============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 13 1.040 34.425 12.338 15.101 -99.200 -91.000 TRP6 13 1.020 33.251 12.343 17.152 -99.200 -91.000 PHE 25 1.000 39.273 8.160 15.133 -99.200 -91.000 PHE 33 1.000 17.229 23.685 15.150 -99.200 -91.000 TYR 63 0.840 35.564 16.356 27.597 -99.200 -91.000 PHE 64 1.000 29.541 16.471 18.157 -99.200 -91.000 TYR 65 0.840 33.616 21.534 22.639 -99.200 -91.000 HIS 85 0.900 30.181 -0.856 29.161 -99.200 -91.000 PHE 121 1.000 35.097 31.512 26.924 -99.200 -91.000 TYR 135 0.840 22.151 30.315 1.991 -99.200 -91.000 PHE 150 1.000 34.007 35.298 -7.694 -99.200 -91.000 PHE 166 1.000 32.624 30.636 -10.461 -99.200 -91.000 TYR 170 0.840 34.795 26.020 -9.538 -99.200 -91.000 TYR 182 0.840 17.690 31.223 -6.410 -99.200 -91.000 PHE 186 1.000 22.556 19.719 3.452 -99.200 -91.000 PHE 190 1.000 26.386 25.510 -6.434 -99.200 -91.000 PHE 194 1.000 31.013 27.518 -6.803 -99.200 -91.000 PHE 197 1.000 37.668 31.570 -10.152 -99.200 -91.000 HIS 201 0.900 41.166 33.936 -10.139 -99.200 -91.000 TYR 208 0.840 42.452 43.044 -0.618 -99.200 -91.000 PHE 215 1.000 37.223 38.174 5.339 -99.200 -91.000 PHE 218 1.000 32.278 38.113 11.830 -99.200 -91.000 TYR 226 0.840 29.934 40.355 20.704 -99.200 -91.000 HIS 234 0.900 42.227 35.306 20.695 -99.200 -91.000 PHE 235 1.000 38.251 37.053 13.408 -99.200 -91.000 PHE 241 1.000 45.565 28.750 7.891 -99.200 -91.000 HIS 242 0.900 42.108 28.061 3.220 -99.200 -91.000 TYR 243 0.840 39.324 34.219 1.415 -99.200 -91.000 TYR 271 0.840 38.382 23.829 28.135 -99.200 -91.000 HIS 272 0.900 37.434 19.419 26.694 -99.200 -91.000 HIS 273 0.900 47.357 18.003 29.244 -99.200 -91.000 HIS 276 0.900 42.415 16.961 33.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zbsA1 ILE 2 HA 0.08 -0.04 0.37 -0.75 4.18 3.83 1zbsA1 ILE 2 HB 0.24 -0.02 -0.06 -0.04 1.89 2.01 1zbsA1 ILE 2 HG12 0.13 0.07 -0.04 -0.04 1.49 1.61 1zbsA1 ILE 2 HG13 0.14 -0.14 -0.21 -0.04 1.21 0.96 1zbsA1 ILE 2 HG23 0.21 -0.01 0.04 -0.04 0.93 1.13 1zbsA1 ILE 2 HD13 0.21 0.01 -0.14 -0.04 0.88 0.92 1zbsA1 LEU 3 H 0.09 0.49 0.37 -0.55 8.37 8.77 1zbsA1 LEU 3 HA 0.16 0.22 1.04 -0.75 4.35 5.01 1zbsA1 LEU 3 HB2 0.12 0.02 -0.00 -0.04 1.64 1.74 1zbsA1 LEU 3 HB3 0.15 -0.02 0.21 -0.04 1.64 1.93 1zbsA1 LEU 3 HG 0.64 -0.05 -0.33 -0.04 1.64 1.86 1zbsA1 LEU 3 HD13 0.26 0.01 -0.12 -0.04 0.93 1.04 1zbsA1 LEU 3 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1zbsA1 ILE 4 H 0.20 0.73 0.35 -0.55 8.25 8.98 1zbsA1 ILE 4 HA 0.16 0.33 1.21 -0.75 4.18 5.12 1zbsA1 ILE 4 HB 0.09 -0.05 0.05 -0.04 1.89 1.94 1zbsA1 ILE 4 HG12 0.15 0.05 -0.16 -0.04 1.49 1.48 1zbsA1 ILE 4 HG13 0.16 -0.02 -0.35 -0.04 1.21 0.96 1zbsA1 ILE 4 HG23 0.11 -0.01 -0.19 -0.04 0.93 0.80 1zbsA1 ILE 4 HD13 0.15 -0.01 -0.27 -0.04 0.88 0.71 1zbsA1 GLY 5 H -0.11 0.73 0.42 -0.55 8.43 8.91 1zbsA1 GLY 5 HA2 -0.73 0.35 1.11 -0.51 4.01 4.24 1zbsA1 GLY 5 HA3 -1.29 -0.05 0.28 -0.51 4.01 2.43 1zbsA1 ASP 6 H -0.56 0.70 0.28 -0.55 8.40 8.27 1zbsA1 ASP 6 HA -0.40 0.31 1.08 -0.75 4.63 4.87 1zbsA1 ASP 6 HB2 -0.19 0.03 -0.06 -0.04 2.71 2.46 1zbsA1 ASP 6 HB3 -0.21 -0.08 0.24 -0.04 2.70 2.60 1zbsA1 SER 7 H -0.53 0.93 0.50 -0.55 8.46 8.81 1zbsA1 SER 7 HA -0.17 0.14 1.19 -0.75 4.49 4.89 1zbsA1 SER 7 HB2 -0.03 -0.05 0.03 -0.04 3.95 3.86 1zbsA1 SER 7 HB3 -0.04 -0.13 0.22 -0.04 3.93 3.94 1zbsA1 GLY 8 H -0.06 0.63 0.41 -0.55 8.43 8.86 1zbsA1 GLY 8 HA2 -0.03 0.09 0.96 -0.51 4.01 4.53 1zbsA1 GLY 8 HA3 -0.04 -0.03 0.41 -0.51 4.01 3.84 1zbsA1 SER 9 H -0.00 0.07 0.14 -0.55 8.46 8.12 1zbsA1 SER 9 HA 0.00 0.22 0.58 -0.75 4.49 4.54 1zbsA1 SER 9 HB2 0.02 0.04 0.21 -0.04 3.95 4.18 1zbsA1 SER 9 HB3 0.04 0.02 0.10 -0.04 3.93 4.06 1zbsA1 THR 10 H -0.04 0.44 -0.60 -0.55 8.28 7.54 1zbsA1 THR 10 HA -0.10 0.11 0.52 -0.75 4.39 4.17 1zbsA1 THR 10 HB -0.03 -0.15 -0.00 -0.04 4.32 4.10 1zbsA1 THR 10 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 1zbsA1 LYS 11 H -0.03 0.11 0.17 -0.55 8.42 8.11 1zbsA1 LYS 11 HA 0.01 0.00 1.00 -0.75 4.32 4.57 1zbsA1 LYS 11 HB2 0.03 0.33 0.26 -0.04 1.87 2.45 1zbsA1 LYS 11 HB3 -0.00 -0.06 -0.11 -0.04 1.79 1.58 1zbsA1 LYS 11 HG2 -0.01 0.05 -0.42 -0.04 1.46 1.04 1zbsA1 LYS 11 HG3 0.01 0.06 -0.06 -0.04 1.46 1.43 1zbsA1 LYS 11 HD2 -0.03 -0.21 0.07 -0.04 1.69 1.48 1zbsA1 LYS 11 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.55 1zbsA1 LYS 11 HE2 -0.00 0.09 -0.03 -0.04 2.99 3.01 1zbsA1 LYS 11 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1zbsA1 THR 12 H 0.06 0.55 -0.09 -0.55 8.28 8.25 1zbsA1 THR 12 HA -0.13 0.21 1.09 -0.75 4.39 4.81 1zbsA1 THR 12 HB 0.18 -0.11 -0.19 -0.04 4.32 4.17 1zbsA1 THR 12 HG23 -0.43 0.00 -0.33 -0.04 1.22 0.41 1zbsA1 ASP 13 H -0.24 0.70 0.29 -0.55 8.40 8.61 1zbsA1 ASP 13 HA 0.01 0.19 0.94 -0.75 4.63 5.02 1zbsA1 ASP 13 HB2 -0.08 -0.07 0.09 -0.04 2.71 2.61 1zbsA1 ASP 13 HB3 -0.14 -0.05 0.19 -0.04 2.70 2.66 1zbsA1 TRP 14 H 0.25 0.41 0.20 -0.55 7.97 8.29 1zbsA1 TRP 14 HA 0.01 0.42 1.17 -0.75 4.62 5.47 1zbsA1 TRP 14 HB2 0.20 -0.12 -0.02 -0.04 3.23 3.25 1zbsA1 TRP 14 HB3 0.10 0.03 -0.05 -0.04 3.23 3.27 1zbsA1 TRP 14 HD1 0.16 -0.03 -0.23 -0.04 7.22 7.07 1zbsA1 TRP 14 HE1 0.14 -0.04 -0.19 -0.04 10.20 10.07 1zbsA1 TRP 14 HE3 0.12 0.06 -0.31 -0.04 7.59 7.42 1zbsA1 TRP 14 HZ2 0.21 -0.02 -0.15 -0.04 7.44 7.44 1zbsA1 TRP 14 HZ3 0.17 0.05 -0.27 -0.04 7.13 7.05 1zbsA1 TRP 14 HH2 0.21 0.02 -0.15 -0.04 7.19 7.23 1zbsA1 CYS 15 H 0.23 0.46 0.28 -0.55 8.50 8.92 1zbsA1 CYS 15 HA -0.22 0.11 0.57 -0.75 4.58 4.30 1zbsA1 CYS 15 HB2 -0.04 0.06 -0.04 -0.04 2.97 2.91 1zbsA1 CYS 15 HB3 0.01 -0.05 -0.03 -0.04 2.97 2.85 1zbsA1 ILE 16 H -0.23 0.24 0.12 -0.55 8.25 7.83 1zbsA1 ILE 16 HA 0.04 0.45 1.07 -0.75 4.18 4.98 1zbsA1 ILE 16 HB -0.06 -0.14 0.18 -0.04 1.89 1.82 1zbsA1 ILE 16 HG12 0.10 0.09 -0.06 -0.04 1.49 1.58 1zbsA1 ILE 16 HG13 -0.19 -0.16 -0.14 -0.04 1.21 0.68 1zbsA1 ILE 16 HG23 0.05 0.04 -0.10 -0.04 0.93 0.87 1zbsA1 ILE 16 HD13 0.31 0.00 -0.07 -0.04 0.88 1.08 1zbsA1 ALA 17 H 0.05 0.51 0.21 -0.55 8.40 8.62 1zbsA1 ALA 17 HA -0.00 0.14 1.10 -0.75 4.34 4.82 1zbsA1 ALA 17 HB3 0.02 -0.04 -0.18 -0.04 1.41 1.16 1zbsA1 LYS 18 H -0.02 0.81 0.23 -0.55 8.42 8.89 1zbsA1 LYS 18 HA 0.03 0.17 0.80 -0.75 4.32 4.57 1zbsA1 LYS 18 HB2 0.02 0.04 -0.15 -0.04 1.87 1.73 1zbsA1 LYS 18 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.81 1zbsA1 LYS 18 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.35 1zbsA1 LYS 18 HG3 0.03 0.06 0.05 -0.04 1.46 1.56 1zbsA1 LYS 18 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.62 1zbsA1 LYS 18 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 1zbsA1 LYS 18 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1zbsA1 LYS 18 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1zbsA1 GLU 19 H 0.05 0.22 0.10 -0.55 8.60 8.42 1zbsA1 GLU 19 HA 0.07 0.08 0.37 -0.75 4.29 4.06 1zbsA1 GLU 19 HB2 0.01 -0.02 -0.28 -0.04 2.09 1.75 1zbsA1 GLU 19 HB3 -0.02 0.03 0.26 -0.04 1.99 2.21 1zbsA1 GLU 19 HG2 0.10 -0.02 0.04 -0.04 2.34 2.42 1zbsA1 GLU 19 HG3 0.23 0.06 0.08 -0.04 2.34 2.67 1zbsA1 GLY 20 H -0.24 0.14 -0.15 -0.55 8.43 7.62 1zbsA1 GLY 20 HA2 -0.24 0.06 0.09 -0.51 4.01 3.41 1zbsA1 GLY 20 HA3 -0.82 0.07 0.30 -0.51 4.01 3.05 1zbsA1 LYS 21 H -0.12 0.31 -0.73 -0.55 8.42 7.32 1zbsA1 LYS 21 HA -0.06 0.13 0.93 -0.75 4.32 4.57 1zbsA1 LYS 21 HB2 -0.05 0.19 0.08 -0.04 1.87 2.05 1zbsA1 LYS 21 HB3 -0.03 -0.01 -0.01 -0.04 1.79 1.69 1zbsA1 LYS 21 HG2 -0.05 -0.04 -0.03 -0.04 1.46 1.30 1zbsA1 LYS 21 HG3 -0.09 0.15 -0.25 -0.04 1.46 1.23 1zbsA1 LYS 21 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 1zbsA1 LYS 21 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.56 1zbsA1 LYS 21 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 1zbsA1 LYS 21 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1zbsA1 SER 22 H -0.03 0.15 0.11 -0.55 8.46 8.14 1zbsA1 SER 22 HA -0.03 0.09 0.66 -0.75 4.49 4.47 1zbsA1 SER 22 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.89 1zbsA1 SER 22 HB3 -0.03 -0.02 0.10 -0.04 3.93 3.95 1zbsA1 LEU 23 H -0.03 0.75 0.53 -0.55 8.37 9.08 1zbsA1 LEU 23 HA -0.01 0.14 0.91 -0.75 4.35 4.64 1zbsA1 LEU 23 HB2 0.00 0.10 0.04 -0.04 1.64 1.74 1zbsA1 LEU 23 HB3 0.01 -0.07 0.08 -0.04 1.64 1.63 1zbsA1 LEU 23 HG -0.00 0.05 -0.16 -0.04 1.64 1.49 1zbsA1 LEU 23 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 1zbsA1 LEU 23 HD23 -0.00 0.03 -0.19 -0.04 0.89 0.69 1zbsA1 GLY 24 H -0.08 0.29 0.37 -0.55 8.43 8.46 1zbsA1 GLY 24 HA2 -0.06 0.20 0.76 -0.51 4.01 4.40 1zbsA1 GLY 24 HA3 -0.20 0.02 0.33 -0.51 4.01 3.65 1zbsA1 ARG 25 H -0.19 0.26 -0.02 -0.55 8.46 7.96 1zbsA1 ARG 25 HA -0.22 0.30 0.80 -0.75 4.34 4.48 1zbsA1 ARG 25 HB2 -0.07 -0.01 -0.29 -0.04 1.90 1.49 1zbsA1 ARG 25 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.84 1zbsA1 ARG 25 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.54 1zbsA1 ARG 25 HG3 -0.01 0.02 0.01 -0.04 1.67 1.65 1zbsA1 ARG 25 HD2 -0.05 0.41 0.25 -0.04 3.22 3.78 1zbsA1 ARG 25 HD3 -0.05 -0.05 0.06 -0.04 3.22 3.14 1zbsA1 PHE 26 H -0.31 0.15 -0.01 -0.55 8.34 7.61 1zbsA1 PHE 26 HA 0.07 0.19 0.75 -0.75 4.62 4.88 1zbsA1 PHE 26 HB2 0.20 -0.07 -0.06 -0.04 3.15 3.17 1zbsA1 PHE 26 HB3 0.05 0.03 0.08 -0.04 3.06 3.17 1zbsA1 PHE 26 HD2 -0.07 0.02 -0.18 -0.04 7.28 7.02 1zbsA1 PHE 26 HE2 -0.05 0.04 -0.11 -0.04 7.38 7.22 1zbsA1 PHE 26 HZ -0.02 0.03 -0.09 -0.04 7.32 7.20 1zbsA1 GLN 27 H 0.26 0.24 0.09 -0.55 8.47 8.51 1zbsA1 GLN 27 HA 0.20 0.15 0.94 -0.75 4.36 4.89 1zbsA1 GLN 27 HB2 0.12 0.01 -0.12 -0.04 2.15 2.12 1zbsA1 GLN 27 HB3 0.10 -0.01 0.20 -0.04 2.02 2.28 1zbsA1 GLN 27 HG2 0.06 -0.04 0.01 -0.04 2.40 2.39 1zbsA1 GLN 27 HG3 0.08 0.04 0.04 -0.04 2.39 2.51 1zbsA1 GLN 27 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1zbsA1 GLN 27 HE22 0.05 -0.02 -0.02 -0.04 7.69 7.66 1zbsA1 THR 28 H 0.33 0.47 0.20 -0.55 8.28 8.73 1zbsA1 THR 28 HA 0.14 0.24 0.94 -0.75 4.39 4.96 1zbsA1 THR 28 HB 0.26 0.05 -0.10 -0.04 4.32 4.49 1zbsA1 THR 28 HG23 0.65 0.03 -0.14 -0.04 1.22 1.72 1zbsA1 SER 29 H 0.14 0.23 0.18 -0.55 8.46 8.47 1zbsA1 SER 29 HA 0.06 -0.11 0.93 -0.75 4.49 4.62 1zbsA1 SER 29 HB2 0.03 -0.01 0.01 -0.04 3.95 3.94 1zbsA1 SER 29 HB3 0.00 0.08 0.25 -0.04 3.93 4.22 1zbsA1 GLY 30 H -0.00 0.30 0.05 -0.55 8.43 8.24 1zbsA1 GLY 30 HA2 -0.00 0.03 0.21 -0.51 4.01 3.74 1zbsA1 GLY 30 HA3 0.03 -0.04 0.32 -0.51 4.01 3.80 1zbsA1 ILE 31 H 0.07 0.05 0.12 -0.55 8.25 7.95 1zbsA1 ILE 31 HA 0.08 -0.05 0.34 -0.75 4.18 3.80 1zbsA1 ILE 31 HB 0.27 0.17 0.06 -0.04 1.89 2.34 1zbsA1 ILE 31 HG12 0.15 -0.06 -0.03 -0.04 1.49 1.51 1zbsA1 ILE 31 HG13 0.18 0.32 -0.25 -0.04 1.21 1.42 1zbsA1 ILE 31 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1zbsA1 ILE 31 HD13 0.46 -0.02 -0.16 -0.04 0.88 1.12 1zbsA1 ASN 32 H 0.07 0.14 -0.04 -0.55 8.53 8.16 1zbsA1 ASN 32 HA 0.13 0.24 0.55 -0.75 4.76 4.93 1zbsA1 ASN 32 HB2 0.11 0.18 -0.26 -0.04 2.88 2.87 1zbsA1 ASN 32 HB3 0.10 -0.11 0.01 -0.04 2.79 2.76 1zbsA1 ASN 32 HD21 0.17 -0.07 -0.08 -0.04 7.03 7.02 1zbsA1 ASN 32 HD22 0.12 -0.00 -0.07 -0.04 7.74 7.75 1zbsA1 PRO 33 HA 0.06 0.11 0.34 -0.51 4.44 4.43 1zbsA1 PRO 33 HB2 0.07 0.18 -0.05 -0.04 2.28 2.44 1zbsA1 PRO 33 HB3 0.02 0.09 0.05 -0.04 2.02 2.14 1zbsA1 PRO 33 HG2 0.11 0.17 -0.32 -0.04 2.03 1.96 1zbsA1 PRO 33 HG3 0.07 0.05 -0.18 -0.04 2.03 1.92 1zbsA1 PRO 33 HD2 0.14 0.10 -0.08 -0.04 3.68 3.79 1zbsA1 PRO 33 HD3 0.04 0.18 -0.09 -0.04 3.65 3.74 1zbsA1 PHE 34 H 0.23 -0.03 -0.23 -0.55 8.34 7.77 1zbsA1 PHE 34 HA 0.03 0.21 0.75 -0.75 4.62 4.85 1zbsA1 PHE 34 HB2 0.04 0.16 0.20 -0.04 3.15 3.51 1zbsA1 PHE 34 HB3 0.05 -0.11 0.09 -0.04 3.06 3.05 1zbsA1 PHE 34 HD2 0.04 0.01 0.05 -0.04 7.28 7.33 1zbsA1 PHE 34 HE2 0.03 -0.00 0.01 -0.04 7.38 7.38 1zbsA1 PHE 34 HZ 0.03 0.01 0.01 -0.04 7.32 7.33 1zbsA1 GLN 35 H 0.12 -0.03 -0.13 -0.55 8.47 7.88 1zbsA1 GLN 35 HA -0.13 0.13 0.63 -0.75 4.36 4.23 1zbsA1 GLN 35 HB2 0.09 -0.09 0.05 -0.04 2.15 2.16 1zbsA1 GLN 35 HB3 0.09 0.02 -0.01 -0.04 2.02 2.08 1zbsA1 GLN 35 HG2 0.14 0.01 -0.02 -0.04 2.40 2.48 1zbsA1 GLN 35 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 1zbsA1 GLN 35 HE21 0.14 -0.06 -0.03 -0.04 6.97 6.98 1zbsA1 GLN 35 HE22 0.10 0.01 -0.04 -0.04 7.69 7.71 1zbsA1 GLN 36 H 0.06 0.55 0.06 -0.55 8.47 8.60 1zbsA1 GLN 36 HA 0.03 0.14 0.78 -0.75 4.36 4.55 1zbsA1 GLN 36 HB2 0.05 0.07 -0.00 -0.04 2.15 2.22 1zbsA1 GLN 36 HB3 0.04 -0.09 0.00 -0.04 2.02 1.92 1zbsA1 GLN 36 HG2 0.07 0.05 -0.05 -0.04 2.40 2.42 1zbsA1 GLN 36 HG3 0.08 -0.06 -0.24 -0.04 2.39 2.13 1zbsA1 GLN 36 HE21 0.05 -0.08 0.05 -0.04 6.97 6.95 1zbsA1 GLN 36 HE22 0.06 0.10 -0.01 -0.04 7.69 7.79 1zbsA1 ASP 37 H 0.02 0.00 0.06 -0.55 8.40 7.94 1zbsA1 ASP 37 HA 0.02 0.42 0.93 -0.75 4.63 5.25 1zbsA1 ASP 37 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 1zbsA1 ASP 37 HB3 0.01 0.14 -0.08 -0.04 2.70 2.72 1zbsA1 ARG 38 H 0.01 0.21 0.12 -0.55 8.46 8.25 1zbsA1 ARG 38 HA 0.00 0.15 0.31 -0.75 4.34 4.05 1zbsA1 ARG 38 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 1zbsA1 ARG 38 HB3 0.00 -0.13 0.18 -0.04 1.80 1.82 1zbsA1 ARG 38 HG2 -0.00 0.03 -0.02 -0.04 1.67 1.64 1zbsA1 ARG 38 HG3 -0.01 -0.00 -0.23 -0.04 1.67 1.40 1zbsA1 ARG 38 HD2 -0.01 0.06 -0.06 -0.04 3.22 3.17 1zbsA1 ARG 38 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1zbsA1 ASN 39 H 0.00 0.14 0.02 -0.55 8.53 8.15 1zbsA1 ASN 39 HA -0.00 0.18 0.76 -0.75 4.76 4.94 1zbsA1 ASN 39 HB2 -0.00 0.06 0.07 -0.04 2.88 2.97 1zbsA1 ASN 39 HB3 -0.00 0.07 0.06 -0.04 2.79 2.88 1zbsA1 ASN 39 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1zbsA1 ASN 39 HD22 -0.00 0.04 0.03 -0.04 7.74 7.76 1zbsA1 GLU 40 H 0.01 0.13 -0.22 -0.55 8.60 7.96 1zbsA1 GLU 40 HA 0.01 0.16 0.48 -0.75 4.29 4.19 1zbsA1 GLU 40 HB2 0.02 0.08 0.13 -0.04 2.09 2.28 1zbsA1 GLU 40 HB3 0.01 -0.01 0.08 -0.04 1.99 2.04 1zbsA1 GLU 40 HG2 0.02 -0.24 0.06 -0.04 2.34 2.13 1zbsA1 GLU 40 HG3 0.03 0.08 -0.32 -0.04 2.34 2.09 1zbsA1 ILE 41 H 0.01 0.22 -0.50 -0.55 8.25 7.43 1zbsA1 ILE 41 HA 0.03 0.13 0.87 -0.75 4.18 4.45 1zbsA1 ILE 41 HB 0.02 -0.05 -0.09 -0.04 1.89 1.73 1zbsA1 ILE 41 HG12 0.00 -0.01 -0.09 -0.04 1.49 1.35 1zbsA1 ILE 41 HG13 0.00 0.04 -0.03 -0.04 1.21 1.19 1zbsA1 ILE 41 HG23 -0.01 0.10 -0.15 -0.04 0.93 0.84 1zbsA1 ILE 41 HD13 0.06 -0.03 0.12 -0.04 0.88 0.99 1zbsA1 ASP 42 H 0.00 -0.02 -0.08 -0.55 8.40 7.75 1zbsA1 ASP 42 HA -0.02 0.12 0.48 -0.75 4.63 4.45 1zbsA1 ASP 42 HB2 -0.01 0.18 0.29 -0.04 2.71 3.13 1zbsA1 ASP 42 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 1zbsA1 THR 43 H 0.00 0.07 -0.51 -0.55 8.28 7.29 1zbsA1 THR 43 HA -0.01 0.20 0.62 -0.75 4.39 4.44 1zbsA1 THR 43 HB -0.00 0.04 0.02 -0.04 4.32 4.33 1zbsA1 THR 43 HG23 0.01 0.09 -0.03 -0.04 1.22 1.26 1zbsA1 ALA 44 H 0.01 0.09 -0.26 -0.55 8.40 7.69 1zbsA1 ALA 44 HA 0.01 0.10 0.39 -0.75 4.34 4.09 1zbsA1 ALA 44 HB3 0.05 0.05 0.09 -0.04 1.41 1.56 1zbsA1 LEU 45 H 0.00 0.39 -0.30 -0.55 8.37 7.91 1zbsA1 LEU 45 HA -0.03 0.01 0.41 -0.75 4.35 3.99 1zbsA1 LEU 45 HB2 -0.02 0.06 0.07 -0.04 1.64 1.71 1zbsA1 LEU 45 HB3 -0.05 0.12 -0.11 -0.04 1.64 1.55 1zbsA1 LEU 45 HG -0.02 0.00 -0.06 -0.04 1.64 1.52 1zbsA1 LEU 45 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 1zbsA1 LEU 45 HD23 -0.04 0.06 -0.27 -0.04 0.89 0.60 1zbsA1 ARG 46 H -0.04 0.31 -0.33 -0.55 8.46 7.85 1zbsA1 ARG 46 HA -0.09 0.07 0.85 -0.75 4.34 4.42 1zbsA1 ARG 46 HB2 -0.05 -0.00 0.19 -0.04 1.90 2.00 1zbsA1 ARG 46 HB3 -0.06 0.06 0.02 -0.04 1.80 1.78 1zbsA1 ARG 46 HG2 -0.03 0.11 0.13 -0.04 1.67 1.83 1zbsA1 ARG 46 HG3 -0.03 -0.04 0.01 -0.04 1.67 1.56 1zbsA1 ARG 46 HD2 -0.04 -0.02 0.04 -0.04 3.22 3.16 1zbsA1 ARG 46 HD3 -0.04 0.02 0.06 -0.04 3.22 3.23 1zbsA1 SER 47 H -0.05 -0.04 -0.45 -0.55 8.46 7.38 1zbsA1 SER 47 HA -0.05 0.18 0.81 -0.75 4.49 4.68 1zbsA1 SER 47 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 1zbsA1 SER 47 HB3 -0.02 0.04 -0.08 -0.04 3.93 3.82 1zbsA1 GLU 48 H -0.06 0.02 0.06 -0.55 8.60 8.08 1zbsA1 GLU 48 HA -0.05 0.22 0.93 -0.75 4.29 4.64 1zbsA1 GLU 48 HB2 0.02 0.16 0.18 -0.04 2.09 2.41 1zbsA1 GLU 48 HB3 0.03 -0.07 0.08 -0.04 1.99 2.00 1zbsA1 GLU 48 HG2 0.01 0.09 -0.09 -0.04 2.34 2.31 1zbsA1 GLU 48 HG3 0.00 -0.06 -0.16 -0.04 2.34 2.09 1zbsA1 VAL 49 H -0.12 0.25 0.24 -0.55 8.24 8.07 1zbsA1 VAL 49 HA -0.42 0.08 0.61 -0.75 4.13 3.65 1zbsA1 VAL 49 HB -0.28 0.30 0.29 -0.04 2.12 2.39 1zbsA1 VAL 49 HG13 -1.08 -0.01 -0.11 -0.04 0.97 -0.28 1zbsA1 VAL 49 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.86 1zbsA1 LEU 50 H -0.18 0.61 0.27 -0.55 8.37 8.52 1zbsA1 LEU 50 HA -0.20 0.03 0.38 -0.75 4.35 3.80 1zbsA1 LEU 50 HB2 -0.12 -0.02 0.19 -0.04 1.64 1.65 1zbsA1 LEU 50 HB3 -0.11 0.04 -0.11 -0.04 1.64 1.42 1zbsA1 LEU 50 HG -0.11 0.06 -0.03 -0.04 1.64 1.52 1zbsA1 LEU 50 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 1zbsA1 LEU 50 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.75 1zbsA1 PRO 51 HA -0.13 0.08 0.37 -0.51 4.44 4.24 1zbsA1 PRO 51 HB2 -0.11 0.05 -0.11 -0.04 2.28 2.08 1zbsA1 PRO 51 HB3 -0.09 0.02 -0.05 -0.04 2.02 1.86 1zbsA1 PRO 51 HG2 -0.14 0.16 -0.47 -0.04 2.03 1.53 1zbsA1 PRO 51 HG3 -0.09 0.27 -0.55 -0.04 2.03 1.63 1zbsA1 PRO 51 HD2 -0.15 -0.14 -0.61 -0.04 3.68 2.73 1zbsA1 PRO 51 HD3 -0.11 0.22 -0.38 -0.04 3.65 3.35 1zbsA1 ALA 52 H -0.37 0.25 -0.75 -0.55 8.40 6.98 1zbsA1 ALA 52 HA -0.43 0.09 0.52 -0.75 4.34 3.77 1zbsA1 ALA 52 HB3 -0.82 0.03 0.09 -0.04 1.41 0.67 1zbsA1 ILE 53 H -0.57 0.38 -0.01 -0.55 8.25 7.50 1zbsA1 ILE 53 HA -0.12 0.07 0.50 -0.75 4.18 3.87 1zbsA1 ILE 53 HB 0.10 -0.03 -0.03 -0.04 1.89 1.89 1zbsA1 ILE 53 HG12 -0.03 -0.17 -0.63 -0.04 1.49 0.63 1zbsA1 ILE 53 HG13 0.10 -0.01 -0.19 -0.04 1.21 1.06 1zbsA1 ILE 53 HG23 -0.23 0.13 0.07 -0.04 0.93 0.86 1zbsA1 ILE 53 HD13 -0.01 0.02 -0.12 -0.04 0.88 0.73 1zbsA1 GLY 54 H -0.21 0.81 0.04 -0.55 8.43 8.54 1zbsA1 GLY 54 HA2 -0.08 -0.13 0.30 -0.51 4.01 3.59 1zbsA1 GLY 54 HA3 -0.10 0.06 0.27 -0.51 4.01 3.73 1zbsA1 GLN 55 H -0.03 -0.18 -0.02 -0.55 8.47 7.69 1zbsA1 GLN 55 HA -0.01 0.01 0.42 -0.75 4.36 4.03 1zbsA1 GLN 55 HB2 -0.01 0.44 -0.30 -0.04 2.15 2.24 1zbsA1 GLN 55 HB3 0.02 -0.09 0.05 -0.04 2.02 1.96 1zbsA1 GLN 55 HG2 -0.01 0.06 0.18 -0.04 2.40 2.59 1zbsA1 GLN 55 HG3 0.01 -0.02 0.05 -0.04 2.39 2.39 1zbsA1 GLN 55 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1zbsA1 GLN 55 HE22 0.01 0.02 -0.01 -0.04 7.69 7.68 1zbsA1 LYS 56 H 0.03 0.51 0.03 -0.55 8.42 8.43 1zbsA1 LYS 56 HA 0.02 0.18 0.81 -0.75 4.32 4.57 1zbsA1 LYS 56 HB2 0.04 -0.01 0.16 -0.04 1.87 2.02 1zbsA1 LYS 56 HB3 0.03 0.05 0.04 -0.04 1.79 1.88 1zbsA1 LYS 56 HG2 0.07 0.00 -0.14 -0.04 1.46 1.35 1zbsA1 LYS 56 HG3 0.07 0.03 -0.04 -0.04 1.46 1.49 1zbsA1 LYS 56 HD2 0.06 -0.05 0.02 -0.04 1.69 1.68 1zbsA1 LYS 56 HD3 0.14 0.07 -0.00 -0.04 1.68 1.85 1zbsA1 LYS 56 HE2 0.06 -0.00 -0.06 -0.04 2.99 2.95 1zbsA1 LYS 56 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.94 1zbsA1 ALA 57 H -0.00 -0.01 -0.57 -0.55 8.40 7.27 1zbsA1 ALA 57 HA -0.00 0.13 0.33 -0.75 4.34 4.05 1zbsA1 ALA 57 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 1zbsA1 SER 58 H 0.01 0.08 -0.40 -0.55 8.46 7.61 1zbsA1 SER 58 HA 0.04 0.23 0.64 -0.75 4.49 4.64 1zbsA1 SER 58 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1zbsA1 SER 58 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.89 1zbsA1 SER 59 H 0.02 0.22 -0.41 -0.55 8.46 7.74 1zbsA1 SER 59 HA 0.02 0.11 0.55 -0.75 4.49 4.41 1zbsA1 SER 59 HB2 0.03 0.15 0.08 -0.04 3.95 4.16 1zbsA1 SER 59 HB3 0.02 -0.00 0.11 -0.04 3.93 4.02 1zbsA1 ILE 60 H 0.02 0.13 -0.48 -0.55 8.25 7.37 1zbsA1 ILE 60 HA 0.04 0.10 0.55 -0.75 4.18 4.11 1zbsA1 ILE 60 HB 0.02 0.10 0.09 -0.04 1.89 2.05 1zbsA1 ILE 60 HG12 0.03 0.08 0.03 -0.04 1.49 1.59 1zbsA1 ILE 60 HG13 0.02 -0.06 -0.04 -0.04 1.21 1.09 1zbsA1 ILE 60 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 1zbsA1 ILE 60 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1zbsA1 ARG 61 H 0.03 0.28 0.29 -0.55 8.46 8.51 1zbsA1 ARG 61 HA 0.02 0.14 0.67 -0.75 4.34 4.42 1zbsA1 ARG 61 HB2 0.04 0.04 0.14 -0.04 1.90 2.07 1zbsA1 ARG 61 HB3 0.02 -0.06 0.15 -0.04 1.80 1.87 1zbsA1 ARG 61 HG2 0.02 0.14 -0.15 -0.04 1.67 1.65 1zbsA1 ARG 61 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 1zbsA1 ARG 61 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 1zbsA1 ARG 61 HD3 0.01 -0.06 0.04 -0.04 3.22 3.17 1zbsA1 ALA 62 H 0.00 0.22 0.09 -0.55 8.40 8.16 1zbsA1 ALA 62 HA -0.11 0.19 0.64 -0.75 4.34 4.30 1zbsA1 ALA 62 HB3 -0.14 0.03 0.01 -0.04 1.41 1.27 1zbsA1 VAL 63 H -0.31 0.73 0.41 -0.55 8.24 8.52 1zbsA1 VAL 63 HA -0.05 0.17 0.98 -0.75 4.13 4.48 1zbsA1 VAL 63 HB 0.05 0.01 -0.01 -0.04 2.12 2.13 1zbsA1 VAL 63 HG13 -0.05 -0.02 -0.01 -0.04 0.97 0.85 1zbsA1 VAL 63 HG23 0.18 -0.01 -0.24 -0.04 0.95 0.84 1zbsA1 TYR 64 H 0.07 0.75 0.36 -0.55 8.29 8.93 1zbsA1 TYR 64 HA -0.14 0.23 1.03 -0.75 4.56 4.92 1zbsA1 TYR 64 HB2 -0.33 -0.05 0.16 -0.04 3.06 2.80 1zbsA1 TYR 64 HB3 -0.41 0.00 0.01 -0.04 2.98 2.54 1zbsA1 TYR 64 HD2 -0.14 -0.01 -0.08 -0.04 7.15 6.88 1zbsA1 TYR 64 HE2 0.07 0.03 -0.08 -0.04 6.85 6.83 1zbsA1 PHE 65 H -0.04 0.72 0.36 -0.55 8.34 8.82 1zbsA1 PHE 65 HA -0.22 0.17 1.10 -0.75 4.62 4.92 1zbsA1 PHE 65 HB2 -0.02 0.01 -0.09 -0.04 3.15 3.01 1zbsA1 PHE 65 HB3 -0.09 -0.03 0.10 -0.04 3.06 2.99 1zbsA1 PHE 65 HD2 -0.18 -0.02 -0.23 -0.04 7.28 6.81 1zbsA1 PHE 65 HE2 -0.17 -0.05 -0.21 -0.04 7.38 6.91 1zbsA1 PHE 65 HZ -0.06 0.13 -0.10 -0.04 7.32 7.25 1zbsA1 TYR 66 H -0.81 0.79 0.37 -0.55 8.29 8.10 1zbsA1 TYR 66 HA -0.12 0.47 0.87 -0.75 4.56 5.03 1zbsA1 TYR 66 HB2 -0.30 0.01 0.21 -0.04 3.06 2.94 1zbsA1 TYR 66 HB3 -0.19 -0.12 -0.08 -0.04 2.98 2.55 1zbsA1 TYR 66 HD2 -0.10 0.11 -0.17 -0.04 7.15 6.95 1zbsA1 TYR 66 HE2 0.07 0.01 -0.17 -0.04 6.85 6.72 1zbsA1 GLY 67 H 0.05 0.49 0.22 -0.55 8.43 8.64 1zbsA1 GLY 67 HA2 -0.10 0.35 0.78 -0.51 4.01 4.54 1zbsA1 GLY 67 HA3 0.06 0.13 0.34 -0.51 4.01 4.04 1zbsA1 ALA 68 H 0.03 0.43 0.23 -0.55 8.40 8.54 1zbsA1 ALA 68 HA 0.05 -0.07 0.60 -0.75 4.34 4.17 1zbsA1 ALA 68 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1zbsA1 GLY 69 H 0.07 0.13 0.20 -0.55 8.43 8.29 1zbsA1 GLY 69 HA2 0.14 0.04 0.35 -0.51 4.01 4.03 1zbsA1 GLY 69 HA3 0.19 0.13 0.79 -0.51 4.01 4.61 1zbsA1 CYS 70 H 0.09 0.33 -0.13 -0.55 8.50 8.24 1zbsA1 CYS 70 HA 0.07 0.16 0.40 -0.75 4.58 4.46 1zbsA1 CYS 70 HB2 0.11 0.01 -0.07 -0.04 2.97 2.98 1zbsA1 CYS 70 HB3 0.09 0.04 -0.11 -0.04 2.97 2.95 1zbsA1 THR 71 H -0.03 0.52 -0.51 -0.55 8.28 7.71 1zbsA1 THR 71 HA -0.05 0.10 0.36 -0.75 4.39 4.05 1zbsA1 THR 71 HB -0.23 0.03 0.09 -0.04 4.32 4.17 1zbsA1 THR 71 HG23 -0.21 -0.01 0.10 -0.04 1.22 1.06 1zbsA1 PRO 72 HA 0.01 0.16 0.46 -0.51 4.44 4.55 1zbsA1 PRO 72 HB2 0.00 0.07 0.14 -0.04 2.28 2.45 1zbsA1 PRO 72 HB3 0.01 0.06 0.18 -0.04 2.02 2.22 1zbsA1 PRO 72 HG2 -0.02 0.03 0.01 -0.04 2.03 2.01 1zbsA1 PRO 72 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 1zbsA1 PRO 72 HD2 -0.05 0.02 0.24 -0.04 3.68 3.85 1zbsA1 PRO 72 HD3 -0.01 0.15 0.22 -0.04 3.65 3.96 1zbsA1 ALA 73 H -0.04 -0.16 -0.91 -0.55 8.40 6.75 1zbsA1 ALA 73 HA -0.00 0.25 0.87 -0.75 4.34 4.70 1zbsA1 ALA 73 HB3 -0.03 -0.00 -0.01 -0.04 1.41 1.33 1zbsA1 LYS 74 H -0.02 0.01 -0.01 -0.55 8.42 7.84 1zbsA1 LYS 74 HA 0.03 0.24 0.87 -0.75 4.32 4.71 1zbsA1 LYS 74 HB2 0.05 -0.09 0.03 -0.04 1.87 1.81 1zbsA1 LYS 74 HB3 0.09 0.05 -0.04 -0.04 1.79 1.85 1zbsA1 LYS 74 HG2 0.09 0.05 -0.02 -0.04 1.46 1.53 1zbsA1 LYS 74 HG3 0.10 -0.11 -0.12 -0.04 1.46 1.29 1zbsA1 LYS 74 HD2 0.54 -0.16 0.05 -0.04 1.69 2.08 1zbsA1 LYS 74 HD3 0.19 0.52 0.08 -0.04 1.68 2.43 1zbsA1 LYS 74 HE2 0.25 -0.08 0.02 -0.04 2.99 3.14 1zbsA1 LYS 74 HE3 0.19 0.07 0.07 -0.04 2.99 3.28 1zbsA1 ALA 75 H 0.01 0.26 -0.17 -0.55 8.40 7.95 1zbsA1 ALA 75 HA 0.02 -0.03 0.38 -0.75 4.34 3.96 1zbsA1 ALA 75 HB3 0.02 0.05 -0.08 -0.04 1.41 1.36 1zbsA1 PRO 76 HA -0.00 0.06 0.23 -0.51 4.44 4.23 1zbsA1 PRO 76 HB2 0.00 0.01 0.07 -0.04 2.28 2.32 1zbsA1 PRO 76 HB3 0.00 0.04 0.04 -0.04 2.02 2.07 1zbsA1 PRO 76 HG2 0.01 0.08 -0.09 -0.04 2.03 1.99 1zbsA1 PRO 76 HG3 0.01 0.07 -0.02 -0.04 2.03 2.05 1zbsA1 PRO 76 HD2 0.01 -0.14 -0.58 -0.04 3.68 2.94 1zbsA1 PRO 76 HD3 0.01 0.15 -0.09 -0.04 3.65 3.68 1zbsA1 LEU 78 HA -0.07 -0.10 0.22 -0.75 4.35 3.65 1zbsA1 LEU 78 HB2 -0.10 -0.04 0.03 -0.04 1.64 1.50 1zbsA1 LEU 78 HB3 -0.12 0.12 0.02 -0.04 1.64 1.62 1zbsA1 LEU 78 HG -0.36 0.03 -0.21 -0.04 1.64 1.05 1zbsA1 LEU 78 HD13 -0.19 -0.03 -0.07 -0.04 0.93 0.59 1zbsA1 LEU 78 HD23 -0.81 -0.01 -0.16 -0.04 0.89 -0.13 1zbsA1 ASN 79 H -0.04 0.52 -0.63 -0.55 8.53 7.83 1zbsA1 ASN 79 HA -0.04 0.03 0.28 -0.75 4.76 4.28 1zbsA1 ASN 79 HB2 -0.02 0.02 -0.05 -0.04 2.88 2.80 1zbsA1 ASN 79 HB3 -0.02 0.04 -0.01 -0.04 2.79 2.77 1zbsA1 ASN 79 HD21 -0.01 0.24 0.11 -0.04 7.03 7.32 1zbsA1 ASN 79 HD22 -0.01 -0.15 -0.02 -0.04 7.74 7.52 1zbsA1 GLU 80 H -0.02 0.27 0.03 -0.55 8.60 8.33 1zbsA1 GLU 80 HA -0.02 0.13 0.42 -0.75 4.29 4.06 1zbsA1 GLU 80 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1zbsA1 GLU 80 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.89 1zbsA1 GLU 80 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1zbsA1 GLU 80 HG3 -0.01 0.42 0.15 -0.04 2.34 2.85 1zbsA1 ALA 81 H -0.04 0.08 -0.26 -0.55 8.40 7.64 1zbsA1 ALA 81 HA -0.03 0.04 0.37 -0.75 4.34 3.96 1zbsA1 ALA 81 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1zbsA1 LEU 82 H -0.05 0.66 -0.18 -0.55 8.37 8.25 1zbsA1 LEU 82 HA -0.04 -0.02 0.35 -0.75 4.35 3.89 1zbsA1 LEU 82 HB2 -0.04 0.08 0.06 -0.04 1.64 1.71 1zbsA1 LEU 82 HB3 -0.00 0.01 -0.12 -0.04 1.64 1.49 1zbsA1 LEU 82 HG -0.09 -0.00 -0.05 -0.04 1.64 1.46 1zbsA1 LEU 82 HD13 -0.08 -0.03 -0.22 -0.04 0.93 0.56 1zbsA1 LEU 82 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.87 1zbsA1 ASP 83 H -0.04 0.47 -0.27 -0.55 8.40 8.01 1zbsA1 ASP 83 HA -0.04 0.10 0.24 -0.75 4.63 4.18 1zbsA1 ASP 83 HB2 -0.03 0.07 0.10 -0.04 2.71 2.81 1zbsA1 ASP 83 HB3 -0.03 -0.00 0.06 -0.04 2.70 2.68 1zbsA1 SER 84 H -0.04 0.22 -0.75 -0.55 8.46 7.34 1zbsA1 SER 84 HA -0.06 0.04 0.38 -0.75 4.49 4.10 1zbsA1 SER 84 HB2 -0.04 0.13 0.13 -0.04 3.95 4.13 1zbsA1 SER 84 HB3 -0.04 -0.12 0.09 -0.04 3.93 3.82 1zbsA1 LEU 86 HA -0.06 -0.09 0.31 -0.75 4.35 3.75 1zbsA1 LEU 86 HB2 -0.03 0.00 0.11 -0.04 1.64 1.68 1zbsA1 LEU 86 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.60 1zbsA1 LEU 86 HG -0.02 0.05 0.04 -0.04 1.64 1.67 1zbsA1 LEU 86 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 1zbsA1 LEU 86 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 1zbsA1 PRO 87 HA -0.13 0.30 0.50 -0.51 4.44 4.60 1zbsA1 PRO 87 HB2 -0.35 -0.08 0.02 -0.04 2.28 1.83 1zbsA1 PRO 87 HB3 -0.17 0.04 0.09 -0.04 2.02 1.94 1zbsA1 PRO 87 HG2 -0.63 -0.06 -0.01 -0.04 2.03 1.30 1zbsA1 PRO 87 HG3 -0.23 -0.03 0.04 -0.04 2.03 1.78 1zbsA1 PRO 87 HD2 -0.12 -0.03 0.18 -0.04 3.68 3.67 1zbsA1 PRO 87 HD3 -0.12 0.35 -0.22 -0.04 3.65 3.62 1zbsA1 HIS 88 H -0.13 0.07 -0.45 -0.55 8.41 7.35 1zbsA1 HIS 88 HA -0.01 0.19 0.79 -0.75 4.63 4.84 1zbsA1 HIS 88 HB2 -0.01 0.01 -0.00 -0.04 3.26 3.22 1zbsA1 HIS 88 HB3 -0.01 -0.02 0.13 -0.04 3.20 3.26 1zbsA1 HIS 88 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.86 1zbsA1 HIS 88 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.60 1zbsA1 CYS 89 H -0.01 0.43 -0.41 -0.55 8.50 7.96 1zbsA1 CYS 89 HA 0.02 0.16 0.50 -0.75 4.58 4.50 1zbsA1 CYS 89 HB2 -0.01 0.04 0.00 -0.04 2.97 2.96 1zbsA1 CYS 89 HB3 -0.03 0.04 -0.07 -0.04 2.97 2.87 1zbsA1 ASP 90 H 0.00 0.24 0.16 -0.55 8.40 8.25 1zbsA1 ASP 90 HA 0.01 0.09 0.55 -0.75 4.63 4.53 1zbsA1 ASP 90 HB2 0.01 0.32 0.33 -0.04 2.71 3.32 1zbsA1 ASP 90 HB3 0.01 -0.10 0.04 -0.04 2.70 2.61 1zbsA1 ARG 91 H -0.04 0.30 0.17 -0.55 8.46 8.33 1zbsA1 ARG 91 HA -0.03 0.17 0.95 -0.75 4.34 4.67 1zbsA1 ARG 91 HB2 -0.00 0.02 -0.09 -0.04 1.90 1.78 1zbsA1 ARG 91 HB3 -0.09 -0.05 0.15 -0.04 1.80 1.77 1zbsA1 ARG 91 HG2 -0.06 -0.03 -0.19 -0.04 1.67 1.35 1zbsA1 ARG 91 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1zbsA1 ARG 91 HD2 0.11 0.02 -0.03 -0.04 3.22 3.27 1zbsA1 ARG 91 HD3 0.14 -0.02 -0.03 -0.04 3.22 3.27 1zbsA1 ILE 92 H -0.05 0.23 0.07 -0.55 8.25 7.95 1zbsA1 ILE 92 HA -0.14 0.26 1.01 -0.75 4.18 4.55 1zbsA1 ILE 92 HB -0.05 0.08 -0.13 -0.04 1.89 1.74 1zbsA1 ILE 92 HG12 -0.03 0.07 -0.06 -0.04 1.49 1.43 1zbsA1 ILE 92 HG13 -0.03 -0.10 -0.33 -0.04 1.21 0.71 1zbsA1 ILE 92 HG23 -0.03 0.01 0.01 -0.04 0.93 0.87 1zbsA1 ILE 92 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.67 1zbsA1 GLU 93 H -0.16 0.65 0.31 -0.55 8.60 8.86 1zbsA1 GLU 93 HA 0.00 0.14 0.98 -0.75 4.29 4.66 1zbsA1 GLU 93 HB2 0.12 0.02 0.15 -0.04 2.09 2.34 1zbsA1 GLU 93 HB3 0.09 -0.00 -0.03 -0.04 1.99 2.00 1zbsA1 GLU 93 HG2 0.07 0.02 -0.05 -0.04 2.34 2.34 1zbsA1 GLU 93 HG3 0.02 -0.06 -0.24 -0.04 2.34 2.03 1zbsA1 VAL 94 H 0.01 0.22 0.15 -0.55 8.24 8.07 1zbsA1 VAL 94 HA 0.04 0.21 1.03 -0.75 4.13 4.66 1zbsA1 VAL 94 HB 0.02 -0.04 0.03 -0.04 2.12 2.09 1zbsA1 VAL 94 HG13 0.09 -0.00 -0.09 -0.04 0.97 0.93 1zbsA1 VAL 94 HG23 -0.02 0.02 -0.26 -0.04 0.95 0.66 1zbsA1 ALA 95 H -0.05 0.81 0.39 -0.55 8.40 9.01 1zbsA1 ALA 95 HA 0.06 0.15 0.83 -0.75 4.34 4.62 1zbsA1 ALA 95 HB3 0.10 0.00 -0.02 -0.04 1.41 1.45 1zbsA1 GLY 96 H 0.08 0.13 0.18 -0.55 8.43 8.28 1zbsA1 GLY 96 HA2 0.07 0.17 0.53 -0.51 4.01 4.28 1zbsA1 GLY 96 HA3 0.05 0.01 0.36 -0.51 4.01 3.91 1zbsA1 ASP 97 H 0.02 0.12 -0.18 -0.55 8.40 7.82 1zbsA1 ASP 97 HA -0.03 0.16 0.22 -0.75 4.63 4.22 1zbsA1 ASP 97 HB2 -0.07 0.03 0.02 -0.04 2.71 2.65 1zbsA1 ASP 97 HB3 -0.05 0.08 -0.05 -0.04 2.70 2.64 1zbsA1 LEU 99 HA -0.25 -0.05 0.23 -0.75 4.35 3.53 1zbsA1 LEU 99 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 1zbsA1 LEU 99 HB3 0.03 0.12 -0.00 -0.04 1.64 1.75 1zbsA1 LEU 99 HG -0.06 0.06 -0.33 -0.04 1.64 1.28 1zbsA1 LEU 99 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.79 1zbsA1 LEU 99 HD23 0.11 0.01 -0.01 -0.04 0.89 0.96 1zbsA1 GLY 100 H -0.23 0.37 -1.05 -0.55 8.43 6.97 1zbsA1 GLY 100 HA2 -1.17 0.09 0.33 -0.51 4.01 2.75 1zbsA1 GLY 100 HA3 -0.87 0.04 0.19 -0.51 4.01 2.86 1zbsA1 ALA 101 H -0.29 0.44 0.21 -0.55 8.40 8.22 1zbsA1 ALA 101 HA -0.26 0.06 0.39 -0.75 4.34 3.77 1zbsA1 ALA 101 HB3 -0.17 0.00 -0.12 -0.04 1.41 1.08 1zbsA1 ALA 102 H -0.39 0.13 -0.31 -0.55 8.40 7.29 1zbsA1 ALA 102 HA -0.39 0.04 0.25 -0.75 4.34 3.49 1zbsA1 ALA 102 HB3 -0.94 0.03 -0.09 -0.04 1.41 0.37 1zbsA1 ARG 103 H -0.60 0.55 -0.31 -0.55 8.46 7.55 1zbsA1 ARG 103 HA -0.36 0.14 0.33 -0.75 4.34 3.71 1zbsA1 ARG 103 HB2 -0.71 0.03 0.04 -0.04 1.90 1.22 1zbsA1 ARG 103 HB3 -1.06 0.00 -0.08 -0.04 1.80 0.62 1zbsA1 ARG 103 HG2 -0.45 0.11 -0.06 -0.04 1.67 1.23 1zbsA1 ARG 103 HG3 -0.49 -0.03 -0.08 -0.04 1.67 1.03 1zbsA1 ARG 103 HD2 -0.47 -0.06 -0.16 -0.04 3.22 2.49 1zbsA1 ARG 103 HD3 -1.60 0.01 -0.09 -0.04 3.22 1.50 1zbsA1 ALA 104 H -0.37 0.31 -0.42 -0.55 8.40 7.37 1zbsA1 ALA 104 HA -0.17 0.11 0.32 -0.75 4.34 3.85 1zbsA1 ALA 104 HB3 -0.21 -0.02 0.07 -0.04 1.41 1.22 1zbsA1 LEU 105 H -0.25 0.44 -0.17 -0.55 8.37 7.84 1zbsA1 LEU 105 HA -0.19 0.12 0.57 -0.75 4.35 4.09 1zbsA1 LEU 105 HB2 -0.22 -0.01 -0.04 -0.04 1.64 1.33 1zbsA1 LEU 105 HB3 -0.28 -0.03 -0.13 -0.04 1.64 1.16 1zbsA1 LEU 105 HG -0.14 0.01 -0.14 -0.04 1.64 1.32 1zbsA1 LEU 105 HD13 -0.04 -0.07 -0.46 -0.04 0.93 0.31 1zbsA1 LEU 105 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.64 1zbsA1 CYS 106 H -0.25 0.61 -0.02 -0.55 8.50 8.29 1zbsA1 CYS 106 HA -0.24 0.12 0.59 -0.75 4.58 4.30 1zbsA1 CYS 106 HB2 0.02 0.15 -0.10 -0.04 2.97 3.00 1zbsA1 CYS 106 HB3 0.19 0.19 -0.14 -0.04 2.97 3.17 1zbsA1 GLY 107 H -0.09 0.22 -0.27 -0.55 8.43 7.74 1zbsA1 GLY 107 HA2 0.06 0.22 0.33 -0.51 4.01 4.11 1zbsA1 GLY 107 HA3 0.01 0.01 0.43 -0.51 4.01 3.95 1zbsA1 ASP 108 H 0.04 0.22 0.23 -0.55 8.40 8.35 1zbsA1 ASP 108 HA 0.11 0.37 0.78 -0.75 4.63 5.14 1zbsA1 ASP 108 HB2 -0.01 -0.03 0.18 -0.04 2.71 2.80 1zbsA1 ASP 108 HB3 0.01 0.04 -0.12 -0.04 2.70 2.59 1zbsA1 SER 109 H 0.06 0.34 -0.03 -0.55 8.46 8.29 1zbsA1 SER 109 HA -0.04 0.18 0.94 -0.75 4.49 4.82 1zbsA1 SER 109 HB2 0.00 -0.01 0.10 -0.04 3.95 3.99 1zbsA1 SER 109 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.86 1zbsA1 GLU 110 H -0.04 0.09 0.06 -0.55 8.60 8.16 1zbsA1 GLU 110 HA -0.10 -0.03 0.10 -0.75 4.29 3.51 1zbsA1 GLU 110 HB2 -0.08 0.07 0.07 -0.04 2.09 2.11 1zbsA1 GLU 110 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.98 1zbsA1 GLU 110 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.15 1zbsA1 GLU 110 HG3 -0.07 0.06 0.19 -0.04 2.34 2.49 1zbsA1 GLY 111 H 0.03 0.71 0.39 -0.55 8.43 9.01 1zbsA1 GLY 111 HA2 0.04 0.03 0.36 -0.51 4.01 3.93 1zbsA1 GLY 111 HA3 0.12 0.16 0.46 -0.51 4.01 4.23 1zbsA1 ILE 112 H 0.05 0.40 0.18 -0.55 8.25 8.32 1zbsA1 ILE 112 HA -0.09 0.21 1.20 -0.75 4.18 4.75 1zbsA1 ILE 112 HB -0.02 0.04 0.10 -0.04 1.89 1.97 1zbsA1 ILE 112 HG12 -0.17 -0.01 -0.01 -0.04 1.49 1.27 1zbsA1 ILE 112 HG13 -0.04 -0.09 -0.19 -0.04 1.21 0.86 1zbsA1 ILE 112 HG23 0.00 -0.00 -0.13 -0.04 0.93 0.76 1zbsA1 ILE 112 HD13 0.10 0.02 -0.07 -0.04 0.88 0.90 1zbsA1 ALA 113 H -0.09 0.42 0.27 -0.55 8.40 8.47 1zbsA1 ALA 113 HA -0.11 0.28 0.96 -0.75 4.34 4.72 1zbsA1 ALA 113 HB3 -0.17 -0.02 -0.15 -0.04 1.41 1.03 1zbsA1 CYS 114 H -0.28 0.74 0.36 -0.55 8.50 8.77 1zbsA1 CYS 114 HA -0.02 0.19 1.10 -0.75 4.58 5.09 1zbsA1 CYS 114 HB2 -1.12 -0.03 0.04 -0.04 2.97 1.82 1zbsA1 CYS 114 HB3 0.01 0.05 0.06 -0.04 2.97 3.05 1zbsA1 ILE 115 H 0.02 0.54 0.27 -0.55 8.25 8.54 1zbsA1 ILE 115 HA -0.03 0.24 1.03 -0.75 4.18 4.67 1zbsA1 ILE 115 HB -0.00 -0.07 0.03 -0.04 1.89 1.81 1zbsA1 ILE 115 HG12 -0.07 0.08 -0.19 -0.04 1.49 1.27 1zbsA1 ILE 115 HG13 -0.05 0.00 -0.37 -0.04 1.21 0.76 1zbsA1 ILE 115 HG23 -0.03 -0.02 -0.14 -0.04 0.93 0.70 1zbsA1 ILE 115 HD13 -0.05 0.00 -0.13 -0.04 0.88 0.66 1zbsA1 LEU 116 H -0.02 0.81 0.30 -0.55 8.37 8.91 1zbsA1 LEU 116 HA -0.13 0.19 0.80 -0.75 4.35 4.45 1zbsA1 LEU 116 HB2 -0.08 0.04 -0.07 -0.04 1.64 1.49 1zbsA1 LEU 116 HB3 -0.12 -0.26 0.13 -0.04 1.64 1.34 1zbsA1 LEU 116 HG -0.26 0.19 -0.12 -0.04 1.64 1.41 1zbsA1 LEU 116 HD13 -0.68 0.01 -0.08 -0.04 0.93 0.13 1zbsA1 LEU 116 HD23 -0.81 -0.01 -0.14 -0.04 0.89 -0.11 1zbsA1 GLY 117 H -0.02 0.61 0.04 -0.55 8.43 8.51 1zbsA1 GLY 117 HA2 0.02 -0.06 0.86 -0.51 4.01 4.33 1zbsA1 GLY 117 HA3 0.00 -0.03 0.50 -0.51 4.01 3.97 1zbsA1 THR 118 H 0.01 0.14 0.22 -0.55 8.28 8.10 1zbsA1 THR 118 HA 0.02 0.09 0.50 -0.75 4.39 4.24 1zbsA1 THR 118 HB 0.01 -0.10 0.16 -0.04 4.32 4.34 1zbsA1 THR 118 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 1zbsA1 GLY 119 H 0.03 0.04 -0.02 -0.55 8.43 7.93 1zbsA1 GLY 119 HA2 0.07 0.19 0.82 -0.51 4.01 4.59 1zbsA1 GLY 119 HA3 0.07 0.03 0.30 -0.51 4.01 3.90 1zbsA1 SER 120 H 0.09 0.10 0.19 -0.55 8.46 8.30 1zbsA1 SER 120 HA -0.01 0.31 0.95 -0.75 4.49 5.00 1zbsA1 SER 120 HB2 0.23 -0.15 -0.04 -0.04 3.95 3.94 1zbsA1 SER 120 HB3 0.06 0.14 0.09 -0.04 3.93 4.18 1zbsA1 ASN 121 H 0.15 0.57 0.38 -0.55 8.53 9.08 1zbsA1 ASN 121 HA 0.16 0.13 0.58 -0.75 4.76 4.88 1zbsA1 ASN 121 HB2 0.06 -0.04 -0.42 -0.04 2.88 2.45 1zbsA1 ASN 121 HB3 0.05 -0.05 -0.07 -0.04 2.79 2.68 1zbsA1 ASN 121 HD21 0.04 0.01 0.03 -0.04 7.03 7.06 1zbsA1 ASN 121 HD22 0.03 -0.12 -0.02 -0.04 7.74 7.59 1zbsA1 SER 122 H 0.11 0.33 0.30 -0.55 8.46 8.66 1zbsA1 SER 122 HA 0.10 0.27 0.75 -0.75 4.49 4.86 1zbsA1 SER 122 HB2 0.20 0.04 0.09 -0.04 3.95 4.23 1zbsA1 SER 122 HB3 0.19 0.01 -0.14 -0.04 3.93 3.95 1zbsA1 CYS 123 H 0.02 0.46 0.34 -0.55 8.50 8.76 1zbsA1 CYS 123 HA -0.00 0.16 0.76 -0.75 4.58 4.75 1zbsA1 CYS 123 HB2 -0.03 0.05 0.14 -0.04 2.97 3.08 1zbsA1 CYS 123 HB3 -0.01 -0.00 -0.16 -0.04 2.97 2.76 1zbsA1 LEU 124 H -0.31 0.65 0.42 -0.55 8.37 8.59 1zbsA1 LEU 124 HA -0.35 0.20 0.93 -0.75 4.35 4.39 1zbsA1 LEU 124 HB2 -0.81 0.01 0.13 -0.04 1.64 0.93 1zbsA1 LEU 124 HB3 -0.23 -0.16 0.18 -0.04 1.64 1.38 1zbsA1 LEU 124 HG -0.37 0.02 0.00 -0.04 1.64 1.25 1zbsA1 LEU 124 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 1zbsA1 LEU 124 HD23 -0.12 0.03 -0.03 -0.04 0.89 0.73 1zbsA1 PHE 125 H 0.03 1.11 0.49 -0.55 8.34 9.42 1zbsA1 PHE 125 HA -0.09 0.05 0.83 -0.75 4.62 4.66 1zbsA1 PHE 125 HB2 -0.10 -0.05 -0.09 -0.04 3.15 2.87 1zbsA1 PHE 125 HB3 -0.08 0.10 0.02 -0.04 3.06 3.06 1zbsA1 PHE 125 HD2 -0.08 0.11 -0.33 -0.04 7.28 6.94 1zbsA1 PHE 125 HE2 -0.06 0.11 -0.57 -0.04 7.38 6.82 1zbsA1 PHE 125 HZ -0.06 0.23 -0.52 -0.04 7.32 6.92 1zbsA1 ASP 126 H -0.44 0.43 0.21 -0.55 8.40 8.05 1zbsA1 ASP 126 HA -0.18 0.19 0.88 -0.75 4.63 4.76 1zbsA1 ASP 126 HB2 -0.14 0.04 0.16 -0.04 2.71 2.73 1zbsA1 ASP 126 HB3 -0.14 0.01 0.05 -0.04 2.70 2.58 1zbsA1 GLY 127 H -1.58 0.01 -0.36 -0.55 8.43 5.96 1zbsA1 GLY 127 HA2 -0.39 0.20 -0.44 -0.51 4.01 2.87 1zbsA1 GLY 127 HA3 -0.29 0.28 0.48 -0.51 4.01 3.97 1zbsA1 ARG 128 H -0.65 -0.18 -0.14 -0.55 8.46 6.93 1zbsA1 ARG 128 HA -0.01 0.31 0.81 -0.75 4.34 4.70 1zbsA1 ARG 128 HB2 -0.12 0.02 -0.21 -0.04 1.90 1.56 1zbsA1 ARG 128 HB3 -0.07 -0.04 -0.09 -0.04 1.80 1.55 1zbsA1 ARG 128 HG2 0.01 -0.05 -0.04 -0.04 1.67 1.55 1zbsA1 ARG 128 HG3 0.06 0.04 0.10 -0.04 1.67 1.83 1zbsA1 ARG 128 HD2 -0.03 0.11 -0.07 -0.04 3.22 3.19 1zbsA1 ARG 128 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.05 1zbsA1 GLU 129 H -0.35 -0.01 0.14 -0.55 8.60 7.83 1zbsA1 GLU 129 HA 0.30 0.18 0.65 -0.75 4.29 4.66 1zbsA1 GLU 129 HB2 0.06 0.02 0.08 -0.04 2.09 2.21 1zbsA1 GLU 129 HB3 0.05 0.14 -0.18 -0.04 1.99 1.96 1zbsA1 GLU 129 HG2 -0.07 -0.15 -0.06 -0.04 2.34 2.03 1zbsA1 GLU 129 HG3 -0.02 0.10 -0.22 -0.04 2.34 2.16 1zbsA1 ILE 130 H 0.16 0.16 0.14 -0.55 8.25 8.15 1zbsA1 ILE 130 HA 0.21 0.10 0.65 -0.75 4.18 4.37 1zbsA1 ILE 130 HB 0.05 -0.00 0.12 -0.04 1.89 2.01 1zbsA1 ILE 130 HG12 0.04 0.01 -0.04 -0.04 1.49 1.46 1zbsA1 ILE 130 HG13 0.09 -0.04 0.06 -0.04 1.21 1.29 1zbsA1 ILE 130 HG23 0.01 0.00 -0.14 -0.04 0.93 0.77 1zbsA1 ILE 130 HD13 -0.02 0.02 0.00 -0.04 0.88 0.84 1zbsA1 LYS 131 H -0.00 0.63 0.45 -0.55 8.42 8.94 1zbsA1 LYS 131 HA -0.01 0.17 0.85 -0.75 4.32 4.57 1zbsA1 LYS 131 HB2 -0.06 0.02 0.06 -0.04 1.87 1.85 1zbsA1 LYS 131 HB3 -0.04 0.01 0.00 -0.04 1.79 1.73 1zbsA1 LYS 131 HG2 -0.07 -0.01 -0.07 -0.04 1.46 1.26 1zbsA1 LYS 131 HG3 -0.07 0.01 -0.02 -0.04 1.46 1.35 1zbsA1 LYS 131 HD2 -0.03 0.00 0.05 -0.04 1.69 1.67 1zbsA1 LYS 131 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 1zbsA1 LYS 131 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.85 1zbsA1 LYS 131 HE3 -0.05 0.01 -0.00 -0.04 2.99 2.90 1zbsA1 ALA 132 H -0.06 0.24 0.30 -0.55 8.40 8.34 1zbsA1 ALA 132 HA 0.03 0.15 0.67 -0.75 4.34 4.44 1zbsA1 ALA 132 HB3 0.04 0.04 -0.03 -0.04 1.41 1.41 1zbsA1 ASN 133 H 0.09 0.29 0.15 -0.55 8.53 8.51 1zbsA1 ASN 133 HA 0.15 0.19 0.93 -0.75 4.76 5.27 1zbsA1 ASN 133 HB2 0.04 -0.03 -0.18 -0.04 2.88 2.67 1zbsA1 ASN 133 HB3 0.04 -0.04 0.04 -0.04 2.79 2.79 1zbsA1 ASN 133 HD21 0.03 -0.09 -0.01 -0.04 7.03 6.92 1zbsA1 ASN 133 HD22 0.02 -0.04 -0.02 -0.04 7.74 7.66 1zbsA1 VAL 134 H 0.15 0.29 0.10 -0.55 8.24 8.23 1zbsA1 VAL 134 HA 0.02 0.12 0.82 -0.75 4.13 4.33 1zbsA1 VAL 134 HB -0.05 -0.04 0.17 -0.04 2.12 2.16 1zbsA1 VAL 134 HG13 -0.07 0.09 -0.03 -0.04 0.97 0.91 1zbsA1 VAL 134 HG23 -0.19 0.00 -0.09 -0.04 0.95 0.63 1zbsA1 SER 135 H 0.02 0.17 0.14 -0.55 8.46 8.25 1zbsA1 SER 135 HA 0.04 0.02 0.43 -0.75 4.49 4.22 1zbsA1 SER 135 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 1zbsA1 SER 135 HB3 0.03 -0.11 0.08 -0.04 3.93 3.90 1zbsA1 PRO 136 HA 0.07 0.16 0.51 -0.51 4.44 4.67 1zbsA1 PRO 136 HB2 0.10 -0.21 0.17 -0.04 2.28 2.30 1zbsA1 PRO 136 HB3 0.11 0.29 0.28 -0.04 2.02 2.66 1zbsA1 PRO 136 HG2 0.08 -0.13 0.18 -0.04 2.03 2.11 1zbsA1 PRO 136 HG3 0.08 0.05 0.20 -0.04 2.03 2.31 1zbsA1 PRO 136 HD2 0.05 0.03 0.30 -0.04 3.68 4.03 1zbsA1 PRO 136 HD3 0.06 0.22 0.32 -0.04 3.65 4.21 1zbsA1 LEU 137 H 0.06 0.10 -0.14 -0.55 8.37 7.84 1zbsA1 LEU 137 HA 0.04 0.03 0.27 -0.75 4.35 3.94 1zbsA1 LEU 137 HB2 0.03 0.31 -0.51 -0.04 1.64 1.44 1zbsA1 LEU 137 HB3 0.02 -0.10 -0.09 -0.04 1.64 1.42 1zbsA1 LEU 137 HG 0.02 -0.04 -0.02 -0.04 1.64 1.56 1zbsA1 LEU 137 HD13 0.02 0.04 -0.13 -0.04 0.93 0.82 1zbsA1 LEU 137 HD23 0.01 0.06 -0.09 -0.04 0.89 0.82 1zbsA1 GLY 138 H 0.08 0.01 -0.46 -0.55 8.43 7.51 1zbsA1 GLY 138 HA2 0.14 0.00 0.31 -0.51 4.01 3.95 1zbsA1 GLY 138 HA3 0.09 0.16 0.53 -0.51 4.01 4.27 1zbsA1 TYR 139 H 0.39 0.12 0.11 -0.55 8.29 8.37 1zbsA1 TYR 139 HA 0.05 0.18 0.22 -0.75 4.56 4.26 1zbsA1 TYR 139 HB2 0.04 0.04 0.01 -0.04 3.06 3.12 1zbsA1 TYR 139 HB3 0.05 -0.09 0.11 -0.04 2.98 3.02 1zbsA1 TYR 139 HD2 0.04 -0.03 -0.03 -0.04 7.15 7.09 1zbsA1 TYR 139 HE2 0.00 0.05 -0.05 -0.04 6.85 6.82 1zbsA1 ILE 140 H -0.32 -0.07 -0.41 -0.55 8.25 6.90 1zbsA1 ILE 140 HA -0.33 0.25 0.87 -0.75 4.18 4.22 1zbsA1 ILE 140 HB -0.28 -0.05 0.07 -0.04 1.89 1.59 1zbsA1 ILE 140 HG12 -0.66 0.09 -0.07 -0.04 1.49 0.80 1zbsA1 ILE 140 HG13 -1.79 -0.17 -0.13 -0.04 1.21 -0.92 1zbsA1 ILE 140 HG23 -0.13 0.02 -0.11 -0.04 0.93 0.67 1zbsA1 ILE 140 HD13 -0.17 0.02 -0.01 -0.04 0.88 0.67 1zbsA1 LEU 141 H -0.08 0.06 -0.04 -0.55 8.37 7.76 1zbsA1 LEU 141 HA -0.03 0.19 0.72 -0.75 4.35 4.48 1zbsA1 LEU 141 HB2 -0.01 0.18 0.11 -0.04 1.64 1.88 1zbsA1 LEU 141 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.67 1zbsA1 LEU 141 HG -0.04 -0.11 -0.02 -0.04 1.64 1.43 1zbsA1 LEU 141 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.92 1zbsA1 LEU 141 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 1zbsA1 GLY 142 H 0.01 0.43 -0.30 -0.55 8.43 8.02 1zbsA1 GLY 142 HA2 0.04 0.12 0.58 -0.51 4.01 4.23 1zbsA1 GLY 142 HA3 0.04 0.18 0.42 -0.51 4.01 4.14 1zbsA1 ASP 143 H 0.09 0.58 0.21 -0.55 8.40 8.74 1zbsA1 ASP 143 HA 0.14 -0.02 0.35 -0.75 4.63 4.35 1zbsA1 ASP 143 HB2 0.13 0.22 -0.47 -0.04 2.71 2.55 1zbsA1 ASP 143 HB3 0.12 -0.12 0.20 -0.04 2.70 2.85 1zbsA1 GLU 144 H 0.18 0.10 -0.26 -0.55 8.60 8.07 1zbsA1 GLU 144 HA 0.13 0.09 0.30 -0.75 4.29 4.06 1zbsA1 GLU 144 HB2 0.29 -0.03 -0.05 -0.04 2.09 2.27 1zbsA1 GLU 144 HB3 0.22 0.10 -0.11 -0.04 1.99 2.16 1zbsA1 GLU 144 HG2 0.08 0.04 -0.22 -0.04 2.34 2.19 1zbsA1 GLU 144 HG3 0.08 0.05 -0.11 -0.04 2.34 2.33 1zbsA1 GLY 145 H 0.12 0.13 0.07 -0.55 8.43 8.21 1zbsA1 GLY 145 HA2 0.20 -0.02 0.16 -0.51 4.01 3.84 1zbsA1 GLY 145 HA3 0.21 0.08 0.19 -0.51 4.01 3.97 1zbsA1 SER 146 H 0.08 0.37 -0.63 -0.55 8.46 7.73 1zbsA1 SER 146 HA 0.01 0.10 0.35 -0.75 4.49 4.20 1zbsA1 SER 146 HB2 0.05 0.03 -0.38 -0.04 3.95 3.61 1zbsA1 SER 146 HB3 0.06 -0.03 -0.22 -0.04 3.93 3.71 1zbsA1 GLY 147 H 0.04 0.83 0.25 -0.55 8.43 9.00 1zbsA1 GLY 147 HA2 0.03 0.05 0.35 -0.51 4.01 3.93 1zbsA1 GLY 147 HA3 0.05 0.05 0.34 -0.51 4.01 3.94 1zbsA1 ALA 148 H 0.05 0.41 -0.03 -0.55 8.40 8.28 1zbsA1 ALA 148 HA 0.03 0.09 0.44 -0.75 4.34 4.14 1zbsA1 ALA 148 HB3 0.05 -0.01 0.16 -0.04 1.41 1.57 1zbsA1 VAL 149 H 0.09 0.12 -0.21 -0.55 8.24 7.69 1zbsA1 VAL 149 HA 0.11 0.13 0.47 -0.75 4.13 4.09 1zbsA1 VAL 149 HB 0.07 -0.01 0.11 -0.04 2.12 2.25 1zbsA1 VAL 149 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.86 1zbsA1 VAL 149 HG23 0.11 0.07 -0.00 -0.04 0.95 1.09 1zbsA1 LEU 150 H 0.02 0.64 -0.11 -0.55 8.37 8.38 1zbsA1 LEU 150 HA -0.03 0.02 0.31 -0.75 4.35 3.90 1zbsA1 LEU 150 HB2 -0.03 0.03 0.02 -0.04 1.64 1.62 1zbsA1 LEU 150 HB3 -0.12 -0.03 -0.07 -0.04 1.64 1.38 1zbsA1 LEU 150 HG -0.06 0.22 -0.27 -0.04 1.64 1.49 1zbsA1 LEU 150 HD13 -0.39 -0.01 -0.13 -0.04 0.93 0.35 1zbsA1 LEU 150 HD23 -0.28 -0.02 -0.05 -0.04 0.89 0.50 1zbsA1 GLY 151 H 0.06 0.39 -0.50 -0.55 8.43 7.84 1zbsA1 GLY 151 HA2 0.16 -0.05 0.34 -0.51 4.01 3.96 1zbsA1 GLY 151 HA3 0.14 0.30 0.26 -0.51 4.01 4.20 1zbsA1 ARG 152 H 0.11 0.53 -0.06 -0.55 8.46 8.49 1zbsA1 ARG 152 HA 0.08 0.01 0.44 -0.75 4.34 4.12 1zbsA1 ARG 152 HB2 0.09 -0.04 0.05 -0.04 1.90 1.96 1zbsA1 ARG 152 HB3 0.15 0.00 0.10 -0.04 1.80 2.02 1zbsA1 ARG 152 HG2 0.12 0.04 0.16 -0.04 1.67 1.94 1zbsA1 ARG 152 HG3 0.07 0.02 -0.08 -0.04 1.67 1.64 1zbsA1 ARG 152 HD2 0.05 -0.05 -0.05 -0.04 3.22 3.13 1zbsA1 ARG 152 HD3 0.09 -0.06 -0.00 -0.04 3.22 3.21 1zbsA1 LEU 153 H 0.06 0.65 -0.16 -0.55 8.37 8.37 1zbsA1 LEU 153 HA 0.02 0.01 0.41 -0.75 4.35 4.04 1zbsA1 LEU 153 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 1zbsA1 LEU 153 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.56 1zbsA1 LEU 153 HG 0.04 0.16 0.03 -0.04 1.64 1.83 1zbsA1 LEU 153 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1zbsA1 LEU 153 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1zbsA1 PHE 154 H 0.15 0.73 -0.09 -0.55 8.34 8.58 1zbsA1 PHE 154 HA -0.08 -0.02 0.33 -0.75 4.62 4.09 1zbsA1 PHE 154 HB2 -0.05 0.03 0.08 -0.04 3.15 3.18 1zbsA1 PHE 154 HB3 -0.09 0.10 0.16 -0.04 3.06 3.20 1zbsA1 PHE 154 HD2 -0.20 0.03 -0.07 -0.04 7.28 6.99 1zbsA1 PHE 154 HE2 -0.38 -0.01 -0.11 -0.04 7.38 6.84 1zbsA1 PHE 154 HZ 0.31 0.01 -0.13 -0.04 7.32 7.47 1zbsA1 ILE 155 H -0.05 0.70 -0.00 -0.55 8.25 8.35 1zbsA1 ILE 155 HA -0.71 -0.03 0.37 -0.75 4.18 3.06 1zbsA1 ILE 155 HB -0.28 -0.09 0.06 -0.04 1.89 1.54 1zbsA1 ILE 155 HG12 0.02 -0.00 -0.03 -0.04 1.49 1.44 1zbsA1 ILE 155 HG13 -0.04 0.12 0.06 -0.04 1.21 1.31 1zbsA1 ILE 155 HG23 -0.30 0.10 0.05 -0.04 0.93 0.74 1zbsA1 ILE 155 HD13 0.00 -0.03 -0.24 -0.04 0.88 0.57 1zbsA1 GLY 156 H -0.09 0.52 -0.42 -0.55 8.43 7.90 1zbsA1 GLY 156 HA2 -0.06 -0.03 0.36 -0.51 4.01 3.78 1zbsA1 GLY 156 HA3 -0.04 0.13 0.32 -0.51 4.01 3.91 1zbsA1 SER 157 H -0.12 0.62 0.02 -0.55 8.46 8.43 1zbsA1 SER 157 HA -0.09 0.04 0.36 -0.75 4.49 4.06 1zbsA1 SER 157 HB2 -0.08 -0.09 0.01 -0.04 3.95 3.75 1zbsA1 SER 157 HB3 -0.06 0.03 0.09 -0.04 3.93 3.94 1zbsA1 LEU 158 H -0.41 0.67 -0.24 -0.55 8.37 7.85 1zbsA1 LEU 158 HA -0.29 -0.06 0.38 -0.75 4.35 3.62 1zbsA1 LEU 158 HB2 -1.05 0.10 0.03 -0.04 1.64 0.68 1zbsA1 LEU 158 HB3 -0.63 0.08 0.14 -0.04 1.64 1.19 1zbsA1 LEU 158 HG -0.30 -0.10 -0.16 -0.04 1.64 1.04 1zbsA1 LEU 158 HD13 -0.34 -0.00 -0.25 -0.04 0.93 0.30 1zbsA1 LEU 158 HD23 -0.88 0.01 -0.06 -0.04 0.89 -0.08 1zbsA1 LEU 159 H -0.22 0.79 -0.09 -0.55 8.37 8.30 1zbsA1 LEU 159 HA -0.10 -0.07 0.43 -0.75 4.35 3.86 1zbsA1 LEU 159 HB2 -0.11 0.38 0.23 -0.04 1.64 2.11 1zbsA1 LEU 159 HB3 -0.05 -0.02 0.00 -0.04 1.64 1.53 1zbsA1 LEU 159 HG -0.02 -0.09 0.06 -0.04 1.64 1.55 1zbsA1 LEU 159 HD13 -0.07 -0.03 -0.01 -0.04 0.93 0.78 1zbsA1 LEU 159 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.81 1zbsA1 LYS 160 H -0.10 0.33 -0.51 -0.55 8.42 7.59 1zbsA1 LYS 160 HA -0.04 0.15 0.85 -0.75 4.32 4.53 1zbsA1 LYS 160 HB2 -0.05 0.02 0.09 -0.04 1.87 1.89 1zbsA1 LYS 160 HB3 -0.03 -0.05 0.16 -0.04 1.79 1.82 1zbsA1 LYS 160 HG2 -0.03 -0.03 -0.25 -0.04 1.46 1.10 1zbsA1 LYS 160 HG3 -0.04 0.21 -0.01 -0.04 1.46 1.57 1zbsA1 LYS 160 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1zbsA1 LYS 160 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1zbsA1 LYS 160 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1zbsA1 LYS 160 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.92 1zbsA1 GLY 161 H -0.07 0.33 -0.42 -0.55 8.43 7.72 1zbsA1 GLY 161 HA2 -0.05 -0.04 0.30 -0.51 4.01 3.71 1zbsA1 GLY 161 HA3 -0.03 -0.00 0.33 -0.51 4.01 3.80 1zbsA1 GLN 162 H -0.08 0.67 -0.14 -0.55 8.47 8.38 1zbsA1 GLN 162 HA -0.03 0.21 0.69 -0.75 4.36 4.47 1zbsA1 GLN 162 HB2 -0.07 -0.04 0.02 -0.04 2.15 2.02 1zbsA1 GLN 162 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 1zbsA1 GLN 162 HG2 -0.05 0.11 -0.17 -0.04 2.40 2.25 1zbsA1 GLN 162 HG3 -0.03 -0.06 -0.02 -0.04 2.39 2.23 1zbsA1 GLN 162 HE21 -0.02 -0.09 -0.06 -0.04 6.97 6.76 1zbsA1 GLN 162 HE22 -0.03 0.48 -0.09 -0.04 7.69 8.00 1zbsA1 PRO 164 HA 0.01 -0.03 0.21 -0.51 4.44 4.11 1zbsA1 PRO 164 HB2 0.03 -0.02 -0.02 -0.04 2.28 2.23 1zbsA1 PRO 164 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1zbsA1 PRO 164 HG2 0.04 -0.00 0.07 -0.04 2.03 2.09 1zbsA1 PRO 164 HG3 0.02 0.02 0.14 -0.04 2.03 2.17 1zbsA1 PRO 164 HD2 0.04 -0.02 0.01 -0.04 3.68 3.66 1zbsA1 PRO 164 HD3 0.03 0.01 0.08 -0.04 3.65 3.73 1zbsA1 GLU 165 H 0.01 0.14 0.11 -0.55 8.60 8.31 1zbsA1 GLU 165 HA 0.00 0.02 0.48 -0.75 4.29 4.03 1zbsA1 GLU 165 HB2 0.01 0.04 0.16 -0.04 2.09 2.25 1zbsA1 GLU 165 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 1zbsA1 GLU 165 HG2 0.00 -0.01 0.08 -0.04 2.34 2.38 1zbsA1 GLU 165 HG3 0.01 0.04 0.03 -0.04 2.34 2.37 1zbsA1 GLY 166 H 0.01 0.11 0.21 -0.55 8.43 8.21 1zbsA1 GLY 166 HA2 0.03 -0.01 0.40 -0.51 4.01 3.92 1zbsA1 GLY 166 HA3 0.03 0.26 0.67 -0.51 4.01 4.47 1zbsA1 LEU 167 H 0.03 0.50 -0.39 -0.55 8.37 7.97 1zbsA1 LEU 167 HA 0.11 0.08 0.33 -0.75 4.35 4.13 1zbsA1 LEU 167 HB2 0.04 0.07 0.05 -0.04 1.64 1.76 1zbsA1 LEU 167 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 1zbsA1 LEU 167 HG 0.19 -0.04 -0.16 -0.04 1.64 1.60 1zbsA1 LEU 167 HD13 -0.05 0.00 -0.00 -0.04 0.93 0.84 1zbsA1 LEU 167 HD23 0.12 0.01 -0.07 -0.04 0.89 0.90 1zbsA1 CYS 168 H -0.00 0.14 -0.12 -0.55 8.50 7.97 1zbsA1 CYS 168 HA -0.06 0.10 0.37 -0.75 4.58 4.24 1zbsA1 CYS 168 HB2 -0.07 0.15 0.10 -0.04 2.97 3.11 1zbsA1 CYS 168 HB3 -0.02 -0.11 0.10 -0.04 2.97 2.90 1zbsA1 GLU 169 H 0.03 0.04 -0.16 -0.55 8.60 7.96 1zbsA1 GLU 169 HA 0.04 0.04 0.39 -0.75 4.29 4.00 1zbsA1 GLU 169 HB2 0.03 0.08 0.11 -0.04 2.09 2.28 1zbsA1 GLU 169 HB3 0.03 0.04 0.05 -0.04 1.99 2.07 1zbsA1 GLU 169 HG2 0.02 0.05 0.05 -0.04 2.34 2.41 1zbsA1 GLU 169 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1zbsA1 ALA 170 H 0.09 0.52 -0.30 -0.55 8.40 8.16 1zbsA1 ALA 170 HA 0.09 0.02 0.43 -0.75 4.34 4.13 1zbsA1 ALA 170 HB3 0.20 0.02 0.06 -0.04 1.41 1.65 1zbsA1 PHE 171 H 0.16 0.52 -0.16 -0.55 8.34 8.31 1zbsA1 PHE 171 HA -0.52 0.04 0.47 -0.75 4.62 3.86 1zbsA1 PHE 171 HB2 -0.43 0.02 0.08 -0.04 3.15 2.79 1zbsA1 PHE 171 HB3 -0.20 0.09 0.23 -0.04 3.06 3.13 1zbsA1 PHE 171 HD2 -0.90 -0.00 -0.11 -0.04 7.28 6.23 1zbsA1 PHE 171 HE2 -0.40 -0.01 -0.06 -0.04 7.38 6.86 1zbsA1 PHE 171 HZ -1.88 0.02 -0.05 -0.04 7.32 5.37 1zbsA1 LEU 172 H 0.12 0.68 0.08 -0.55 8.37 8.70 1zbsA1 LEU 172 HA -0.07 -0.02 0.32 -0.75 4.35 3.83 1zbsA1 LEU 172 HB2 0.04 0.00 0.11 -0.04 1.64 1.75 1zbsA1 LEU 172 HB3 0.03 0.26 0.05 -0.04 1.64 1.94 1zbsA1 LEU 172 HG 0.13 0.17 0.02 -0.04 1.64 1.92 1zbsA1 LEU 172 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1zbsA1 LEU 172 HD23 0.13 -0.02 -0.23 -0.04 0.89 0.73 1zbsA1 GLN 173 H -0.01 0.47 -0.25 -0.55 8.47 8.13 1zbsA1 GLN 173 HA -0.02 0.03 0.51 -0.75 4.36 4.12 1zbsA1 GLN 173 HB2 0.00 0.18 0.15 -0.04 2.15 2.44 1zbsA1 GLN 173 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.95 1zbsA1 GLN 173 HG2 0.00 -0.04 0.05 -0.04 2.40 2.37 1zbsA1 GLN 173 HG3 0.01 -0.06 0.06 -0.04 2.39 2.36 1zbsA1 GLN 173 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.88 1zbsA1 GLN 173 HE22 0.02 -0.04 0.02 -0.04 7.69 7.64 1zbsA1 GLU 174 H -0.13 0.37 -0.23 -0.55 8.60 8.06 1zbsA1 GLU 174 HA -0.16 0.02 0.44 -0.75 4.29 3.84 1zbsA1 GLU 174 HB2 -0.09 0.08 0.18 -0.04 2.09 2.22 1zbsA1 GLU 174 HB3 -0.52 0.08 0.17 -0.04 1.99 1.68 1zbsA1 GLU 174 HG2 -0.83 0.00 -0.17 -0.04 2.34 1.31 1zbsA1 GLU 174 HG3 -0.22 -0.04 0.07 -0.04 2.34 2.12 1zbsA1 TYR 175 H -0.23 0.32 -0.26 -0.55 8.29 7.58 1zbsA1 TYR 175 HA -0.04 0.16 0.73 -0.75 4.56 4.66 1zbsA1 TYR 175 HB2 -0.35 0.00 -0.01 -0.04 3.06 2.66 1zbsA1 TYR 175 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 1zbsA1 TYR 175 HD2 -0.62 0.11 0.00 -0.04 7.15 6.60 1zbsA1 TYR 175 HE2 -0.22 -0.02 -0.01 -0.04 6.85 6.56 1zbsA1 GLY 176 H -0.04 0.19 -0.43 -0.55 8.43 7.61 1zbsA1 GLY 176 HA2 0.01 -0.02 0.35 -0.51 4.01 3.85 1zbsA1 GLY 176 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 1zbsA1 LEU 177 H 0.02 0.58 0.04 -0.55 8.37 8.46 1zbsA1 LEU 177 HA 0.08 0.19 1.00 -0.75 4.35 4.87 1zbsA1 LEU 177 HB2 0.03 -0.03 -0.06 -0.04 1.64 1.54 1zbsA1 LEU 177 HB3 0.11 -0.07 0.02 -0.04 1.64 1.66 1zbsA1 LEU 177 HG 0.17 0.33 -0.32 -0.04 1.64 1.78 1zbsA1 LEU 177 HD13 0.22 -0.02 -0.09 -0.04 0.93 1.00 1zbsA1 LEU 177 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.01 1zbsA1 THR 178 H 0.07 0.15 0.21 -0.55 8.28 8.16 1zbsA1 THR 178 HA 0.04 0.26 0.80 -0.75 4.39 4.74 1zbsA1 THR 178 HB 0.03 0.17 -0.08 -0.04 4.32 4.40 1zbsA1 THR 178 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.12 1zbsA1 SER 179 H 0.03 0.22 0.15 -0.55 8.46 8.32 1zbsA1 SER 179 HA 0.05 0.13 0.41 -0.75 4.49 4.32 1zbsA1 SER 179 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 1zbsA1 SER 179 HB3 0.02 -0.00 0.10 -0.04 3.93 4.01 1zbsA1 ALA 180 H 0.03 0.10 -0.10 -0.55 8.40 7.89 1zbsA1 ALA 180 HA 0.03 0.11 0.38 -0.75 4.34 4.10 1zbsA1 ALA 180 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1zbsA1 ASP 181 H 0.04 0.04 -0.30 -0.55 8.40 7.64 1zbsA1 ASP 181 HA 0.02 0.09 0.42 -0.75 4.63 4.40 1zbsA1 ASP 181 HB2 0.08 -0.08 0.17 -0.04 2.71 2.84 1zbsA1 ASP 181 HB3 0.05 0.10 0.05 -0.04 2.70 2.86 1zbsA1 ILE 182 H 0.10 0.44 -0.14 -0.55 8.25 8.09 1zbsA1 ILE 182 HA 0.20 0.05 0.40 -0.75 4.18 4.07 1zbsA1 ILE 182 HB 0.12 0.12 0.17 -0.04 1.89 2.26 1zbsA1 ILE 182 HG12 0.32 0.01 -0.03 -0.04 1.49 1.75 1zbsA1 ILE 182 HG13 0.16 0.08 0.03 -0.04 1.21 1.44 1zbsA1 ILE 182 HG23 0.23 -0.00 -0.10 -0.04 0.93 1.01 1zbsA1 ILE 182 HD13 0.11 -0.02 -0.12 -0.04 0.88 0.81 1zbsA1 ILE 183 H 0.10 0.47 -0.11 -0.55 8.25 8.15 1zbsA1 ILE 183 HA 0.33 0.02 0.35 -0.75 4.18 4.13 1zbsA1 ILE 183 HB 0.07 0.08 0.14 -0.04 1.89 2.15 1zbsA1 ILE 183 HG12 0.09 0.18 0.05 -0.04 1.49 1.77 1zbsA1 ILE 183 HG13 0.04 -0.04 -0.02 -0.04 1.21 1.15 1zbsA1 ILE 183 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.79 1zbsA1 ILE 183 HD13 0.18 -0.01 -0.03 -0.04 0.88 0.99 1zbsA1 GLU 184 H 0.04 0.52 -0.16 -0.55 8.60 8.46 1zbsA1 GLU 184 HA 0.04 -0.00 0.39 -0.75 4.29 3.96 1zbsA1 GLU 184 HB2 0.01 -0.03 0.10 -0.04 2.09 2.12 1zbsA1 GLU 184 HB3 -0.02 0.09 0.21 -0.04 1.99 2.24 1zbsA1 GLU 184 HG2 -0.05 0.04 -0.30 -0.04 2.34 1.99 1zbsA1 GLU 184 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23 1zbsA1 SER 185 H -0.16 0.63 -0.08 -0.55 8.46 8.30 1zbsA1 SER 185 HA -0.25 0.02 0.32 -0.75 4.49 3.83 1zbsA1 SER 185 HB2 -1.21 0.04 0.09 -0.04 3.95 2.84 1zbsA1 SER 185 HB3 -1.37 -0.04 -0.01 -0.04 3.93 2.47 1zbsA1 VAL 186 H -0.11 0.60 -0.12 -0.55 8.24 8.06 1zbsA1 VAL 186 HA -0.08 -0.00 0.55 -0.75 4.13 3.85 1zbsA1 VAL 186 HB -0.16 0.07 0.14 -0.04 2.12 2.13 1zbsA1 VAL 186 HG13 -0.64 -0.03 -0.12 -0.04 0.97 0.14 1zbsA1 VAL 186 HG23 0.17 -0.00 0.01 -0.04 0.95 1.09 1zbsA1 TYR 187 H 0.11 0.63 -0.00 -0.55 8.29 8.49 1zbsA1 TYR 187 HA 0.03 0.17 0.93 -0.75 4.56 4.94 1zbsA1 TYR 187 HB2 0.00 0.08 0.06 -0.04 3.06 3.17 1zbsA1 TYR 187 HB3 0.01 -0.06 0.08 -0.04 2.98 2.97 1zbsA1 TYR 187 HD2 0.02 0.15 0.09 -0.04 7.15 7.37 1zbsA1 TYR 187 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.79 1zbsA1 ARG 188 H 0.04 0.61 0.05 -0.55 8.46 8.62 1zbsA1 ARG 188 HA 0.03 0.16 0.95 -0.75 4.34 4.73 1zbsA1 ARG 188 HB2 0.03 0.00 0.11 -0.04 1.90 2.00 1zbsA1 ARG 188 HB3 0.01 -0.06 0.19 -0.04 1.80 1.90 1zbsA1 ARG 188 HG2 0.01 -0.06 0.03 -0.04 1.67 1.62 1zbsA1 ARG 188 HG3 0.03 0.11 0.00 -0.04 1.67 1.78 1zbsA1 ARG 188 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.10 1zbsA1 ARG 188 HD3 0.06 0.00 -0.22 -0.04 3.22 3.03 1zbsA1 LYS 189 H -0.04 0.27 -0.09 -0.55 8.42 8.01 1zbsA1 LYS 189 HA -0.04 0.14 0.90 -0.75 4.32 4.56 1zbsA1 LYS 189 HB2 -0.12 -0.04 0.12 -0.04 1.87 1.79 1zbsA1 LYS 189 HB3 -0.09 0.10 -0.03 -0.04 1.79 1.73 1zbsA1 LYS 189 HG2 -0.10 -0.07 -0.01 -0.04 1.46 1.24 1zbsA1 LYS 189 HG3 -0.04 -0.00 0.08 -0.04 1.46 1.46 1zbsA1 LYS 189 HD2 -0.03 0.19 -0.07 -0.04 1.69 1.74 1zbsA1 LYS 189 HD3 -0.06 -0.06 -0.30 -0.04 1.68 1.21 1zbsA1 LYS 189 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 1zbsA1 LYS 189 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1zbsA1 PRO 190 HA -0.19 0.03 0.51 -0.51 4.44 4.28 1zbsA1 PRO 190 HB2 -0.25 -0.01 0.02 -0.04 2.28 1.99 1zbsA1 PRO 190 HB3 -0.16 0.03 0.09 -0.04 2.02 1.95 1zbsA1 PRO 190 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 1zbsA1 PRO 190 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1zbsA1 PRO 190 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1zbsA1 PRO 190 HD3 -0.03 0.15 0.15 -0.04 3.65 3.88 1zbsA1 PHE 191 H -0.48 0.09 0.18 -0.55 8.34 7.58 1zbsA1 PHE 191 HA -0.05 -0.06 0.41 -0.75 4.62 4.17 1zbsA1 PHE 191 HB2 -0.01 0.25 -0.05 -0.04 3.15 3.30 1zbsA1 PHE 191 HB3 -0.03 -0.16 0.21 -0.04 3.06 3.05 1zbsA1 PHE 191 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1zbsA1 PHE 191 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1zbsA1 PHE 191 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1zbsA1 PRO 192 HA 0.03 0.18 0.38 -0.51 4.44 4.53 1zbsA1 PRO 192 HB2 -0.11 -0.12 0.06 -0.04 2.28 2.08 1zbsA1 PRO 192 HB3 -0.03 0.18 0.26 -0.04 2.02 2.39 1zbsA1 PRO 192 HG2 0.03 0.01 0.12 -0.04 2.03 2.15 1zbsA1 PRO 192 HG3 -0.04 0.45 0.09 -0.04 2.03 2.50 1zbsA1 PRO 192 HD2 -0.06 -0.06 0.20 -0.04 3.68 3.72 1zbsA1 PRO 192 HD3 -0.09 -0.02 0.16 -0.04 3.65 3.66 1zbsA1 ASN 193 H -0.32 0.08 -0.26 -0.55 8.53 7.49 1zbsA1 ASN 193 HA -0.54 0.11 0.43 -0.75 4.76 4.01 1zbsA1 ASN 193 HB2 -0.19 -0.01 0.03 -0.04 2.88 2.67 1zbsA1 ASN 193 HB3 -0.77 -0.01 0.10 -0.04 2.79 2.06 1zbsA1 ASN 193 HD21 0.09 0.05 0.02 -0.04 7.03 7.15 1zbsA1 ASN 193 HD22 0.02 -0.06 -0.03 -0.04 7.74 7.62 1zbsA1 ARG 194 H 0.01 0.21 -0.15 -0.55 8.46 7.98 1zbsA1 ARG 194 HA -0.05 -0.01 0.46 -0.75 4.34 3.98 1zbsA1 ARG 194 HB2 0.05 0.19 0.14 -0.04 1.90 2.24 1zbsA1 ARG 194 HB3 -0.04 0.03 0.02 -0.04 1.80 1.77 1zbsA1 ARG 194 HG2 -0.07 0.06 0.14 -0.04 1.67 1.75 1zbsA1 ARG 194 HG3 -0.01 -0.15 0.09 -0.04 1.67 1.56 1zbsA1 ARG 194 HD2 -0.27 0.05 0.04 -0.04 3.22 3.00 1zbsA1 ARG 194 HD3 -0.19 0.01 0.06 -0.04 3.22 3.05 1zbsA1 PHE 195 H 0.13 0.37 -0.21 -0.55 8.34 8.08 1zbsA1 PHE 195 HA -0.15 0.05 0.39 -0.75 4.62 4.16 1zbsA1 PHE 195 HB2 -0.02 0.06 0.05 -0.04 3.15 3.21 1zbsA1 PHE 195 HB3 -0.03 0.16 0.14 -0.04 3.06 3.29 1zbsA1 PHE 195 HD2 0.03 0.02 -0.07 -0.04 7.28 7.21 1zbsA1 PHE 195 HE2 0.17 -0.00 -0.05 -0.04 7.38 7.45 1zbsA1 PHE 195 HZ 0.23 -0.06 -0.09 -0.04 7.32 7.37 1zbsA1 LEU 196 H 0.06 0.57 -0.08 -0.55 8.37 8.38 1zbsA1 LEU 196 HA 0.01 0.04 0.37 -0.75 4.35 4.02 1zbsA1 LEU 196 HB2 -0.00 0.02 0.23 -0.04 1.64 1.85 1zbsA1 LEU 196 HB3 0.09 0.01 0.09 -0.04 1.64 1.79 1zbsA1 LEU 196 HG 0.24 0.11 0.05 -0.04 1.64 2.01 1zbsA1 LEU 196 HD13 0.16 -0.02 -0.03 -0.04 0.93 1.00 1zbsA1 LEU 196 HD23 0.20 -0.02 -0.11 -0.04 0.89 0.92 1zbsA1 ALA 197 H -0.09 0.53 -0.17 -0.55 8.40 8.12 1zbsA1 ALA 197 HA -0.01 0.26 0.28 -0.75 4.34 4.11 1zbsA1 ALA 197 HB3 -0.03 -0.04 0.03 -0.04 1.41 1.33 1zbsA1 GLY 198 H -0.44 0.46 -0.62 -0.55 8.43 7.29 1zbsA1 GLY 198 HA2 -0.20 0.02 0.57 -0.51 4.01 3.89 1zbsA1 GLY 198 HA3 -0.48 0.12 0.35 -0.51 4.01 3.49 1zbsA1 PHE 199 H -0.16 0.30 -0.43 -0.55 8.34 7.50 1zbsA1 PHE 199 HA -0.11 0.19 0.82 -0.75 4.62 4.78 1zbsA1 PHE 199 HB2 0.01 0.10 0.06 -0.04 3.15 3.28 1zbsA1 PHE 199 HB3 0.20 -0.08 0.14 -0.04 3.06 3.27 1zbsA1 PHE 199 HD2 -0.81 0.05 0.01 -0.04 7.28 6.49 1zbsA1 PHE 199 HE2 -1.08 -0.02 -0.11 -0.04 7.38 6.13 1zbsA1 PHE 199 HZ -0.72 -0.03 -0.08 -0.04 7.32 6.45 1zbsA1 SER 200 H 0.05 0.29 -0.26 -0.55 8.46 7.99 1zbsA1 SER 200 HA 0.14 0.04 0.40 -0.75 4.49 4.32 1zbsA1 SER 200 HB2 0.11 0.14 0.13 -0.04 3.95 4.28 1zbsA1 SER 200 HB3 0.12 0.05 0.04 -0.04 3.93 4.10 1zbsA1 PRO 201 HA -0.05 0.04 0.35 -0.51 4.44 4.26 1zbsA1 PRO 201 HB2 0.15 0.08 -0.05 -0.04 2.28 2.41 1zbsA1 PRO 201 HB3 0.00 0.05 0.03 -0.04 2.02 2.06 1zbsA1 PRO 201 HG2 0.04 0.12 0.02 -0.04 2.03 2.16 1zbsA1 PRO 201 HG3 -0.03 0.01 0.02 -0.04 2.03 1.99 1zbsA1 PRO 201 HD2 0.10 0.23 -0.20 -0.04 3.68 3.76 1zbsA1 PRO 201 HD3 0.05 0.06 0.04 -0.04 3.65 3.77 1zbsA1 PHE 202 H 0.37 0.21 -0.53 -0.55 8.34 7.84 1zbsA1 PHE 202 HA 0.20 0.08 0.40 -0.75 4.62 4.56 1zbsA1 PHE 202 HB2 0.50 0.01 0.03 -0.04 3.15 3.65 1zbsA1 PHE 202 HB3 0.33 0.15 0.06 -0.04 3.06 3.55 1zbsA1 PHE 202 HD2 0.14 0.02 -0.16 -0.04 7.28 7.24 1zbsA1 PHE 202 HE2 0.27 0.01 -0.12 -0.04 7.38 7.49 1zbsA1 PHE 202 HZ 0.01 -0.02 -0.09 -0.04 7.32 7.19 1zbsA1 ILE 203 H 0.15 0.35 -0.10 -0.55 8.25 8.10 1zbsA1 ILE 203 HA -0.21 0.03 0.37 -0.75 4.18 3.61 1zbsA1 ILE 203 HB 0.06 0.08 0.17 -0.04 1.89 2.16 1zbsA1 ILE 203 HG12 -1.38 -0.04 -0.04 -0.04 1.49 -0.01 1zbsA1 ILE 203 HG13 -0.29 0.15 0.05 -0.04 1.21 1.08 1zbsA1 ILE 203 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.62 1zbsA1 ILE 203 HD13 -0.15 -0.02 -0.16 -0.04 0.88 0.51 1zbsA1 ALA 204 H 0.05 0.66 -0.01 -0.55 8.40 8.55 1zbsA1 ALA 204 HA -0.10 0.00 0.33 -0.75 4.34 3.82 1zbsA1 ALA 204 HB3 -0.37 0.02 0.02 -0.04 1.41 1.03 1zbsA1 GLN 205 H -0.12 0.38 -0.53 -0.55 8.47 7.65 1zbsA1 GLN 205 HA -0.19 0.04 0.51 -0.75 4.36 3.97 1zbsA1 GLN 205 HB2 -0.23 0.15 0.15 -0.04 2.15 2.17 1zbsA1 GLN 205 HB3 -0.36 -0.07 0.14 -0.04 2.02 1.69 1zbsA1 GLN 205 HG2 -0.15 -0.06 0.04 -0.04 2.40 2.19 1zbsA1 GLN 205 HG3 -0.14 0.02 0.04 -0.04 2.39 2.28 1zbsA1 GLN 205 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.82 1zbsA1 GLN 205 HE22 -0.07 -0.03 -0.00 -0.04 7.69 7.55 1zbsA1 HIS 206 H -0.08 0.60 -0.56 -0.55 8.41 7.83 1zbsA1 HIS 206 HA -0.10 0.14 0.94 -0.75 4.63 4.85 1zbsA1 HIS 206 HB2 -0.22 0.14 0.10 -0.04 3.26 3.25 1zbsA1 HIS 206 HB3 -0.06 -0.15 0.19 -0.04 3.20 3.13 1zbsA1 HIS 206 HD2 -0.08 -0.08 0.03 -0.04 6.97 6.80 1zbsA1 HIS 206 HE1 -0.57 -0.02 -0.06 -0.04 7.75 7.05 1zbsA1 LEU 207 H -0.02 0.40 -0.09 -0.55 8.37 8.11 1zbsA1 LEU 207 HA 0.11 0.02 0.36 -0.75 4.35 4.09 1zbsA1 LEU 207 HB2 0.04 0.06 0.06 -0.04 1.64 1.76 1zbsA1 LEU 207 HB3 0.22 -0.05 0.07 -0.04 1.64 1.83 1zbsA1 LEU 207 HG 0.03 0.14 0.13 -0.04 1.64 1.89 1zbsA1 LEU 207 HD13 -0.02 -0.01 0.08 -0.04 0.93 0.94 1zbsA1 LEU 207 HD23 0.10 -0.03 -0.06 -0.04 0.89 0.85 1zbsA1 ASP 208 H 0.01 0.10 -0.55 -0.55 8.40 7.42 1zbsA1 ASP 208 HA 0.00 0.08 0.41 -0.75 4.63 4.36 1zbsA1 ASP 208 HB2 -0.01 -0.01 0.03 -0.04 2.71 2.69 1zbsA1 ASP 208 HB3 -0.02 0.00 0.05 -0.04 2.70 2.69 1zbsA1 ILE 209 H 0.08 0.49 -0.41 -0.55 8.25 7.86 1zbsA1 ILE 209 HA 0.05 0.17 0.75 -0.75 4.18 4.40 1zbsA1 ILE 209 HB 0.11 0.09 0.16 -0.04 1.89 2.21 1zbsA1 ILE 209 HG12 0.08 0.01 -0.03 -0.04 1.49 1.51 1zbsA1 ILE 209 HG13 0.12 -0.02 -0.03 -0.04 1.21 1.23 1zbsA1 ILE 209 HG23 0.06 -0.06 -0.05 -0.04 0.93 0.84 1zbsA1 ILE 209 HD13 0.12 0.00 0.02 -0.04 0.88 0.98 1zbsA1 PRO 210 HA 0.05 0.09 0.39 -0.51 4.44 4.46 1zbsA1 PRO 210 HB2 0.03 -0.06 0.17 -0.04 2.28 2.38 1zbsA1 PRO 210 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1zbsA1 PRO 210 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 1zbsA1 PRO 210 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 1zbsA1 PRO 210 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 1zbsA1 PRO 210 HD3 0.02 0.33 0.33 -0.04 3.65 4.29 1zbsA1 ALA 211 H 0.05 0.17 -0.01 -0.55 8.40 8.06 1zbsA1 ALA 211 HA 0.05 0.05 0.35 -0.75 4.34 4.04 1zbsA1 ALA 211 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1zbsA1 VAL 212 H 0.10 0.15 -0.47 -0.55 8.24 7.48 1zbsA1 VAL 212 HA 0.13 0.04 0.43 -0.75 4.13 3.98 1zbsA1 VAL 212 HB 0.11 0.25 0.11 -0.04 2.12 2.55 1zbsA1 VAL 212 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.71 1zbsA1 VAL 212 HG23 0.21 -0.02 -0.04 -0.04 0.95 1.06 1zbsA1 TYR 213 H 0.18 0.60 0.07 -0.55 8.29 8.58 1zbsA1 TYR 213 HA -0.02 -0.02 0.44 -0.75 4.56 4.20 1zbsA1 TYR 213 HB2 0.00 0.32 0.16 -0.04 3.06 3.51 1zbsA1 TYR 213 HB3 0.00 0.02 0.15 -0.04 2.98 3.11 1zbsA1 TYR 213 HD2 -0.00 0.05 -0.15 -0.04 7.15 7.01 1zbsA1 TYR 213 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1zbsA1 SER 214 H 0.15 0.70 -0.03 -0.55 8.46 8.73 1zbsA1 SER 214 HA 0.08 0.01 0.40 -0.75 4.49 4.24 1zbsA1 SER 214 HB2 0.05 -0.03 0.04 -0.04 3.95 3.97 1zbsA1 SER 214 HB3 0.10 0.02 0.05 -0.04 3.93 4.06 1zbsA1 LEU 215 H 0.00 0.36 -0.46 -0.55 8.37 7.72 1zbsA1 LEU 215 HA -0.03 0.01 0.43 -0.75 4.35 4.01 1zbsA1 LEU 215 HB2 0.03 0.12 0.14 -0.04 1.64 1.88 1zbsA1 LEU 215 HB3 0.01 0.20 0.21 -0.04 1.64 2.02 1zbsA1 LEU 215 HG -0.01 -0.06 -0.03 -0.04 1.64 1.50 1zbsA1 LEU 215 HD13 0.11 -0.02 -0.18 -0.04 0.93 0.80 1zbsA1 LEU 215 HD23 -0.04 -0.00 -0.26 -0.04 0.89 0.55 1zbsA1 VAL 216 H -0.20 0.53 -0.06 -0.55 8.24 7.97 1zbsA1 VAL 216 HA -0.48 -0.00 0.42 -0.75 4.13 3.31 1zbsA1 VAL 216 HB -0.47 0.11 0.13 -0.04 2.12 1.85 1zbsA1 VAL 216 HG13 -1.09 -0.02 -0.11 -0.04 0.97 -0.29 1zbsA1 VAL 216 HG23 -0.28 0.04 -0.02 -0.04 0.95 0.64 1zbsA1 GLN 217 H -0.35 0.63 -0.14 -0.55 8.47 8.08 1zbsA1 GLN 217 HA -0.25 0.01 0.39 -0.75 4.36 3.76 1zbsA1 GLN 217 HB2 -0.32 0.01 0.07 -0.04 2.15 1.87 1zbsA1 GLN 217 HB3 -0.10 0.06 0.19 -0.04 2.02 2.13 1zbsA1 GLN 217 HG2 0.01 -0.00 -0.31 -0.04 2.40 2.06 1zbsA1 GLN 217 HG3 0.03 -0.03 -0.04 -0.04 2.39 2.31 1zbsA1 GLN 217 HE21 0.10 -0.02 -0.04 -0.04 6.97 6.97 1zbsA1 GLN 217 HE22 0.05 0.02 -0.05 -0.04 7.69 7.67 1zbsA1 ASN 218 H -0.09 0.71 -0.11 -0.55 8.53 8.50 1zbsA1 ASN 218 HA 0.00 0.02 0.42 -0.75 4.76 4.46 1zbsA1 ASN 218 HB2 -0.03 0.10 0.12 -0.04 2.88 3.03 1zbsA1 ASN 218 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.73 1zbsA1 ASN 218 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.87 1zbsA1 ASN 218 HD22 -0.00 -0.03 -0.05 -0.04 7.74 7.61 1zbsA1 SER 219 H -0.13 0.43 -0.34 -0.55 8.46 7.88 1zbsA1 SER 219 HA 0.04 0.05 0.47 -0.75 4.49 4.29 1zbsA1 SER 219 HB2 -0.08 0.17 0.11 -0.04 3.95 4.10 1zbsA1 SER 219 HB3 -0.18 0.13 0.10 -0.04 3.93 3.94 1zbsA1 PHE 220 H -0.07 0.57 -0.12 -0.55 8.34 8.17 1zbsA1 PHE 220 HA 0.03 0.00 0.36 -0.75 4.62 4.25 1zbsA1 PHE 220 HB2 -0.06 0.13 0.11 -0.04 3.15 3.29 1zbsA1 PHE 220 HB3 -0.04 -0.03 -0.06 -0.04 3.06 2.89 1zbsA1 PHE 220 HD2 -0.12 -0.08 -0.19 -0.04 7.28 6.85 1zbsA1 PHE 220 HE2 -0.16 0.12 -0.04 -0.04 7.38 7.26 1zbsA1 PHE 220 HZ -0.32 0.00 -0.12 -0.04 7.32 6.85 1zbsA1 ASP 221 H 0.12 0.56 -0.23 -0.55 8.40 8.31 1zbsA1 ASP 221 HA 0.12 0.04 0.35 -0.75 4.63 4.38 1zbsA1 ASP 221 HB2 0.07 0.10 0.09 -0.04 2.71 2.92 1zbsA1 ASP 221 HB3 0.06 0.08 0.11 -0.04 2.70 2.90 1zbsA1 ASP 222 H 0.10 0.54 -0.26 -0.55 8.40 8.23 1zbsA1 ASP 222 HA 0.04 -0.01 0.35 -0.75 4.63 4.26 1zbsA1 ASP 222 HB2 0.08 0.16 0.24 -0.04 2.71 3.15 1zbsA1 ASP 222 HB3 0.08 -0.07 -0.10 -0.04 2.70 2.58 1zbsA1 PHE 223 H 0.27 0.48 -0.38 -0.55 8.34 8.16 1zbsA1 PHE 223 HA 0.04 -0.03 0.33 -0.75 4.62 4.20 1zbsA1 PHE 223 HB2 0.09 -0.04 -0.32 -0.04 3.15 2.84 1zbsA1 PHE 223 HB3 0.10 0.18 0.03 -0.04 3.06 3.33 1zbsA1 PHE 223 HD2 0.10 0.02 -0.16 -0.04 7.28 7.20 1zbsA1 PHE 223 HE2 0.10 -0.08 -0.15 -0.04 7.38 7.22 1zbsA1 PHE 223 HZ 0.01 0.12 -0.04 -0.04 7.32 7.36 1zbsA1 LEU 224 H 0.20 0.52 -0.21 -0.55 8.37 8.34 1zbsA1 LEU 224 HA -0.11 -0.02 0.34 -0.75 4.35 3.80 1zbsA1 LEU 224 HB2 0.08 0.17 0.15 -0.04 1.64 2.01 1zbsA1 LEU 224 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.59 1zbsA1 LEU 224 HG 0.29 0.15 0.01 -0.04 1.64 2.05 1zbsA1 LEU 224 HD13 0.12 -0.00 -0.14 -0.04 0.93 0.86 1zbsA1 LEU 224 HD23 0.31 -0.02 -0.08 -0.04 0.89 1.06 1zbsA1 VAL 225 H 0.00 0.67 -0.06 -0.55 8.24 8.30 1zbsA1 VAL 225 HA -0.05 -0.02 0.38 -0.75 4.13 3.70 1zbsA1 VAL 225 HB -0.01 0.06 0.16 -0.04 2.12 2.29 1zbsA1 VAL 225 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.78 1zbsA1 VAL 225 HG23 0.01 0.08 0.02 -0.04 0.95 1.02 1zbsA1 ARG 226 H -0.09 0.60 -0.08 -0.55 8.46 8.35 1zbsA1 ARG 226 HA -0.11 0.09 0.57 -0.75 4.34 4.14 1zbsA1 ARG 226 HB2 -0.07 0.03 0.02 -0.04 1.90 1.84 1zbsA1 ARG 226 HB3 -0.07 -0.03 0.14 -0.04 1.80 1.79 1zbsA1 ARG 226 HG2 -0.03 -0.03 -0.00 -0.04 1.67 1.57 1zbsA1 ARG 226 HG3 -0.04 -0.08 0.03 -0.04 1.67 1.54 1zbsA1 ARG 226 HD2 0.00 -0.05 0.01 -0.04 3.22 3.14 1zbsA1 ARG 226 HD3 0.00 0.07 -0.04 -0.04 3.22 3.22 1zbsA1 ASN 227 H -0.32 0.22 -0.43 -0.55 8.53 7.46 1zbsA1 ASN 227 HA -0.33 0.16 0.95 -0.75 4.76 4.79 1zbsA1 ASN 227 HB2 -1.27 0.27 -0.01 -0.04 2.88 1.83 1zbsA1 ASN 227 HB3 -0.54 -0.13 -0.05 -0.04 2.79 2.02 1zbsA1 ASN 227 HD21 -0.02 -0.15 -0.10 -0.04 7.03 6.72 1zbsA1 ASN 227 HD22 -0.44 0.27 0.10 -0.04 7.74 7.63 1zbsA1 VAL 228 H -0.30 0.61 0.21 -0.55 8.24 8.21 1zbsA1 VAL 228 HA -0.22 0.18 0.96 -0.75 4.13 4.29 1zbsA1 VAL 228 HB -0.06 0.04 0.14 -0.04 2.12 2.20 1zbsA1 VAL 228 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 1zbsA1 VAL 228 HG23 -0.08 -0.00 -0.17 -0.04 0.95 0.65 1zbsA1 LEU 229 H -0.13 0.56 0.20 -0.55 8.37 8.45 1zbsA1 LEU 229 HA -0.03 0.03 0.35 -0.75 4.35 3.94 1zbsA1 LEU 229 HB2 -0.08 0.23 0.23 -0.04 1.64 1.97 1zbsA1 LEU 229 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.55 1zbsA1 LEU 229 HG -0.04 0.00 -0.10 -0.04 1.64 1.47 1zbsA1 LEU 229 HD13 -0.02 0.00 0.02 -0.04 0.93 0.90 1zbsA1 LEU 229 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1zbsA1 ARG 230 H -0.21 0.19 -0.33 -0.55 8.46 7.57 1zbsA1 ARG 230 HA -0.08 0.04 0.24 -0.75 4.34 3.79 1zbsA1 ARG 230 HB2 -0.31 0.02 -0.20 -0.04 1.90 1.37 1zbsA1 ARG 230 HB3 -0.16 -0.00 -0.06 -0.04 1.80 1.53 1zbsA1 ARG 230 HG2 -0.12 0.04 -0.01 -0.04 1.67 1.55 1zbsA1 ARG 230 HG3 -0.12 0.02 -0.04 -0.04 1.67 1.49 1zbsA1 ARG 230 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.13 1zbsA1 ARG 230 HD3 -0.06 -0.00 -0.02 -0.04 3.22 3.10 1zbsA1 TYR 231 H -0.14 0.56 -0.70 -0.55 8.29 7.46 1zbsA1 TYR 231 HA -0.02 0.07 0.53 -0.75 4.56 4.38 1zbsA1 TYR 231 HB2 -0.03 0.11 0.01 -0.04 3.06 3.12 1zbsA1 TYR 231 HB3 -0.02 -0.06 -0.00 -0.04 2.98 2.86 1zbsA1 TYR 231 HD2 -0.03 0.03 -0.06 -0.04 7.15 7.05 1zbsA1 TYR 231 HE2 -0.04 -0.09 -0.19 -0.04 6.85 6.48 1zbsA1 ASN 232 H 0.04 0.71 -0.01 -0.55 8.53 8.72 1zbsA1 ASN 232 HA 0.03 0.03 0.33 -0.75 4.76 4.39 1zbsA1 ASN 232 HB2 0.04 0.18 -0.02 -0.04 2.88 3.03 1zbsA1 ASN 232 HB3 0.02 -0.07 0.19 -0.04 2.79 2.88 1zbsA1 ASN 232 HD21 0.00 -0.05 -0.08 -0.04 7.03 6.86 1zbsA1 ASN 232 HD22 0.02 0.02 -0.17 -0.04 7.74 7.57 1zbsA1 ARG 233 H 0.07 0.10 -0.21 -0.55 8.46 7.87 1zbsA1 ARG 233 HA 0.02 0.18 0.75 -0.75 4.34 4.54 1zbsA1 ARG 233 HB2 0.05 -0.01 -0.02 -0.04 1.90 1.88 1zbsA1 ARG 233 HB3 0.02 -0.11 0.16 -0.04 1.80 1.83 1zbsA1 ARG 233 HG2 0.04 0.30 -0.50 -0.04 1.67 1.46 1zbsA1 ARG 233 HG3 0.00 -0.07 -0.08 -0.04 1.67 1.48 1zbsA1 ARG 233 HD2 0.01 0.17 0.19 -0.04 3.22 3.56 1zbsA1 ARG 233 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1zbsA1 PRO 234 HA 0.03 0.14 0.41 -0.51 4.44 4.50 1zbsA1 PRO 234 HB2 0.02 0.11 0.09 -0.04 2.28 2.46 1zbsA1 PRO 234 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 1zbsA1 PRO 234 HG2 0.01 0.04 -0.12 -0.04 2.03 1.93 1zbsA1 PRO 234 HG3 0.01 0.04 -0.02 -0.04 2.03 2.03 1zbsA1 PRO 234 HD2 0.02 0.19 -0.16 -0.04 3.68 3.69 1zbsA1 PRO 234 HD3 0.02 0.05 -0.04 -0.04 3.65 3.64 1zbsA1 ASP 235 H 0.02 -0.04 -0.94 -0.55 8.40 6.89 1zbsA1 ASP 235 HA 0.01 0.13 0.62 -0.75 4.63 4.64 1zbsA1 ASP 235 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 1zbsA1 ASP 235 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 1zbsA1 LEU 236 H 0.01 0.35 0.01 -0.55 8.37 8.19 1zbsA1 LEU 236 HA 0.01 0.14 0.59 -0.75 4.35 4.34 1zbsA1 LEU 236 HB2 0.01 0.13 0.18 -0.04 1.64 1.92 1zbsA1 LEU 236 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.57 1zbsA1 LEU 236 HG 0.01 0.06 -0.11 -0.04 1.64 1.56 1zbsA1 LEU 236 HD13 0.00 -0.01 -0.12 -0.04 0.93 0.76 1zbsA1 LEU 236 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.77 1zbsA1 PRO 237 HA -0.04 0.19 0.50 -0.51 4.44 4.58 1zbsA1 PRO 237 HB2 -0.19 -0.04 -0.17 -0.04 2.28 1.84 1zbsA1 PRO 237 HB3 -0.04 0.04 -0.05 -0.04 2.02 1.92 1zbsA1 PRO 237 HG2 -0.05 -0.03 0.09 -0.04 2.03 2.00 1zbsA1 PRO 237 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1zbsA1 PRO 237 HD2 0.03 0.05 0.27 -0.04 3.68 3.99 1zbsA1 PRO 237 HD3 0.01 0.24 0.23 -0.04 3.65 4.08 1zbsA1 LEU 238 H -0.04 0.64 0.38 -0.55 8.37 8.81 1zbsA1 LEU 238 HA -0.11 0.18 0.72 -0.75 4.35 4.38 1zbsA1 LEU 238 HB2 0.17 0.01 0.17 -0.04 1.64 1.95 1zbsA1 LEU 238 HB3 0.22 -0.03 -0.09 -0.04 1.64 1.70 1zbsA1 LEU 238 HG 0.01 -0.02 -0.06 -0.04 1.64 1.53 1zbsA1 LEU 238 HD13 0.03 0.03 -0.09 -0.04 0.93 0.85 1zbsA1 LEU 238 HD23 0.25 -0.02 -0.09 -0.04 0.89 0.99 1zbsA1 HIS 239 H -0.13 0.63 0.41 -0.55 8.41 8.77 1zbsA1 HIS 239 HA 0.05 0.13 1.04 -0.75 4.63 5.10 1zbsA1 HIS 239 HB2 -0.11 0.03 0.14 -0.04 3.26 3.29 1zbsA1 HIS 239 HB3 -0.07 -0.02 -0.05 -0.04 3.20 3.02 1zbsA1 HIS 239 HD2 -0.02 -0.02 -0.09 -0.04 6.97 6.79 1zbsA1 HIS 239 HE1 0.01 0.07 -0.19 -0.04 7.75 7.59 1zbsA1 PHE 240 H 0.26 0.84 0.46 -0.55 8.34 9.34 1zbsA1 PHE 240 HA -0.02 0.29 1.20 -0.75 4.62 5.33 1zbsA1 PHE 240 HB2 -0.04 -0.01 0.06 -0.04 3.15 3.13 1zbsA1 PHE 240 HB3 -0.09 -0.05 -0.06 -0.04 3.06 2.82 1zbsA1 PHE 240 HD2 -0.12 0.03 -0.27 -0.04 7.28 6.88 1zbsA1 PHE 240 HE2 -0.09 -0.00 -0.17 -0.04 7.38 7.07 1zbsA1 PHE 240 HZ 0.11 0.00 -0.14 -0.04 7.32 7.25 1zbsA1 ILE 241 H 0.07 0.49 0.42 -0.55 8.25 8.68 1zbsA1 ILE 241 HA -0.01 0.45 0.89 -0.75 4.18 4.76 1zbsA1 ILE 241 HB -0.07 0.02 -0.21 -0.04 1.89 1.59 1zbsA1 ILE 241 HG12 -0.11 -0.09 -0.19 -0.04 1.49 1.06 1zbsA1 ILE 241 HG13 -0.09 0.03 -0.20 -0.04 1.21 0.92 1zbsA1 ILE 241 HG23 -0.07 -0.03 -0.14 -0.04 0.93 0.65 1zbsA1 ILE 241 HD13 -0.08 0.06 -0.28 -0.04 0.88 0.54 1zbsA1 GLY 242 H -0.06 0.50 0.25 -0.55 8.43 8.58 1zbsA1 GLY 242 HA2 -0.04 -0.02 0.45 -0.51 4.01 3.89 1zbsA1 GLY 242 HA3 -0.02 0.13 0.93 -0.51 4.01 4.54 1zbsA1 SER 243 H -0.02 0.07 0.28 -0.55 8.46 8.25 1zbsA1 SER 243 HA -0.14 0.08 0.49 -0.75 4.49 4.17 1zbsA1 SER 243 HB2 0.13 0.07 0.06 -0.04 3.95 4.18 1zbsA1 SER 243 HB3 0.02 0.06 0.17 -0.04 3.93 4.14 1zbsA1 VAL 244 H 0.06 0.17 0.11 -0.55 8.24 8.03 1zbsA1 VAL 244 HA 0.38 0.06 0.42 -0.75 4.13 4.23 1zbsA1 VAL 244 HB 0.05 0.07 -0.22 -0.04 2.12 1.98 1zbsA1 VAL 244 HG13 0.13 0.06 -0.21 -0.04 0.97 0.91 1zbsA1 VAL 244 HG23 0.14 -0.05 -0.03 -0.04 0.95 0.97 1zbsA1 ALA 245 H 0.00 0.37 -0.19 -0.55 8.40 8.03 1zbsA1 ALA 245 HA -0.23 0.06 0.25 -0.75 4.34 3.66 1zbsA1 ALA 245 HB3 -0.06 0.02 -0.16 -0.04 1.41 1.17 1zbsA1 PHE 246 H 0.09 0.48 -0.35 -0.55 8.34 8.00 1zbsA1 PHE 246 HA -0.08 0.07 0.33 -0.75 4.62 4.18 1zbsA1 PHE 246 HB2 -0.15 0.04 -0.09 -0.04 3.15 2.91 1zbsA1 PHE 246 HB3 -0.37 0.02 0.17 -0.04 3.06 2.83 1zbsA1 PHE 246 HD2 -0.19 0.03 -0.07 -0.04 7.28 7.01 1zbsA1 PHE 246 HE2 -0.02 0.04 -0.00 -0.04 7.38 7.36 1zbsA1 PHE 246 HZ -0.02 0.03 -0.00 -0.04 7.32 7.29 1zbsA1 HIS 247 H -0.23 0.65 0.09 -0.55 8.41 8.37 1zbsA1 HIS 247 HA -0.34 0.01 0.31 -0.75 4.63 3.86 1zbsA1 HIS 247 HB2 -0.09 0.02 0.08 -0.04 3.26 3.24 1zbsA1 HIS 247 HB3 -0.39 -0.04 0.05 -0.04 3.20 2.77 1zbsA1 HIS 247 HD2 0.07 -0.11 -0.10 -0.04 6.97 6.79 1zbsA1 HIS 247 HE1 0.13 0.00 0.02 -0.04 7.75 7.85 1zbsA1 TYR 248 H 0.16 0.41 -0.75 -0.55 8.29 7.55 1zbsA1 TYR 248 HA 0.02 0.14 0.89 -0.75 4.56 4.86 1zbsA1 TYR 248 HB2 0.29 0.25 0.01 -0.04 3.06 3.58 1zbsA1 TYR 248 HB3 0.32 -0.15 0.12 -0.04 2.98 3.22 1zbsA1 TYR 248 HD2 0.04 0.11 0.01 -0.04 7.15 7.26 1zbsA1 TYR 248 HE2 -0.01 -0.04 -0.12 -0.04 6.85 6.65 1zbsA1 ARG 249 H -0.08 0.72 -0.17 -0.55 8.46 8.37 1zbsA1 ARG 249 HA -0.08 0.07 0.37 -0.75 4.34 3.95 1zbsA1 ARG 249 HB2 -0.05 -0.07 0.01 -0.04 1.90 1.75 1zbsA1 ARG 249 HB3 -0.07 0.10 0.20 -0.04 1.80 1.99 1zbsA1 ARG 249 HG2 -0.26 0.26 0.11 -0.04 1.67 1.74 1zbsA1 ARG 249 HG3 -0.11 -0.17 0.01 -0.04 1.67 1.37 1zbsA1 ARG 249 HD2 -0.06 -0.03 -0.02 -0.04 3.22 3.08 1zbsA1 ARG 249 HD3 -0.19 -0.00 0.02 -0.04 3.22 3.01 1zbsA1 GLU 250 H -0.03 0.17 -0.21 -0.55 8.60 7.98 1zbsA1 GLU 250 HA 0.01 0.06 0.36 -0.75 4.29 3.96 1zbsA1 GLU 250 HB2 0.04 -0.03 0.07 -0.04 2.09 2.13 1zbsA1 GLU 250 HB3 0.06 0.02 -0.03 -0.04 1.99 2.00 1zbsA1 GLU 250 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1zbsA1 GLU 250 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 1zbsA1 VAL 251 H 0.10 0.16 -0.16 -0.55 8.24 7.80 1zbsA1 VAL 251 HA 0.11 0.01 0.37 -0.75 4.13 3.87 1zbsA1 VAL 251 HB 0.20 0.14 0.06 -0.04 2.12 2.48 1zbsA1 VAL 251 HG13 -0.32 -0.02 -0.11 -0.04 0.97 0.48 1zbsA1 VAL 251 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.90 1zbsA1 LEU 252 H 0.11 0.64 -0.18 -0.55 8.37 8.39 1zbsA1 LEU 252 HA -0.02 -0.03 0.35 -0.75 4.35 3.90 1zbsA1 LEU 252 HB2 -0.40 0.02 -0.04 -0.04 1.64 1.17 1zbsA1 LEU 252 HB3 -0.22 0.16 0.07 -0.04 1.64 1.60 1zbsA1 LEU 252 HG -0.58 -0.01 -0.21 -0.04 1.64 0.79 1zbsA1 LEU 252 HD13 -0.87 -0.02 -0.04 -0.04 0.93 -0.04 1zbsA1 LEU 252 HD23 -1.20 -0.01 -0.11 -0.04 0.89 -0.46 1zbsA1 SER 253 H -0.02 0.63 -0.17 -0.55 8.46 8.36 1zbsA1 SER 253 HA -0.03 -0.01 0.40 -0.75 4.49 4.10 1zbsA1 SER 253 HB2 0.01 0.20 0.22 -0.04 3.95 4.34 1zbsA1 SER 253 HB3 0.01 -0.05 -0.05 -0.04 3.93 3.81 1zbsA1 SER 254 H 0.06 0.47 -0.06 -0.55 8.46 8.38 1zbsA1 SER 254 HA 0.05 0.01 0.39 -0.75 4.49 4.19 1zbsA1 SER 254 HB2 0.10 -0.01 0.09 -0.04 3.95 4.09 1zbsA1 SER 254 HB3 0.13 0.11 0.15 -0.04 3.93 4.28 1zbsA1 VAL 255 H 0.07 0.53 -0.21 -0.55 8.24 8.08 1zbsA1 VAL 255 HA 0.07 0.01 0.38 -0.75 4.13 3.84 1zbsA1 VAL 255 HB 0.09 0.09 0.07 -0.04 2.12 2.34 1zbsA1 VAL 255 HG13 0.11 -0.03 -0.29 -0.04 0.97 0.72 1zbsA1 VAL 255 HG23 0.12 0.06 0.04 -0.04 0.95 1.13 1zbsA1 ILE 256 H 0.02 0.56 -0.12 -0.55 8.25 8.17 1zbsA1 ILE 256 HA 0.07 -0.02 0.30 -0.75 4.18 3.76 1zbsA1 ILE 256 HB 0.02 0.10 0.11 -0.04 1.89 2.08 1zbsA1 ILE 256 HG12 0.13 -0.07 -0.07 -0.04 1.49 1.44 1zbsA1 ILE 256 HG13 -0.02 0.10 0.04 -0.04 1.21 1.29 1zbsA1 ILE 256 HG23 0.06 0.02 -0.49 -0.04 0.93 0.48 1zbsA1 ILE 256 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 1zbsA1 LYS 257 H 0.03 0.69 -0.11 -0.55 8.42 8.47 1zbsA1 LYS 257 HA 0.03 0.15 0.41 -0.75 4.32 4.15 1zbsA1 LYS 257 HB2 0.03 0.14 0.13 -0.04 1.87 2.13 1zbsA1 LYS 257 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 1zbsA1 LYS 257 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.36 1zbsA1 LYS 257 HG3 0.02 -0.00 0.04 -0.04 1.46 1.48 1zbsA1 LYS 257 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 1zbsA1 LYS 257 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1zbsA1 LYS 257 HE2 0.02 0.08 -0.08 -0.04 2.99 2.97 1zbsA1 LYS 257 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1zbsA1 LYS 258 H 0.04 0.63 -0.16 -0.55 8.42 8.38 1zbsA1 LYS 258 HA 0.03 -0.04 0.37 -0.75 4.32 3.93 1zbsA1 LYS 258 HB2 0.05 0.11 0.17 -0.04 1.87 2.16 1zbsA1 LYS 258 HB3 0.05 0.11 0.12 -0.04 1.79 2.02 1zbsA1 LYS 258 HG2 0.04 -0.02 -0.02 -0.04 1.46 1.42 1zbsA1 LYS 258 HG3 0.03 -0.04 0.11 -0.04 1.46 1.51 1zbsA1 LYS 258 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1zbsA1 LYS 258 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.65 1zbsA1 LYS 258 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 1zbsA1 LYS 258 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.93 1zbsA1 ARG 259 H 0.04 0.42 -0.53 -0.55 8.46 7.84 1zbsA1 ARG 259 HA 0.03 0.13 0.87 -0.75 4.34 4.62 1zbsA1 ARG 259 HB2 0.04 0.05 0.08 -0.04 1.90 2.03 1zbsA1 ARG 259 HB3 0.03 -0.08 0.15 -0.04 1.80 1.87 1zbsA1 ARG 259 HG2 0.04 0.00 -0.14 -0.04 1.67 1.52 1zbsA1 ARG 259 HG3 0.05 0.13 -0.04 -0.04 1.67 1.77 1zbsA1 ARG 259 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 1zbsA1 ARG 259 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.15 1zbsA1 GLY 260 H 0.03 0.67 -0.15 -0.55 8.43 8.43 1zbsA1 GLY 260 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 1zbsA1 GLY 260 HA3 0.02 -0.01 0.46 -0.51 4.01 3.97 1zbsA1 LEU 261 H 0.03 0.33 -0.15 -0.55 8.37 8.04 1zbsA1 LEU 261 HA 0.03 0.21 0.72 -0.75 4.35 4.55 1zbsA1 LEU 261 HB2 0.06 -0.01 -0.04 -0.04 1.64 1.61 1zbsA1 LEU 261 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 1zbsA1 LEU 261 HG 0.04 0.11 -0.21 -0.04 1.64 1.53 1zbsA1 LEU 261 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 1zbsA1 LEU 261 HD23 0.03 0.03 -0.05 -0.04 0.89 0.86 1zbsA1 THR 262 H 0.02 0.24 0.10 -0.55 8.28 8.10 1zbsA1 THR 262 HA 0.02 0.18 0.94 -0.75 4.39 4.77 1zbsA1 THR 262 HB 0.00 0.04 -0.05 -0.04 4.32 4.28 1zbsA1 THR 262 HG23 0.01 0.02 -0.16 -0.04 1.22 1.05 1zbsA1 LEU 263 H 0.02 0.17 0.09 -0.55 8.37 8.09 1zbsA1 LEU 263 HA 0.06 0.06 0.66 -0.75 4.35 4.36 1zbsA1 LEU 263 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 1zbsA1 LEU 263 HB3 0.01 0.00 0.09 -0.04 1.64 1.71 1zbsA1 LEU 263 HG 0.03 0.02 -0.41 -0.04 1.64 1.24 1zbsA1 LEU 263 HD13 0.10 0.04 -0.09 -0.04 0.93 0.94 1zbsA1 LEU 263 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.72 1zbsA1 GLY 264 H -0.12 0.75 0.27 -0.55 8.43 8.78 1zbsA1 GLY 264 HA2 -0.15 0.09 0.55 -0.51 4.01 3.99 1zbsA1 GLY 264 HA3 -0.78 0.03 0.02 -0.51 4.01 2.77 1zbsA1 SER 265 H -0.00 0.41 0.29 -0.55 8.46 8.61 1zbsA1 SER 265 HA 0.09 0.06 0.35 -0.75 4.49 4.23 1zbsA1 SER 265 HB2 0.12 -0.04 0.05 -0.04 3.95 4.04 1zbsA1 SER 265 HB3 0.20 0.26 -0.13 -0.04 3.93 4.22 1zbsA1 VAL 266 H 0.09 0.28 0.12 -0.55 8.24 8.18 1zbsA1 VAL 266 HA 0.15 0.28 0.87 -0.75 4.13 4.67 1zbsA1 VAL 266 HB 0.05 0.02 -0.13 -0.04 2.12 2.02 1zbsA1 VAL 266 HG13 0.06 -0.01 -0.01 -0.04 0.97 0.97 1zbsA1 VAL 266 HG23 0.09 0.02 -0.43 -0.04 0.95 0.59 1zbsA1 LEU 267 H 0.04 0.62 0.21 -0.55 8.37 8.69 1zbsA1 LEU 267 HA -0.11 0.13 0.78 -0.75 4.35 4.40 1zbsA1 LEU 267 HB2 -0.06 0.05 -0.03 -0.04 1.64 1.56 1zbsA1 LEU 267 HB3 -0.14 0.00 0.00 -0.04 1.64 1.47 1zbsA1 LEU 267 HG -0.01 -0.01 -0.29 -0.04 1.64 1.30 1zbsA1 LEU 267 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.79 1zbsA1 LEU 267 HD23 -0.08 0.00 0.08 -0.04 0.89 0.85 1zbsA1 GLN 268 H -0.59 0.18 0.13 -0.55 8.47 7.64 1zbsA1 GLN 268 HA -0.18 0.11 0.38 -0.75 4.36 3.92 1zbsA1 GLN 268 HB2 -0.98 0.03 0.09 -0.04 2.15 1.25 1zbsA1 GLN 268 HB3 -0.52 0.03 0.15 -0.04 2.02 1.63 1zbsA1 GLN 268 HG2 -0.17 0.03 -0.17 -0.04 2.40 2.05 1zbsA1 GLN 268 HG3 -0.15 -0.14 -0.09 -0.04 2.39 1.96 1zbsA1 GLN 268 HE21 0.09 0.06 0.03 -0.04 6.97 7.11 1zbsA1 GLN 268 HE22 -0.06 -0.15 0.06 -0.04 7.69 7.49 1zbsA1 SER 269 H -0.22 0.15 0.02 -0.55 8.46 7.86 1zbsA1 SER 269 HA -0.12 0.17 0.88 -0.75 4.49 4.66 1zbsA1 SER 269 HB2 -0.11 -0.00 -0.03 -0.04 3.95 3.75 1zbsA1 SER 269 HB3 -0.13 0.01 0.07 -0.04 3.93 3.83 1zbsA1 PRO 270 HA -0.13 0.22 0.51 -0.51 4.44 4.54 1zbsA1 PRO 270 HB2 -0.21 0.11 0.02 -0.04 2.28 2.15 1zbsA1 PRO 270 HB3 -0.17 0.03 -0.05 -0.04 2.02 1.79 1zbsA1 PRO 270 HG2 -0.16 0.07 0.03 -0.04 2.03 1.92 1zbsA1 PRO 270 HG3 -0.18 0.01 -0.05 -0.04 2.03 1.77 1zbsA1 PRO 270 HD2 -0.12 0.11 0.18 -0.04 3.68 3.80 1zbsA1 PRO 270 HD3 -0.12 0.11 0.06 -0.04 3.65 3.65 1zbsA1 GLU 272 HA -0.03 -0.00 0.27 -0.75 4.29 3.77 1zbsA1 GLU 272 HB2 -0.06 -0.02 -0.06 -0.04 2.09 1.91 1zbsA1 GLU 272 HB3 -0.04 0.05 -0.07 -0.04 1.99 1.89 1zbsA1 GLU 272 HG2 -0.06 -0.05 0.04 -0.04 2.34 2.23 1zbsA1 GLU 272 HG3 -0.05 0.02 0.01 -0.04 2.34 2.28 1zbsA1 GLY 273 H -0.08 0.15 -1.41 -0.55 8.43 6.55 1zbsA1 GLY 273 HA2 -0.05 0.08 0.46 -0.51 4.01 4.00 1zbsA1 GLY 273 HA3 -0.09 0.08 0.34 -0.51 4.01 3.83 1zbsA1 LEU 274 H -0.08 0.65 0.20 -0.55 8.37 8.61 1zbsA1 LEU 274 HA -0.06 0.09 0.37 -0.75 4.35 4.00 1zbsA1 LEU 274 HB2 -0.03 0.01 -0.09 -0.04 1.64 1.50 1zbsA1 LEU 274 HB3 0.16 0.00 -0.16 -0.04 1.64 1.60 1zbsA1 LEU 274 HG -0.09 -0.01 -0.09 -0.04 1.64 1.41 1zbsA1 LEU 274 HD13 -0.47 -0.01 -0.06 -0.04 0.93 0.35 1zbsA1 LEU 274 HD23 -0.28 -0.02 -0.03 -0.04 0.89 0.53 1zbsA1 ILE 275 H 0.01 0.17 -0.55 -0.55 8.25 7.33 1zbsA1 ILE 275 HA 0.10 0.07 0.30 -0.75 4.18 3.90 1zbsA1 ILE 275 HB 0.00 0.18 0.01 -0.04 1.89 2.04 1zbsA1 ILE 275 HG12 0.03 -0.00 -0.19 -0.04 1.49 1.28 1zbsA1 ILE 275 HG13 0.01 -0.07 -0.19 -0.04 1.21 0.92 1zbsA1 ILE 275 HG23 -0.01 -0.00 -0.37 -0.04 0.93 0.51 1zbsA1 ILE 275 HD13 -0.02 0.00 -0.12 -0.04 0.88 0.70 1zbsA1 GLN 276 H 0.02 0.44 -0.12 -0.55 8.47 8.26 1zbsA1 GLN 276 HA 0.11 0.03 0.36 -0.75 4.36 4.11 1zbsA1 GLN 276 HB2 0.01 0.13 0.12 -0.04 2.15 2.37 1zbsA1 GLN 276 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.97 1zbsA1 GLN 276 HG2 0.01 0.09 0.06 -0.04 2.40 2.52 1zbsA1 GLN 276 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 1zbsA1 GLN 276 HE21 0.09 -0.00 -0.00 -0.04 6.97 7.01 1zbsA1 GLN 276 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 1zbsA1 TYR 277 H 0.07 0.40 -0.36 -0.55 8.29 7.84 1zbsA1 TYR 277 HA -0.16 0.06 0.34 -0.75 4.56 4.05 1zbsA1 TYR 277 HB2 -0.21 0.17 0.01 -0.04 3.06 2.99 1zbsA1 TYR 277 HB3 -0.32 -0.01 0.08 -0.04 2.98 2.69 1zbsA1 TYR 277 HD2 -0.92 0.06 -0.14 -0.04 7.15 6.11 1zbsA1 TYR 277 HE2 -0.21 0.08 -0.05 -0.04 6.85 6.63 1zbsA1 HIS 278 H 0.05 0.55 -0.18 -0.55 8.41 8.29 1zbsA1 HIS 278 HA -0.24 0.12 0.35 -0.75 4.63 4.10 1zbsA1 HIS 278 HB2 -0.03 0.08 0.00 -0.04 3.26 3.27 1zbsA1 HIS 278 HB3 -0.22 -0.02 0.07 -0.04 3.20 2.98 1zbsA1 HIS 278 HD2 0.05 0.13 -0.01 -0.04 6.97 7.10 1zbsA1 HIS 278 HE1 -0.05 -0.02 -0.08 -0.04 7.75 7.55 1zbsA1 HIS 279 H -0.05 0.22 -1.20 -0.55 8.41 6.84 1zbsA1 HIS 279 HA 0.01 0.08 0.78 -0.75 4.63 4.73 1zbsA1 HIS 279 HB2 0.01 -0.01 -0.01 -0.04 3.26 3.21 1zbsA1 HIS 279 HB3 -0.05 0.21 0.09 -0.04 3.20 3.40 1zbsA1 HIS 279 HD2 0.12 -0.04 0.07 -0.04 6.97 7.07 1zbsA1 HIS 279 HE1 0.01 -0.01 -0.09 -0.04 7.75 7.61 1zbsA1 ASN 280 H -0.31 0.34 -0.01 -0.55 8.53 8.00 1zbsA1 ASN 280 HA -0.43 0.14 0.91 -0.75 4.76 4.62 1zbsA1 ASN 280 HB2 -0.27 0.07 0.04 -0.04 2.88 2.68 1zbsA1 ASN 280 HB3 -0.23 -0.07 0.13 -0.04 2.79 2.58 1zbsA1 ASN 280 HD21 -0.05 -0.09 -0.05 -0.04 7.03 6.80 1zbsA1 ASN 280 HD22 -0.11 -0.02 -0.08 -0.04 7.74 7.49 1zbsA1 ASN 281 H -0.53 0.23 -0.07 -0.55 8.53 7.60 1zbsA1 ASN 281 HA -0.31 0.16 0.80 -0.75 4.76 4.65 1zbsA1 ASN 281 HB2 -1.19 0.04 0.05 -0.04 2.88 1.74 1zbsA1 ASN 281 HB3 -0.43 -0.07 0.09 -0.04 2.79 2.34 1zbsA1 ASN 281 HD21 -0.46 -0.03 -0.13 -0.04 7.03 6.37 1zbsA1 ASN 281 HD22 -0.97 0.42 0.09 -0.04 7.74 7.24 1zbsA1 HIS 282 H -0.65 0.15 -0.30 -0.55 8.41 7.06 1zbsA1 HIS 282 HA 0.07 0.09 0.27 -0.75 4.63 4.31 1zbsA1 HIS 282 HB2 0.01 -0.07 0.03 -0.04 3.26 3.19 1zbsA1 HIS 282 HB3 0.06 -0.00 -0.04 -0.04 3.20 3.18 1zbsA1 HIS 282 HD2 -0.03 -0.02 -0.06 -0.04 6.97 6.81 1zbsA1 HIS 282 HE1 0.08 -0.02 0.04 -0.04 7.75 7.80 1zbsA1 VAL 283 H 0.11 0.22 -0.24 -0.55 8.24 7.78 1zbsA1 VAL 283 HA 0.12 0.28 0.43 -0.75 4.13 4.21 1zbsA1 VAL 283 HB 0.08 -0.04 -0.04 -0.04 2.12 2.08 1zbsA1 VAL 283 HG13 0.08 -0.00 0.02 -0.04 0.97 1.03 1zbsA1 VAL 283 HG23 0.14 0.01 -0.31 -0.04 0.95 0.74