06 0.53 -0.75 4.34 4.33 2zmvA1 ARG 100 HB2 0.11 -0.01 0.16 -0.04 1.90 2.13 2zmvA1 ARG 100 HB3 0.07 0.13 0.06 -0.04 1.80 2.02 2zmvA1 ARG 100 HG2 0.12 -0.01 0.08 -0.04 1.67 1.82 2zmvA1 ARG 100 HG3 0.13 -0.06 0.13 -0.04 1.67 1.83 2zmvA1 ARG 100 HD2 0.06 0.03 0.06 -0.04 3.22 3.32 2zmvA1 ARG 100 HD3 0.07 -0.02 0.06 -0.04 3.22 3.29 2zmvA1 PRO 101 HA 0.04 0.04 0.47 -0.51 4.44 4.48 2zmvA1 PRO 101 HB2 0.00 0.10 -0.02 -0.04 2.28 2.33 2zmvA1 PRO 101 HB3 0.02 -0.02 0.14 -0.04 2.02 2.11 2zmvA1 PRO 101 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2zmvA1 PRO 101 HG3 0.04 0.03 0.13 -0.04 2.03 2.19 2zmvA1 PRO 101 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 2zmvA1 PRO 101 HD3 0.09 0.11 0.34 -0.04 3.65 4.16 2zmvA1 ARG 102 H 0.02 0.05 0.16 -0.55 8.46 8.13 2zmvA1 ARG 102 HA 0.03 0.21 0.56 -0.75 4.34 4.39 2zmvA1 ARG 102 HB2 -0.00 -0.05 0.09 -0.04 1.90 1.89 2zmvA1 ARG 102 HB3 -0.00 0.01 0.04 -0.04 1.80 1.80 2zmvA1 ARG 102 HG2 0.06 0.09 0.09 -0.04 1.67 1.87 2zmvA1 ARG 102 HG3 0.03 -0.01 0.12 -0.04 1.67 1.77 2zmvA1 ARG 102 HD2 0.02 -0.03 0.06 -0.04 3.22 3.22 2zmvA1 ARG 102 HD3 0.03 -0.04 0.00 -0.04 3.22 3.18 2zmvA1 LEU 103 H -0.06 0.19 0.16 -0.55 8.37 8.11 2zmvA1 LEU 103 HA -0.04 0.00 0.42 -0.75 4.35 3.98 2zmvA1 LEU 103 HB2 -0.20 0.10 0.14 -0.04 1.64 1.63 2zmvA1 LEU 103 HB3 -0.41 -0.04 0.13 -0.04 1.64 1.28 2zmvA1 LEU 103 HG -0.44 -0.01 -0.09 -0.04 1.64 1.05 2zmvA1 LEU 103 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.54 2zmvA1 LEU 103 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.67 2zmvA1 THR 104 H -0.06 0.04 0.17 -0.55 8.28 7.88 2zmvA1 THR 104 HA -0.08 0.29 0.68 -0.75 4.39 4.52 2zmvA1 THR 104 HB -0.03 -0.07 0.18 -0.04 4.32 4.36 2zmvA1 THR 104 HG23 -0.02 0.07 0.03 -0.04 1.22 1.27 2zmvA1 SER 105 H -0.06 0.20 0.16 -0.55 8.46 8.22 2zmvA1 SER 105 HA -0.11 0.16 0.51 -0.75 4.49 4.30 2zmvA1 SER 105 HB2 -0.04 -0.03 0.17 -0.04 3.95 4.01 2zmvA1 SER 105 HB3 -0.05 0.05 -0.01 -0.04 3.93 3.88 2zmvA1 ASN 106 H -0.04 0.12 -0.00 -0.55 8.53 8.07 2zmvA1 ASN 106 HA -0.03 0.11 0.33 -0.75 4.76 4.42 2zmvA1 ASN 106 HB2 -0.01 -0.04 0.08 -0.04 2.88 2.88 2zmvA1 ASN 106 HB3 -0.00 0.07 -0.03 -0.04 2.79 2.79 2zmvA1 ASN 106 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2zmvA1 ASN 106 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 2zmvA1 GLU 107 H -0.06 0.05 -0.29 -0.55 8.60 7.75 2zmvA1 GLU 107 HA -0.08 0.07 0.41 -0.75 4.29 3.94 2zmvA1 GLU 107 HB2 -0.15 0.02 0.07 -0.04 2.09 1.99 2zmvA1 GLU 107 HB3 -0.39 0.06 -0.05 -0.04 1.99 1.57 2zmvA1 GLU 107 HG2 0.14 0.03 0.01 -0.04 2.34 2.48 2zmvA1 GLU 107 HG3 0.02 -0.07 0.02 -0.04 2.34 2.26 2zmvA1 LYS 108 H -0.19 0.49 -0.18 -0.55 8.42 7.99 2zmvA1 LYS 108 HA -0.21 -0.00 0.38 -0.75 4.32 3.73 2zmvA1 LYS 108 HB2 -0.15 0.10 0.20 -0.04 1.87 1.98 2zmvA1 LYS 108 HB3 -0.12 -0.03 0.00 -0.04 1.79 1.60 2zmvA1 LYS 108 HG2 -0.25 -0.05 -0.01 -0.04 1.46 1.11 2zmvA1 LYS 108 HG3 -0.30 0.13 -0.02 -0.04 1.46 1.24 2zmvA1 LYS 108 HD2 -0.20 -0.02 -0.05 -0.04 1.69 1.39 2zmvA1 LYS 108 HD3 -0.55 -0.02 -0.07 -0.04 1.68 1.00 2zmvA1 LYS 108 HE2 -0.27 0.12 -0.39 -0.04 2.99 2.40 2zmvA1 LYS 108 HE3 -0.17 -0.06 -0.09 -0.04 2.99 2.62 2zmvA1 LEU 109 H -0.08 0.65 -0.19 -0.55 8.37 8.20 2zmvA1 LEU 109 HA -0.04 0.01 0.32 -0.75 4.35 3.88 2zmvA1 LEU 109 HB2 -0.04 0.07 0.07 -0.04 1.64 1.69 2zmvA1 LEU 109 HB3 -0.03 0.06 0.05 -0.04 1.64 1.67 2zmvA1 LEU 109 HG -0.02 -0.02 0.00 -0.04 1.64 1.57 2zmvA1 LEU 109 HD13 -0.04 -0.00 -0.02 -0.04 0.93 0.83 2zmvA1 LEU 109 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 2zmvA1 MET 110 H -0.05 0.63 -0.08 -0.55 8.47 8.42 2zmvA1 MET 110 HA 0.01 0.02 0.49 -0.75 4.52 4.28 2zmvA1 MET 110 HB2 -0.00 -0.03 0.10 -0.04 2.15 2.17 2zmvA1 MET 110 HB3 -0.04 0.12 0.25 -0.04 2.03 2.32 2zmvA1 MET 110 HG2 0.01 0.02 -0.34 -0.04 2.63 2.27 2zmvA1 MET 110 HG3 0.02 -0.01 -0.03 -0.04 2.56 2.49 2zmvA1 MET 110 HE3 0.05 -0.00 -0.00 -0.04 2.10 2.10 2zmvA1 LEU 111 H -0.08 0.59 -0.07 -0.55 8.37 8.26 2zmvA1 LEU 111 HA 0.03 0.02 0.45 -0.75 4.35 4.10 2zmvA1 LEU 111 HB2 -0.09 0.15 0.11 -0.04 1.64 1.77 2zmvA1 LEU 111 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.51 2zmvA1 LEU 111 HG -0.18 0.01 -0.02 -0.04 1.64 1.41 2zmvA1 LEU 111 HD13 -0.56 -0.01 -0.13 -0.04 0.93 0.18 2zmvA1 LEU 111 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 2zmvA1 ALA 112 H 0.01 0.67 -0.10 -0.55 8.40 8.43 2zmvA1 ALA 112 HA 0.17 -0.01 0.40 -0.75 4.34 4.14 2zmvA1 ALA 112 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2zmvA1 SER 113 H 0.05 0.45 -0.34 -0.55 8.46 8.08 2zmvA1 SER 113 HA 0.11 0.01 0.34 -0.75 4.49 4.20 2zmvA1 SER 113 HB2 0.03 0.09 0.13 -0.04 3.95 4.16 2zmvA1 SER 113 HB3 0.05 0.14 0.11 -0.04 3.93 4.19 2zmvA1 MET 114 H 0.10 0.33 -0.24 -0.55 8.47 8.11 2zmvA1 MET 114 HA 0.09 0.07 0.64 -0.75 4.52 4.56 2zmvA1 MET 114 HB2 0.09 0.07 0.20 -0.04 2.15 2.47 2zmvA1 MET 114 HB3 0.10 -0.04 -0.02 -0.04 2.03 2.03 2zmvA1 MET 114 HG2 0.06 -0.01 0.04 -0.04 2.63 2.68 2zmvA1 MET 114 HG3 0.06 0.06 0.03 -0.04 2.56 2.67 2zmvA1 MET 114 HE3 0.05 0.00 -0.16 -0.04 2.10 1.95 2zmvA1 PHE 115 H 0.27 0.78 0.02 -0.55 8.34 8.86 2zmvA1 PHE 115 HA 0.07 0.00 0.29 -0.75 4.62 4.24 2zmvA1 PHE 115 HB2 0.09 0.02 0.05 -0.04 3.15 3.26 2zmvA1 PHE 115 HB3 0.09 0.03 0.10 -0.04 3.06 3.25 2zmvA1 PHE 115 HD2 0.12 -0.03 -0.04 -0.04 7.28 7.29 2zmvA1 PHE 115 HE2 0.14 -0.00 -0.13 -0.04 7.38 7.35 2zmvA1 PHE 115 HZ 0.03 0.01 -0.15 -0.04 7.32 7.17 2zmvA1 HIS 116 H 0.21 0.79 0.00 -0.55 8.41 8.87 2zmvA1 HIS 116 HA -0.12 0.03 0.42 -0.75 4.63 4.21 2zmvA1 HIS 116 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.24 2zmvA1 HIS 116 HB3 0.02 0.11 0.12 -0.04 3.20 3.41 2zmvA1 HIS 116 HD2 0.02 0.03 -0.09 -0.04 6.97 6.89 2zmvA1 HIS 116 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 2zmvA1 SER 117 H 0.08 0.35 -0.41 -0.55 8.46 7.94 2zmvA1 SER 117 HA -0.22 -0.01 0.43 -0.75 4.49 3.94 2zmvA1 SER 117 HB2 0.04 0.15 0.18 -0.04 3.95 4.29 2zmvA1 SER 117 HB3 -0.00 -0.08 0.04 -0.04 3.93 3.85 2zmvA1 LEU 118 H 0.08 0.54 -0.15 -0.55 8.37 8.29 2zmvA1 LEU 118 HA 0.03 -0.02 0.43 -0.75 4.35 4.03 2zmvA1 LEU 118 HB2 0.15 0.00 0.06 -0.04 1.64 1.80 2zmvA1 LEU 118 HB3 0.24 0.12 0.11 -0.04 1.64 2.07 2zmvA1 LEU 118 HG 0.10 0.02 -0.18 -0.04 1.64 1.55 2zmvA1 LEU 118 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2zmvA1 LEU 118 HD23 0.18 -0.02 -0.13 -0.04 0.89 0.88 2zmvA1 PHE 119 H 0.04 0.60 -0.11 -0.55 8.34 8.31 2zmvA1 PHE 119 HA -0.12 -0.01 0.32 -0.75 4.62 4.05 2zmvA1 PHE 119 HB2 -0.40 -0.05 0.07 -0.04 3.15 2.72 2zmvA1 PHE 119 HB3 -0.25 0.14 0.17 -0.04 3.06 3.08 2zmvA1 PHE 119 HD2 -0.14 -0.03 -0.10 -0.04 7.28 6.97 2zmvA1 PHE 119 HE2 -0.05 0.04 -0.06 -0.04 7.38 7.27 2zmvA1 PHE 119 HZ -0.04 -0.00 -0.25 -0.04 7.32 6.99 2zmvA1 ALA 120 H -0.12 0.33 -0.28 -0.55 8.40 7.79 2zmvA1 ALA 120 HA -0.21 0.08 0.42 -0.75 4.34 3.88 2zmvA1 ALA 120 HB3 -0.17 -0.03 0.05 -0.04 1.41 1.23 2zmvA1 ILE 121 H -0.10 0.57 0.02 -0.55 8.25 8.19 2zmvA1 ILE 121 HA -0.07 0.03 0.52 -0.75 4.18 3.90 2zmvA1 ILE 121 HB -0.04 0.07 0.11 -0.04 1.89 1.99 2zmvA1 ILE 121 HG12 -0.03 -0.06 0.02 -0.04 1.49 1.38 2zmvA1 ILE 121 HG13 -0.06 0.04 0.08 -0.04 1.21 1.24 2zmvA1 ILE 121 HG23 -0.03 -0.04 -0.07 -0.04 0.93 0.75 2zmvA1 ILE 121 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.77 2zmvA1 GLY 122 H -0.11 0.48 -0.25 -0.55 8.43 8.01 2zmvA1 GLY 122 HA2 -0.06 -0.18 0.31 -0.51 4.01 3.58 2zmvA1 GLY 122 HA3 -0.12 0.09 0.24 -0.51 4.01 3.70 2zmvA1 SER 123 H -0.05 0.01 0.09 -0.55 8.46 7.96 2zmvA1 SER 123 HA -0.07 0.16 0.53 -0.75 4.49 4.36 2zmvA1 SER 123 HB2 -0.04 -0.09 0.07 -0.04 3.95 3.85 2zmvA1 SER 123 HB3 -0.06 0.23 -0.16 -0.04 3.93 3.90 2zmvA1 GLY 133 HA2 0.08 -0.11 0.22 -0.51 4.01 3.70 2zmvA1 GLY 133 HA3 0.05 -0.01 0.15 -0.51 4.01 3.69 2zmvA1 ILE 134 H 0.08 0.12 0.13 -0.55 8.25 8.03 2zmvA1 ILE 134 HA 0.17 0.33 1.01 -0.75 4.18 4.94 2zmvA1 ILE 134 HB 0.05 -0.06 0.09 -0.04 1.89 1.93 2zmvA1 ILE 134 HG12 0.13 0.05 -0.07 -0.04 1.49 1.55 2zmvA1 ILE 134 HG13 0.05 -0.01 -0.22 -0.04 1.21 0.98 2zmvA1 ILE 134 HG23 0.10 -0.02 -0.23 -0.04 0.93 0.74 2zmvA1 ILE 134 HD13 -0.15 -0.02 -0.05 -0.04 0.88 0.61 2zmvA1 GLU 135 H 0.08 0.72 0.33 -0.55 8.60 9.19 2zmvA1 GLU 135 HA 0.02 0.14 0.91 -0.75 4.29 4.61 2zmvA1 GLU 135 HB2 0.06 0.03 0.07 -0.04 2.09 2.20 2zmvA1 GLU 135 HB3 0.04 0.00 -0.03 -0.04 1.99 1.96 2zmvA1 GLU 135 HG2 0.03 0.01 -0.06 -0.04 2.34 2.27 2zmvA1 GLU 135 HG3 0.04 -0.02 -0.37 -0.04 2.34 1.95 2zmvA1 MET 136 H -0.02 0.23 0.17 -0.55 8.47 8.30 2zmvA1 MET 136 HA -0.12 0.38 1.15 -0.75 4.52 5.18 2zmvA1 MET 136 HB2 -0.10 -0.03 0.04 -0.04 2.15 2.02 2zmvA1 MET 136 HB3 -0.29 0.06 -0.11 -0.04 2.03 1.65 2zmvA1 MET 136 HG2 -0.34 0.00 -0.17 -0.04 2.63 2.08 2zmvA1 MET 136 HG3 -0.04 -0.12 -0.53 -0.04 2.56 1.83 2zmvA1 MET 136 HE3 0.00 0.01 -0.06 -0.04 2.10 2.01 2zmvA1 LEU 137 H -0.08 0.63 0.36 -0.55 8.37 8.73 2zmvA1 LEU 137 HA 0.00 0.16 0.93 -0.75 4.35 4.69 2zmvA1 LEU 137 HB2 -0.01 -0.06 0.13 -0.04 1.64 1.66 2zmvA1 LEU 137 HB3 0.04 0.00 0.00 -0.04 1.64 1.64 2zmvA1 LEU 137 HG 0.04 -0.01 -0.22 -0.04 1.64 1.41 2zmvA1 LEU 137 HD13 0.13 -0.01 -0.20 -0.04 0.93 0.81 2zmvA1 LEU 137 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 2zmvA1 GLU 138 H 0.02 0.23 0.19 -0.55 8.60 8.49 2zmvA1 GLU 138 HA 0.05 0.22 1.12 -0.75 4.29 4.93 2zmvA1 GLU 138 HB2 -0.02 -0.05 -0.18 -0.04 2.09 1.80 2zmvA1 GLU 138 HB3 0.01 -0.04 0.03 -0.04 1.99 1.96 2zmvA1 GLU 138 HG2 0.04 0.28 0.13 -0.04 2.34 2.75 2zmvA1 GLU 138 HG3 0.02 -0.02 0.12 -0.04 2.34 2.43 2zmvA1 THR 139 H 0.11 0.90 0.37 -0.55 8.28 9.10 2zmvA1 THR 139 HA 0.06 0.21 0.70 -0.75 4.39 4.60 2zmvA1 THR 139 HB 0.10 -0.12 0.25 -0.04 4.32 4.51 2zmvA1 THR 139 HG23 0.09 0.02 -0.15 -0.04 1.22 1.14 2zmvA1 ASP 140 H 0.05 0.13 0.18 -0.55 8.40 8.22 2zmvA1 ASP 140 HA 0.01 0.14 0.47 -0.75 4.63 4.50 2zmvA1 ASP 140 HB2 0.01 -0.02 0.08 -0.04 2.71 2.73 2zmvA1 ASP 140 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 2zmvA1 THR 141 H 0.04 -0.08 -0.08 -0.55 8.28 7.62 2zmvA1 THR 141 HA -0.14 0.27 0.82 -0.75 4.39 4.58 2zmvA1 THR 141 HB -0.51 0.05 0.10 -0.04 4.32 3.92 2zmvA1 THR 141 HG23 -0.08 0.00 -0.09 -0.04 1.22 1.01 2zmvA1 PHE 142 H 0.12 -0.01 -0.10 -0.55 8.34 7.80 2zmvA1 PHE 142 HA 0.17 0.38 1.03 -0.75 4.62 5.45 2zmvA1 PHE 142 HB2 0.05 -0.13 -0.03 -0.04 3.15 3.00 2zmvA1 PHE 142 HB3 0.10 0.05 -0.02 -0.04 3.06 3.15 2zmvA1 PHE 142 HD2 0.11 -0.02 -0.10 -0.04 7.28 7.23 2zmvA1 PHE 142 HE2 -0.39 -0.02 -0.07 -0.04 7.38 6.86 2zmvA1 PHE 142 HZ -0.24 -0.03 -0.04 -0.04 7.32 6.96 2zmvA1 LYS 143 H 0.31 0.81 0.25 -0.55 8.42 9.22 2zmvA1 LYS 143 HA 0.06 0.22 0.82 -0.75 4.32 4.66 2zmvA1 LYS 143 HB2 0.07 -0.02 -0.24 -0.04 1.87 1.64 2zmvA1 LYS 143 HB3 0.17 0.05 -0.19 -0.04 1.79 1.77 2zmvA1 LYS 143 HG2 -0.48 -0.05 -0.27 -0.04 1.46 0.62 2zmvA1 LYS 143 HG3 -0.14 0.04 -0.12 -0.04 1.46 1.20 2zmvA1 LYS 143 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 2zmvA1 LYS 143 HD3 0.04 0.10 -0.08 -0.04 1.68 1.70 2zmvA1 LYS 143 HE2 -0.21 -0.05 -0.12 -0.04 2.99 2.56 2zmvA1 LYS 143 HE3 -0.11 -0.03 -0.15 -0.04 2.99 2.65 2zmvA1 LEU 144 H -0.01 0.92 0.36 -0.55 8.37 9.09 2zmvA1 LEU 144 HA 0.10 0.21 1.03 -0.75 4.35 4.94 2zmvA1 LEU 144 HB2 0.01 -0.07 0.02 -0.04 1.64 1.56 2zmvA1 LEU 144 HB3 -0.08 -0.07 0.17 -0.04 1.64 1.63 2zmvA1 LEU 144 HG -0.15 0.05 -0.10 -0.04 1.64 1.40 2zmvA1 LEU 144 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.61 2zmvA1 LEU 144 HD23 -0.56 0.00 -0.31 -0.04 0.89 -0.02 2zmvA1 HIS 145 H 0.18 0.72 0.39 -0.55 8.41 9.15 2zmvA1 HIS 145 HA -0.01 0.18 0.93 -0.75 4.63 4.97 2zmvA1 HIS 145 HB2 -0.02 -0.07 0.16 -0.04 3.26 3.30 2zmvA1 HIS 145 HB3 -0.00 -0.02 -0.05 -0.04 3.20 3.08 2zmvA1 HIS 145 HD2 0.01 0.24 -0.06 -0.04 6.97 7.12 2zmvA1 HIS 145 HE1 -0.00 0.02 -0.10 -0.04 7.75 7.62 2zmvA1 CYS 146 H 0.05 0.66 0.32 -0.55 8.50 8.99 2zmvA1 CYS 146 HA 0.04 0.30 1.13 -0.75 4.58 5.29 2zmvA1 CYS 146 HB2 -0.09 -0.06 -0.19 -0.04 2.97 2.59 2zmvA1 CYS 146 HB3 0.07 0.03 0.11 -0.04 2.97 3.14 2zmvA1 TYR 147 H 0.21 0.71 0.34 -0.55 8.29 9.00 2zmvA1 TYR 147 HA 0.03 0.30 1.05 -0.75 4.56 5.19 2zmvA1 TYR 147 HB2 0.09 -0.07 0.01 -0.04 3.06 3.05 2zmvA1 TYR 147 HB3 0.26 -0.07 0.22 -0.04 2.98 3.34 2zmvA1 TYR 147 HD2 0.24 0.09 -0.09 -0.04 7.15 7.35 2zmvA1 TYR 147 HE2 -0.18 -0.00 -0.07 -0.04 6.85 6.56 2zmvA1 GLN 148 H -0.09 0.46 0.23 -0.55 8.47 8.53 2zmvA1 GLN 148 HA -0.27 0.27 1.18 -0.75 4.36 4.78 2zmvA1 GLN 148 HB2 -0.04 -0.06 -0.07 -0.04 2.15 1.94 2zmvA1 GLN 148 HB3 -0.10 0.01 0.03 -0.04 2.02 1.93 2zmvA1 GLN 148 HG2 -0.13 0.05 -0.15 -0.04 2.40 2.13 2zmvA1 GLN 148 HG3 -0.09 0.01 -0.27 -0.04 2.39 2.00 2zmvA1 GLN 148 HE21 -0.07 -0.02 -0.07 -0.04 6.97 6.78 2zmvA1 GLN 148 HE22 -0.07 0.04 -0.12 -0.04 7.69 7.50 2zmvA1 THR 149 H -0.32 0.70 0.21 -0.55 8.28 8.32 2zmvA1 THR 149 HA -0.33 0.19 0.63 -0.75 4.39 4.12 2zmvA1 THR 149 HB 0.09 -0.07 0.16 -0.04 4.32 4.46 2zmvA1 THR 149 HG23 -0.03 0.09 -0.01 -0.04 1.22 1.23 2zmvA1 LEU 150 H -0.04 0.16 0.17 -0.55 8.37 8.12 2zmvA1 LEU 150 HA -0.03 0.15 0.44 -0.75 4.35 4.15 2zmvA1 LEU 150 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 2zmvA1 LEU 150 HB3 0.04 -0.06 0.12 -0.04 1.64 1.69 2zmvA1 LEU 150 HG 0.01 0.03 -0.11 -0.04 1.64 1.53 2zmvA1 LEU 150 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 2zmvA1 LEU 150 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 2zmvA1 THR 151 H 0.02 -0.01 -0.24 -0.55 8.28 7.51 2zmvA1 THR 151 HA 0.01 0.16 0.44 -0.75 4.39 4.26 2zmvA1 THR 151 HB 0.08 -0.06 0.08 -0.04 4.32 4.38 2zmvA1 THR 151 HG23 0.07 -0.03 -0.05 -0.04 1.22 1.17 2zmvA1 GLY 152 H -0.06 0.39 -0.54 -0.55 8.43 7.67 2zmvA1 GLY 152 HA2 -0.06 0.14 0.20 -0.51 4.01 3.78 2zmvA1 GLY 152 HA3 -0.03 0.11 0.52 -0.51 4.01 4.10 2zmvA1 ILE 153 H -0.11 -0.07 -0.28 -0.55 8.25 7.25 2zmvA1 ILE 153 HA -0.18 0.16 0.64 -0.75 4.18 4.04 2zmvA1 ILE 153 HB -0.43 -0.10 0.04 -0.04 1.89 1.36 2zmvA1 ILE 153 HG12 -0.03 -0.07 -0.11 -0.04 1.49 1.24 2zmvA1 ILE 153 HG13 -0.05 0.02 -0.04 -0.04 1.21 1.10 2zmvA1 ILE 153 HG23 -0.82 0.02 -0.17 -0.04 0.93 -0.08 2zmvA1 ILE 153 HD13 0.02 0.00 -0.02 -0.04 0.88 0.83 2zmvA1 LYS 154 H -0.25 0.71 0.33 -0.55 8.42 8.65 2zmvA1 LYS 154 HA -0.31 0.34 1.00 -0.75 4.32 4.60 2zmvA1 LYS 154 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 2zmvA1 LYS 154 HB3 0.07 -0.06 -0.13 -0.04 1.79 1.63 2zmvA1 LYS 154 HG2 0.07 -0.03 -0.18 -0.04 1.46 1.28 2zmvA1 LYS 154 HG3 -0.03 0.07 -0.31 -0.04 1.46 1.15 2zmvA1 LYS 154 HD2 0.20 -0.10 -0.11 -0.04 1.69 1.64 2zmvA1 LYS 154 HD3 0.19 0.01 -0.11 -0.04 1.68 1.74 2zmvA1 LYS 154 HE2 0.06 -0.00 -0.22 -0.04 2.99 2.78 2zmvA1 LYS 154 HE3 0.18 -0.06 -0.09 -0.04 2.99 2.98 2zmvA1 PHE 155 H -0.23 0.72 0.36 -0.55 8.34 8.63 2zmvA1 PHE 155 HA 0.02 0.18 1.13 -0.75 4.62 5.20 2zmvA1 PHE 155 HB2 0.16 -0.04 0.17 -0.04 3.15 3.40 2zmvA1 PHE 155 HB3 0.08 -0.00 0.05 -0.04 3.06 3.14 2zmvA1 PHE 155 HD2 0.22 0.03 -0.06 -0.04 7.28 7.43 2zmvA1 PHE 155 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.24 2zmvA1 PHE 155 HZ -0.17 -0.02 -0.10 -0.04 7.32 6.99 2zmvA1 VAL 156 H -0.05 0.81 0.41 -0.55 8.24 8.86 2zmvA1 VAL 156 HA -0.11 0.43 1.17 -0.75 4.13 4.88 2zmvA1 VAL 156 HB -1.24 -0.07 0.05 -0.04 2.12 0.82 2zmvA1 VAL 156 HG13 -0.50 -0.01 -0.23 -0.04 0.97 0.19 2zmvA1 VAL 156 HG23 -0.14 0.00 -0.25 -0.04 0.95 0.53 2zmvA1 VAL 157 H -0.02 0.63 0.38 -0.55 8.24 8.68 2zmvA1 VAL 157 HA -0.00 0.26 1.13 -0.75 4.13 4.77 2zmvA1 VAL 157 HB -0.06 -0.06 0.15 -0.04 2.12 2.11 2zmvA1 VAL 157 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 2zmvA1 VAL 157 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.75 2zmvA1 LEU 158 H 0.13 0.66 0.33 -0.55 8.37 8.93 2zmvA1 LEU 158 HA 0.21 0.18 1.00 -0.75 4.35 4.98 2zmvA1 LEU 158 HB2 0.26 -0.01 -0.00 -0.04 1.64 1.85 2zmvA1 LEU 158 HB3 0.31 -0.07 0.15 -0.04 1.64 2.00 2zmvA1 LEU 158 HG 0.63 0.02 -0.23 -0.04 1.64 2.02 2zmvA1 LEU 158 HD13 0.22 0.01 -0.05 -0.04 0.93 1.06 2zmvA1 LEU 158 HD23 0.23 -0.01 -0.10 -0.04 0.89 0.96 2zmvA1 ALA 159 H 0.31 0.49 0.37 -0.55 8.40 9.02 2zmvA1 ALA 159 HA -0.23 0.08 0.99 -0.75 4.34 4.43 2zmvA1 ALA 159 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 2zmvA1 ASP 160 H -0.18 0.48 0.30 -0.55 8.40 8.46 2zmvA1 ASP 160 HA 0.11 0.23 0.86 -0.75 4.63 5.08 2zmvA1 ASP 160 HB2 0.01 0.00 0.16 -0.04 2.71 2.84 2zmvA1 ASP 160 HB3 0.15 0.03 0.17 -0.04 2.70 3.01 2zmvA1 PRO 161 HA 0.06 0.05 0.24 -0.51 4.44 4.28 2zmvA1 PRO 161 HB2 0.01 0.01 -0.05 -0.04 2.28 2.21 2zmvA1 PRO 161 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 2zmvA1 PRO 161 HG2 -0.00 0.33 -0.11 -0.04 2.03 2.20 2zmvA1 PRO 161 HG3 0.03 0.12 -0.23 -0.04 2.03 1.90 2zmvA1 PRO 161 HD2 -0.02 0.13 0.06 -0.04 3.68 3.80 2zmvA1 PRO 161 HD3 -0.01 0.09 -0.61 -0.04 3.65 3.08 2zmvA1 ARG 162 H 0.01 0.02 -0.55 -0.55 8.46 7.39 2zmvA1 ARG 162 HA 0.01 0.20 0.70 -0.75 4.34 4.50 2zmvA1 ARG 162 HB2 -0.00 0.00 -0.01 -0.04 1.90 1.85 2zmvA1 ARG 162 HB3 -0.00 -0.00 0.02 -0.04 1.80 1.78 2zmvA1 ARG 162 HG2 0.01 0.04 -0.13 -0.04 1.67 1.54 2zmvA1 ARG 162 HG3 0.00 -0.02 -0.10 -0.04 1.67 1.51 2zmvA1 ARG 162 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2zmvA1 ARG 162 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2zmvA1 GLN 163 H -0.00 0.27 -0.08 -0.55 8.47 8.12 2zmvA1 GLN 163 HA -0.04 0.04 0.38 -0.75 4.36 3.98 2zmvA1 GLN 163 HB2 -0.09 0.15 0.15 -0.04 2.15 2.31 2zmvA1 GLN 163 HB3 -0.05 -0.03 0.10 -0.04 2.02 1.99 2zmvA1 GLN 163 HG2 -0.13 -0.08 -0.17 -0.04 2.40 1.98 2zmvA1 GLN 163 HG3 -0.10 0.03 -0.27 -0.04 2.39 2.02 2zmvA1 GLN 163 HE21 -0.08 0.00 0.01 -0.04 6.97 6.85 2zmvA1 GLN 163 HE22 -0.13 0.26 -0.04 -0.04 7.69 7.74 2zmvA1 ALA 164 H -0.04 0.19 0.22 -0.55 8.40 8.22 2zmvA1 ALA 164 HA -0.02 0.10 0.80 -0.75 4.34 4.46 2zmvA1 ALA 164 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2zmvA1 GLY 165 H -0.04 0.12 0.17 -0.55 8.43 8.14 2zmvA1 GLY 165 HA2 -0.05 -0.07 0.35 -0.51 4.01 3.73 2zmvA1 GLY 165 HA3 -0.06 0.20 0.32 -0.51 4.01 3.96 2zmvA1 ILE 166 H -0.13 0.20 -0.32 -0.55 8.25 7.45 2zmvA1 ILE 166 HA -0.16 0.15 0.52 -0.75 4.18 3.94 2zmvA1 ILE 166 HB -0.49 -0.03 -0.03 -0.04 1.89 1.30 2zmvA1 ILE 166 HG12 -0.25 0.10 -0.29 -0.04 1.49 1.00 2zmvA1 ILE 166 HG13 -0.62 0.07 -0.13 -0.04 1.21 0.49 2zmvA1 ILE 166 HG23 -0.51 0.01 -0.11 -0.04 0.93 0.28 2zmvA1 ILE 166 HD13 -0.18 0.01 -0.17 -0.04 0.88 0.50 2zmvA1 ASP 167 H -0.08 0.10 -0.08 -0.55 8.40 7.79 2zmvA1 ASP 167 HA -0.07 0.11 0.35 -0.75 4.63 4.27 2zmvA1 ASP 167 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 2zmvA1 ASP 167 HB3 -0.05 -0.06 0.04 -0.04 2.70 2.60 2zmvA1 SER 168 H -0.07 0.08 -0.32 -0.55 8.46 7.60 2zmvA1 SER 168 HA -0.07 0.07 0.43 -0.75 4.49 4.16 2zmvA1 SER 168 HB2 -0.06 0.09 0.07 -0.04 3.95 4.01 2zmvA1 SER 168 HB3 -0.05 0.04 -0.04 -0.04 3.93 3.84 2zmvA1 LEU 169 H -0.09 0.37 -0.22 -0.55 8.37 7.89 2zmvA1 LEU 169 HA -0.08 0.04 0.48 -0.75 4.35 4.03 2zmvA1 LEU 169 HB2 -0.08 0.08 0.14 -0.04 1.64 1.74 2zmvA1 LEU 169 HB3 -0.10 0.06 0.21 -0.04 1.64 1.77 2zmvA1 LEU 169 HG -0.07 -0.04 -0.29 -0.04 1.64 1.20 2zmvA1 LEU 169 HD13 -0.07 0.02 -0.13 -0.04 0.93 0.71 2zmvA1 LEU 169 HD23 -0.07 0.00 -0.04 -0.04 0.89 0.74 2zmvA1 LEU 170 H -0.10 0.68 -0.21 -0.55 8.37 8.20 2zmvA1 LEU 170 HA -0.04 -0.00 0.36 -0.75 4.35 3.91 2zmvA1 LEU 170 HB2 -0.12 0.13 0.09 -0.04 1.64 1.70 2zmvA1 LEU 170 HB3 -0.09 -0.03 -0.06 -0.04 1.64 1.42 2zmvA1 LEU 170 HG -0.04 0.03 -0.08 -0.04 1.64 1.51 2zmvA1 LEU 170 HD13 0.06 -0.02 -0.21 -0.04 0.93 0.72 2zmvA1 LEU 170 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.84 2zmvA1 ARG 171 H -0.14 0.43 -0.17 -0.55 8.46 8.02 2zmvA1 ARG 171 HA -0.13 0.04 0.49 -0.75 4.34 3.99 2zmvA1 ARG 171 HB2 -0.09 0.07 0.16 -0.04 1.90 1.99 2zmvA1 ARG 171 HB3 -0.04 -0.04 0.02 -0.04 1.80 1.70 2zmvA1 ARG 171 HG2 -0.25 -0.02 0.01 -0.04 1.67 1.37 2zmvA1 ARG 171 HG3 -0.28 0.09 0.02 -0.04 1.67 1.47 2zmvA1 ARG 171 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 2zmvA1 ARG 171 HD3 -0.10 0.00 -0.03 -0.04 3.22 3.05 2zmvA1 LYS 172 H -0.07 0.49 -0.28 -0.55 8.42 8.00 2zmvA1 LYS 172 HA -0.04 0.01 0.49 -0.75 4.32 4.02 2zmvA1 LYS 172 HB2 -0.07 0.18 0.21 -0.04 1.87 2.15 2zmvA1 LYS 172 HB3 -0.09 -0.03 -0.04 -0.04 1.79 1.59 2zmvA1 LYS 172 HG2 -0.05 -0.00 0.01 -0.04 1.46 1.39 2zmvA1 LYS 172 HG3 -0.06 0.01 0.02 -0.04 1.46 1.39 2zmvA1 LYS 172 HD2 -0.07 0.00 -0.01 -0.04 1.69 1.58 2zmvA1 LYS 172 HD3 -0.05 -0.07 0.07 -0.04 1.68 1.58 2zmvA1 LYS 172 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 2zmvA1 LYS 172 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.88 2zmvA1 ILE 173 H -0.12 0.60 -0.02 -0.55 8.25 8.16 2zmvA1 ILE 173 HA -0.23 -0.01 0.43 -0.75 4.18 3.62 2zmvA1 ILE 173 HB -0.24 0.11 0.12 -0.04 1.89 1.83 2zmvA1 ILE 173 HG12 -0.17 -0.06 -0.01 -0.04 1.49 1.22 2zmvA1 ILE 173 HG13 -0.14 0.02 0.05 -0.04 1.21 1.10 2zmvA1 ILE 173 HG23 -0.42 -0.02 -0.13 -0.04 0.93 0.33 2zmvA1 ILE 173 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.66 2zmvA1 TYR 174 H -0.09 0.60 -0.23 -0.55 8.29 8.02 2zmvA1 TYR 174 HA -0.36 -0.03 0.39 -0.75 4.56 3.81 2zmvA1 TYR 174 HB2 0.45 0.05 0.08 -0.04 3.06 3.60 2zmvA1 TYR 174 HB3 0.10 0.21 0.13 -0.04 2.98 3.38 2zmvA1 TYR 174 HD2 0.40 0.03 -0.05 -0.04 7.15 7.49 2zmvA1 TYR 174 HE2 0.17 -0.04 -0.02 -0.04 6.85 6.92 2zmvA1 GLU 175 H 0.01 0.44 -0.23 -0.55 8.60 8.27 2zmvA1 GLU 175 HA -0.15 0.00 0.42 -0.75 4.29 3.81 2zmvA1 GLU 175 HB2 -0.03 0.13 0.22 -0.04 2.09 2.37 2zmvA1 GLU 175 HB3 -0.04 -0.06 -0.02 -0.04 1.99 1.83 2zmvA1 GLU 175 HG2 0.02 -0.05 0.03 -0.04 2.34 2.30 2zmvA1 GLU 175 HG3 0.09 0.08 0.05 -0.04 2.34 2.53 2zmvA1 ILE 176 H -0.09 0.65 -0.07 -0.55 8.25 8.20 2zmvA1 ILE 176 HA -0.03 0.01 0.44 -0.75 4.18 3.84 2zmvA1 ILE 176 HB -0.19 0.09 0.12 -0.04 1.89 1.87 2zmvA1 ILE 176 HG12 -0.11 -0.07 -0.03 -0.04 1.49 1.24 2zmvA1 ILE 176 HG13 -0.09 0.03 0.00 -0.04 1.21 1.11 2zmvA1 ILE 176 HG23 -0.21 -0.02 -0.11 -0.04 0.93 0.54 2zmvA1 ILE 176 HD13 -0.17 -0.02 -0.27 -0.04 0.88 0.37 2zmvA1 TYR 177 H 0.07 0.82 -0.04 -0.55 8.29 8.59 2zmvA1 TYR 177 HA 0.31 -0.01 0.45 -0.75 4.56 4.56 2zmvA1 TYR 177 HB2 0.20 -0.01 0.03 -0.04 3.06 3.24 2zmvA1 TYR 177 HB3 0.04 0.11 0.09 -0.04 2.98 3.18 2zmvA1 TYR 177 HD2 0.10 0.02 -0.14 -0.04 7.15 7.08 2zmvA1 TYR 177 HE2 0.11 0.01 -0.08 -0.04 6.85 6.85 2zmvA1 SER 178 H -0.06 0.62 -0.19 -0.55 8.46 8.29 2zmvA1 SER 178 HA -0.10 -0.01 0.42 -0.75 4.49 4.05 2zmvA1 SER 178 HB2 -0.20 0.15 0.16 -0.04 3.95 4.02 2zmvA1 SER 178 HB3 -0.14 -0.06 0.00 -0.04 3.93 3.68 2zmvA1 ASP 179 H -0.05 0.52 -0.18 -0.55 8.40 8.14 2zmvA1 ASP 179 HA -0.06 0.02 0.46 -0.75 4.63 4.29 2zmvA1 ASP 179 HB2 -0.03 0.09 0.14 -0.04 2.71 2.87 2zmvA1 ASP 179 HB3 0.01 0.10 0.11 -0.04 2.70 2.88 2zmvA1 PHE 180 H 0.08 0.48 -0.24 -0.55 8.34 8.11 2zmvA1 PHE 180 HA -0.12 -0.03 0.39 -0.75 4.62 4.10 2zmvA1 PHE 180 HB2 -0.03 -0.11 0.07 -0.04 3.15 3.04 2zmvA1 PHE 180 HB3 -0.25 0.15 0.21 -0.04 3.06 3.13 2zmvA1 PHE 180 HD2 -0.50 -0.00 -0.05 -0.04 7.28 6.68 2zmvA1 PHE 180 HE2 -0.43 0.02 -0.09 -0.04 7.38 6.84 2zmvA1 PHE 180 HZ -1.63 0.03 -0.07 -0.04 7.32 5.61 2zmvA1 ALA 181 H -0.31 0.59 -0.12 -0.55 8.40 8.02 2zmvA1 ALA 181 HA -0.65 0.10 0.28 -0.75 4.34 3.32 2zmvA1 ALA 181 HB3 -0.34 -0.00 0.05 -0.04 1.41 1.07 2zmvA1 LEU 182 H -0.19 0.51 -0.23 -0.55 8.37 7.92 2zmvA1 LEU 182 HA -0.13 0.03 0.48 -0.75 4.35 3.97 2zmvA1 LEU 182 HB2 -0.10 0.13 0.16 -0.04 1.64 1.79 2zmvA1 LEU 182 HB3 -0.08 -0.05 -0.05 -0.04 1.64 1.42 2zmvA1 LEU 182 HG -0.07 0.08 0.01 -0.04 1.64 1.61 2zmvA1 LEU 182 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 2zmvA1 LEU 182 HD23 -0.06 -0.02 0.00 -0.04 0.89 0.77 2zmvA1 LYS 183 H -0.21 0.37 -0.28 -0.55 8.42 7.75 2zmvA1 LYS 183 HA -0.09 0.05 0.58 -0.75 4.32 4.11 2zmvA1 LYS 183 HB2 -0.13 0.12 0.13 -0.04 1.87 1.95 2zmvA1 LYS 183 HB3 -0.08 -0.09 0.06 -0.04 1.79 1.63 2zmvA1 LYS 183 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 2zmvA1 LYS 183 HG3 -0.06 -0.01 -0.04 -0.04 1.46 1.31 2zmvA1 LYS 183 HD2 -0.03 0.08 -0.06 -0.04 1.69 1.64 2zmvA1 LYS 183 HD3 -0.02 -0.08 -0.01 -0.04 1.68 1.53 2zmvA1 LYS 183 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2zmvA1 LYS 183 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.94 2zmvA1 ASN 184 H -0.40 0.30 -0.38 -0.55 8.53 7.50 2zmvA1 ASN 184 HA -0.12 0.11 0.78 -0.75 4.76 4.77 2zmvA1 ASN 184 HB2 -1.10 0.08 0.11 -0.04 2.88 1.93 2zmvA1 ASN 184 HB3 -0.25 -0.08 0.05 -0.04 2.79 2.47 2zmvA1 ASN 184 HD21 -0.12 -0.12 -0.09 -0.04 7.03 6.67 2zmvA1 ASN 184 HD22 -0.75 0.37 0.04 -0.04 7.74 7.36 2zmvA1 PRO 185 HA -0.22 0.22 0.33 -0.51 4.44 4.26 2zmvA1 PRO 185 HB2 -0.52 -0.05 -0.01 -0.04 2.28 1.66 2zmvA1 PRO 185 HB3 -0.21 0.08 0.10 -0.04 2.02 1.94 2zmvA1 PRO 185 HG2 0.01 -0.07 0.04 -0.04 2.03 1.97 2zmvA1 PRO 185 HG3 -0.06 0.06 0.03 -0.04 2.03 2.01 2zmvA1 PRO 185 HD2 0.00 0.06 -0.02 -0.04 3.68 3.68 2zmvA1 PRO 185 HD3 -0.10 0.26 -0.45 -0.04 3.65 3.32 2zmvA1 PHE 186 H 0.11 0.13 -0.22 -0.55 8.34 7.81 2zmvA1 PHE 186 HA 0.01 0.17 0.72 -0.75 4.62 4.76 2zmvA1 PHE 186 HB2 -0.00 -0.00 0.13 -0.04 3.15 3.23 2zmvA1 PHE 186 HB3 -0.00 -0.02 0.15 -0.04 3.06 3.14 2zmvA1 PHE 186 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.24 2zmvA1 PHE 186 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 2zmvA1 PHE 186 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2zmvA1 TYR 187 H 0.10 0.43 -0.41 -0.55 8.29 7.85 2zmvA1 TYR 187 HA 0.05 0.07 0.87 -0.75 4.56 4.80 2zmvA1 TYR 187 HB2 -0.11 0.09 -0.05 -0.04 3.06 2.94 2zmvA1 TYR 187 HB3 -0.03 0.02 0.03 -0.04 2.98 2.96 2zmvA1 TYR 187 HD2 0.11 -0.00 -0.18 -0.04 7.15 7.03 2zmvA1 TYR 187 HE2 0.13 0.09 -0.10 -0.04 6.85 6.93 2zmvA1 SER 188 H -0.27 0.14 0.11 -0.55 8.46 7.90 2zmvA1 SER 188 HA 0.01 0.01 0.45 -0.75 4.49 4.21 2zmvA1 SER 188 HB2 -0.07 0.06 0.13 -0.04 3.95 4.03 2zmvA1 SER 188 HB3 -0.21 0.05 0.19 -0.04 3.93 3.92 2zmvA1 LEU 189 H 0.08 0.12 0.25 -0.55 8.37 8.27 2zmvA1 LEU 189 HA 0.22 0.21 0.42 -0.75 4.35 4.45 2zmvA1 LEU 189 HB2 0.08 -0.05 0.11 -0.04 1.64 1.75 2zmvA1 LEU 189 HB3 0.12 -0.06 0.12 -0.04 1.64 1.77 2zmvA1 LEU 189 HG 0.13 0.19 0.13 -0.04 1.64 2.05 2zmvA1 LEU 189 HD13 0.08 -0.01 0.06 -0.04 0.93 1.01 2zmvA1 LEU 189 HD23 0.23 0.00 0.00 -0.04 0.89 1.08 2zmvA1 GLU 190 H 0.05 -0.03 -0.20 -0.55 8.60 7.88 2zmvA1 GLU 190 HA 0.05 0.09 0.61 -0.75 4.29 4.29 2zmvA1 GLU 190 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 2zmvA1 GLU 190 HB3 0.02 0.03 0.02 -0.04 1.99 2.02 2zmvA1 GLU 190 HG2 0.03 0.01 -0.01 -0.04 2.34 2.34 2zmvA1 GLU 190 HG3 0.03 -0.07 -0.01 -0.04 2.34 2.25 2zmvA1 MET 191 H 0.04 0.13 -0.42 -0.55 8.47 7.67 2zmvA1 MET 191 HA 0.04 0.09 0.59 -0.75 4.52 4.48 2zmvA1 MET 191 HB2 -0.08 -0.18 0.08 -0.04 2.15 1.92 2zmvA1 MET 191 HB3 -0.11 0.14 0.07 -0.04 2.03 2.09 2zmvA1 MET 191 HG2 0.03 0.07 0.13 -0.04 2.63 2.83 2zmvA1 MET 191 HG3 -0.04 -0.10 0.05 -0.04 2.56 2.43 2zmvA1 MET 191 HE3 -0.24 -0.04 0.05 -0.04 2.10 1.84 2zmvA1 PRO 192 HA 0.12 0.12 0.69 -0.51 4.44 4.86 2zmvA1 PRO 192 HB2 0.10 -0.08 -0.07 -0.04 2.28 2.19 2zmvA1 PRO 192 HB3 0.08 0.04 0.04 -0.04 2.02 2.14 2zmvA1 PRO 192 HG2 0.05 -0.04 0.07 -0.04 2.03 2.07 2zmvA1 PRO 192 HG3 0.05 0.11 0.10 -0.04 2.03 2.26 2zmvA1 PRO 192 HD2 0.05 0.01 0.23 -0.04 3.68 3.92 2zmvA1 PRO 192 HD3 0.05 0.25 0.23 -0.04 3.65 4.14 2zmvA1 ILE 193 H 0.09 0.69 0.31 -0.55 8.25 8.79 2zmvA1 ILE 193 HA -0.08 0.11 0.61 -0.75 4.18 4.07 2zmvA1 ILE 193 HB -0.22 -0.03 0.20 -0.04 1.89 1.80 2zmvA1 ILE 193 HG12 -0.47 0.04 -0.05 -0.04 1.49 0.96 2zmvA1 ILE 193 HG13 -0.05 0.09 -0.02 -0.04 1.21 1.20 2zmvA1 ILE 193 HG23 -1.36 -0.03 -0.16 -0.04 0.93 -0.66 2zmvA1 ILE 193 HD13 -0.43 -0.03 -0.09 -0.04 0.88 0.30 2zmvA1 ARG 194 H 0.17 0.31 0.09 -0.55 8.46 8.47 2zmvA1 ARG 194 HA 0.08 0.11 0.82 -0.75 4.34 4.60 2zmvA1 ARG 194 HB2 0.16 0.01 0.20 -0.04 1.90 2.22 2zmvA1 ARG 194 HB3 0.10 -0.04 0.05 -0.04 1.80 1.86 2zmvA1 ARG 194 HG2 0.14 0.06 -0.32 -0.04 1.67 1.52 2zmvA1 ARG 194 HG3 0.12 0.01 -0.01 -0.04 1.67 1.75 2zmvA1 ARG 194 HD2 0.07 -0.04 -0.02 -0.04 3.22 3.19 2zmvA1 ARG 194 HD3 0.08 0.03 -0.11 -0.04 3.22 3.18 2zmvA1 CYS 195 H 0.06 0.26 -0.09 -0.55 8.50 8.18 2zmvA1 CYS 195 HA 0.07 0.11 0.64 -0.75 4.58 4.64 2zmvA1 CYS 195 HB2 -0.03 0.22 -0.34 -0.04 2.97 2.78 2zmvA1 CYS 195 HB3 -0.15 -0.04 -0.03 -0.04 2.97 2.70 2zmvA1 GLU 196 H 0.07 0.24 0.11 -0.55 8.60 8.47 2zmvA1 GLU 196 HA 0.07 0.10 0.41 -0.75 4.29 4.12 2zmvA1 GLU 196 HB2 0.05 -0.03 0.17 -0.04 2.09 2.24 2zmvA1 GLU 196 HB3 0.04 0.06 0.04 -0.04 1.99 2.08 2zmvA1 GLU 196 HG2 0.05 0.04 0.06 -0.04 2.34 2.44 2zmvA1 GLU 196 HG3 0.05 -0.02 0.09 -0.04 2.34 2.42 2zmvA1 LEU 197 H 0.06 0.15 -0.06 -0.55 8.37 7.97 2zmvA1 LEU 197 HA 0.01 0.06 0.34 -0.75 4.35 4.01 2zmvA1 LEU 197 HB2 0.07 0.01 0.04 -0.04 1.64 1.71 2zmvA1 LEU 197 HB3 0.03 0.06 -0.03 -0.04 1.64 1.67 2zmvA1 LEU 197 HG 0.03 -0.04 0.05 -0.04 1.64 1.64 2zmvA1 LEU 197 HD13 0.02 0.03 -0.00 -0.04 0.93 0.94 2zmvA1 LEU 197 HD23 0.01 0.01 0.00 -0.04 0.89 0.87 2zmvA1 PHE 198 H 0.14 0.08 -0.40 -0.55 8.34 7.61 2zmvA1 PHE 198 HA -0.12 0.06 0.41 -0.75 4.62 4.22 2zmvA1 PHE 198 HB2 -0.27 -0.01 0.03 -0.04 3.15 2.85 2zmvA1 PHE 198 HB3 -0.25 0.14 0.09 -0.04 3.06 3.00 2zmvA1 PHE 198 HD2 -0.40 0.04 -0.16 -0.04 7.28 6.72 2zmvA1 PHE 198 HE2 -0.91 -0.01 -0.13 -0.04 7.38 6.29 2zmvA1 PHE 198 HZ -0.20 0.00 -0.10 -0.04 7.32 6.98 2zmvA1 ASP 199 H 0.13 0.54 0.01 -0.55 8.40 8.53 2zmvA1 ASP 199 HA 0.02 0.01 0.37 -0.75 4.63 4.28 2zmvA1 ASP 199 HB2 0.21 0.00 0.14 -0.04 2.71 3.02 2zmvA1 ASP 199 HB3 0.09 0.08 0.16 -0.04 2.70 2.99 2zmvA1 GLN 200 H -0.01 0.63 -0.18 -0.55 8.47 8.35 2zmvA1 GLN 200 HA -0.02 0.02 0.38 -0.75 4.36 3.98 2zmvA1 GLN 200 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.13 2zmvA1 GLN 200 HB3 -0.02 0.07 0.19 -0.04 2.02 2.21 2zmvA1 GLN 200 HG2 -0.03 -0.01 -0.20 -0.04 2.40 2.11 2zmvA1 GLN 200 HG3 -0.01 -0.01 0.00 -0.04 2.39 2.33 2zmvA1 GLN 200 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2zmvA1 GLN 200 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.60 2zmvA1 ASN 201 H -0.11 0.74 0.06 -0.55 8.53 8.67 2zmvA1 ASN 201 HA -0.09 -0.01 0.37 -0.75 4.76 4.27 2zmvA1 ASN 201 HB2 -0.19 0.08 0.13 -0.04 2.88 2.87 2zmvA1 ASN 201 HB3 -0.12 -0.05 0.05 -0.04 2.79 2.63 2zmvA1 ASN 201 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.89 2zmvA1 ASN 201 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.61 2zmvA1 LEU 202 H -0.33 0.60 -0.24 -0.55 8.37 7.85 2zmvA1 LEU 202 HA -0.25 0.02 0.51 -0.75 4.35 3.87 2zmvA1 LEU 202 HB2 -0.83 0.04 0.04 -0.04 1.64 0.85 2zmvA1 LEU 202 HB3 -0.30 0.09 0.05 -0.04 1.64 1.44 2zmvA1 LEU 202 HG -0.19 -0.05 0.02 -0.04 1.64 1.37 2zmvA1 LEU 202 HD13 -0.39 -0.01 -0.11 -0.04 0.93 0.39 2zmvA1 LEU 202 HD23 0.08 -0.00 -0.20 -0.04 0.89 0.73 2zmvA1 LYS 203 H -0.09 0.54 -0.10 -0.55 8.42 8.21 2zmvA1 LYS 203 HA -0.03 0.01 0.46 -0.75 4.32 4.01 2zmvA1 LYS 203 HB2 -0.03 0.20 0.27 -0.04 1.87 2.27 2zmvA1 LYS 203 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 2zmvA1 LYS 203 HG2 0.01 -0.04 0.06 -0.04 1.46 1.44 2zmvA1 LYS 203 HG3 0.03 0.02 0.10 -0.04 1.46 1.56 2zmvA1 LYS 203 HD2 0.02 0.04 -0.07 -0.04 1.69 1.64 2zmvA1 LYS 203 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 2zmvA1 LYS 203 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 2zmvA1 LYS 203 HE3 0.07 -0.00 0.03 -0.04 2.99 3.05 2zmvA1 LEU 204 H -0.07 0.48 -0.13 -0.55 8.37 8.10 2zmvA1 LEU 204 HA -0.04 0.03 0.46 -0.75 4.35 4.05 2zmvA1 LEU 204 HB2 -0.06 0.09 0.12 -0.04 1.64 1.74 2zmvA1 LEU 204 HB3 -0.04 -0.04 0.02 -0.04 1.64 1.54 2zmvA1 LEU 204 HG -0.04 0.10 0.05 -0.04 1.64 1.71 2zmvA1 LEU 204 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2zmvA1 LEU 204 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2zmvA1 ALA 205 H -0.09 0.47 -0.23 -0.55 8.40 8.01 2zmvA1 ALA 205 HA -0.07 -0.01 0.44 -0.75 4.34 3.95 2zmvA1 ALA 205 HB3 -0.10 0.04 0.11 -0.04 1.41 1.42 2zmvA1 LEU 206 H -0.06 0.54 -0.18 -0.55 8.37 8.12 2zmvA1 LEU 206 HA -0.05 0.00 0.50 -0.75 4.35 4.04 2zmvA1 LEU 206 HB2 -0.04 0.01 0.08 -0.04 1.64 1.65 2zmvA1 LEU 206 HB3 -0.03 0.15 0.14 -0.04 1.64 1.85 2zmvA1 LEU 206 HG -0.04 0.01 -0.18 -0.04 1.64 1.39 2zmvA1 LEU 206 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.79 2zmvA1 LEU 206 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.75 2zmvA1 GLU 207 H -0.04 0.48 -0.14 -0.55 8.60 8.35 2zmvA1 GLU 207 HA -0.03 0.03 0.42 -0.75 4.29 3.96 2zmvA1 GLU 207 HB2 -0.03 0.20 0.21 -0.04 2.09 2.42 2zmvA1 GLU 207 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 2zmvA1 GLU 207 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.28 2zmvA1 GLU 207 HG3 -0.03 0.19 0.07 -0.04 2.34 2.53 2zmvA1 VAL 208 H -0.04 0.45 -0.19 -0.55 8.24 7.91 2zmvA1 VAL 208 HA -0.03 0.01 0.42 -0.75 4.13 3.78 2zmvA1 VAL 208 HB -0.05 0.16 0.14 -0.04 2.12 2.33 2zmvA1 VAL 208 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 2zmvA1 VAL 208 HG23 -0.04 0.05 0.04 -0.04 0.95 0.96 2zmvA1 ALA 209 H -0.05 0.41 -0.15 -0.55 8.40 8.06 2zmvA1 ALA 209 HA -0.05 -0.02 0.41 -0.75 4.34 3.92 2zmvA1 ALA 209 HB3 -0.07 0.01 0.09 -0.04 1.41 1.40 2zmvA1 GLU 210 H -0.05 0.46 -0.27 -0.55 8.60 8.20 2zmvA1 GLU 210 HA -0.06 0.06 0.53 -0.75 4.29 4.07 2zmvA1 GLU 210 HB2 -0.04 0.06 0.13 -0.04 2.09 2.21 2zmvA1 GLU 210 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.88 2zmvA1 GLU 210 HG2 -0.06 -0.06 0.03 -0.04 2.34 2.20 2zmvA1 GLU 210 HG3 -0.05 0.11 -0.00 -0.04 2.34 2.35 2zmvA1 LYS 211 H -0.04 0.36 -0.21 -0.55 8.42 7.97 2zmvA1 LYS 211 HA -0.03 0.06 0.67 -0.75 4.32 4.27 2zmvA1 LYS 211 HB2 -0.03 0.08 0.14 -0.04 1.87 2.02 2zmvA1 LYS 211 HB3 -0.02 -0.10 0.04 -0.04 1.79 1.67 2zmvA1 LYS 211 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 2zmvA1 LYS 211 HG3 -0.03 0.24 0.04 -0.04 1.46 1.67 2zmvA1 LYS 211 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 2zmvA1 LYS 211 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 2zmvA1 LYS 211 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2zmvA1 LYS 211 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 2zmvA1 ALA 212 H -0.04 0.31 -0.27 -0.55 8.40 7.85 2zmvA1 ALA 212 HA -0.03 -0.02 0.08 -0.75 4.34 3.62 2zmvA1 ALA 212 HB3 -0.04 0.05 0.05 -0.04 1.41 1.43