============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 9 0.840 -21.599 1.244 -1.207 -99.200 -91.000 HIS 11 0.900 -26.367 1.983 -5.748 -99.200 -91.000 PHE 17 1.000 -32.372 -3.467 -0.229 -99.200 -91.000 TYR 42 0.840 -20.001 3.729 -8.867 -99.200 -91.000 PHE 46 1.000 -9.952 1.237 -7.700 -99.200 -91.000 PHE 65 1.000 1.236 -1.742 -20.297 -99.200 -91.000 TYR 67 0.840 -2.573 -3.966 -15.715 -99.200 -91.000 HIS 72 0.900 5.116 -11.360 -10.965 -99.200 -91.000 TYR 75 0.840 3.108 -7.308 -4.705 -99.200 -91.000 PHE 99 1.000 -14.993 -8.529 -3.130 -99.200 -91.000 PHE 101 1.000 -21.369 -7.622 -6.750 -99.200 -91.000 TYR 104 0.840 -24.461 -1.608 -12.642 -99.200 -91.000 TRP 105 1.040 -25.193 -5.170 -19.018 -99.200 -91.000 TRP6 105 1.020 -27.221 -5.808 -20.066 -99.200 -91.000 PHE 106 1.000 -27.543 -13.220 -16.268 -99.200 -91.000 TRP 115 1.040 -10.853 -2.936 -5.240 -99.200 -91.000 TRP6 115 1.020 -10.643 -5.148 -4.408 -99.200 -91.000 PHE 124 1.000 -2.431 -8.277 -2.414 -99.200 -91.000 PHE 126 1.000 -2.474 -14.108 -10.280 -99.200 -91.000 PHE 130 1.000 -2.930 -21.357 -11.244 -99.200 -91.000 TYR 131 0.840 -8.450 -22.304 -9.472 -99.200 -91.000 TYR 154 0.840 -31.238 -13.690 -11.687 -99.200 -91.000 TYR 165 0.840 -27.010 -22.497 -14.272 -99.200 -91.000 PHE 166 1.000 -25.770 -14.048 -10.659 -99.200 -91.000 TRP 168 1.040 -17.199 -21.240 -13.154 -99.200 -91.000 TRP6 168 1.020 -16.599 -23.054 -11.753 -99.200 -91.000 HIS 172 0.900 -13.252 -22.556 -10.051 -99.200 -91.000 HIS 176 0.900 -11.176 -22.645 -5.302 -99.200 -91.000 PHE 177 1.000 -6.178 -18.085 -10.745 -99.200 -91.000 PHE 180 1.000 -10.249 -13.435 -0.929 -99.200 -91.000 PHE 189 1.000 -32.752 -13.774 -5.922 -99.200 -91.000 TRP 206 1.040 -26.180 -7.317 4.734 -99.200 -91.000 TRP6 206 1.020 -24.593 -9.027 4.246 -99.200 -91.000 TRP 214 1.040 -16.922 -12.889 12.579 -99.200 -91.000 TRP6 214 1.020 -15.245 -12.553 10.932 -99.200 -91.000 HIS 224 0.900 -22.048 -31.969 -7.248 -99.200 -91.000 TRP 225 1.040 -22.140 -24.626 -3.750 -99.200 -91.000 TRP6 225 1.020 -22.470 -22.398 -4.504 -99.200 -91.000 HIS 226 0.900 -19.763 -22.121 -8.328 -99.200 -91.000 PHE 227 1.000 -21.184 -24.081 -13.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zx1A1 ALA 1 HA -0.13 -0.08 0.22 -0.75 4.34 3.60 1zx1A1 ALA 1 HB3 -0.07 -0.02 0.03 -0.04 1.41 1.32 1zx1A1 GLY 2 H -0.14 0.11 0.10 -0.55 8.43 7.95 1zx1A1 GLY 2 HA2 -0.09 0.02 0.28 -0.51 4.01 3.72 1zx1A1 GLY 2 HA3 -0.09 0.07 0.24 -0.51 4.01 3.72 1zx1A1 LYS 3 H -0.28 0.02 -0.02 -0.55 8.42 7.58 1zx1A1 LYS 3 HA -0.22 0.14 0.42 -0.75 4.32 3.92 1zx1A1 LYS 3 HB2 -0.57 -0.07 0.02 -0.04 1.87 1.21 1zx1A1 LYS 3 HB3 -0.74 0.02 0.00 -0.04 1.79 1.03 1zx1A1 LYS 3 HG2 -0.59 -0.00 -0.13 -0.04 1.46 0.70 1zx1A1 LYS 3 HG3 -1.64 -0.02 -0.04 -0.04 1.46 -0.28 1zx1A1 LYS 3 HD2 -1.24 -0.02 -0.01 -0.04 1.69 0.38 1zx1A1 LYS 3 HD3 -0.42 0.03 0.00 -0.04 1.68 1.25 1zx1A1 LYS 3 HE2 -0.32 0.11 -0.08 -0.04 2.99 2.67 1zx1A1 LYS 3 HE3 -0.49 -0.03 -0.02 -0.04 2.99 2.40 1zx1A1 LYS 4 H -0.01 0.20 0.31 -0.55 8.42 8.37 1zx1A1 LYS 4 HA 0.04 0.24 1.03 -0.75 4.32 4.88 1zx1A1 LYS 4 HB2 0.05 0.10 0.21 -0.04 1.87 2.20 1zx1A1 LYS 4 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.77 1zx1A1 LYS 4 HG2 0.01 -0.07 -0.06 -0.04 1.46 1.30 1zx1A1 LYS 4 HG3 -0.02 0.10 -0.15 -0.04 1.46 1.35 1zx1A1 LYS 4 HD2 0.03 0.39 0.09 -0.04 1.69 2.16 1zx1A1 LYS 4 HD3 0.02 -0.11 -0.02 -0.04 1.68 1.53 1zx1A1 LYS 4 HE2 -0.01 0.10 0.06 -0.04 2.99 3.10 1zx1A1 LYS 4 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 1zx1A1 VAL 5 H 0.09 0.75 0.37 -0.55 8.24 8.89 1zx1A1 VAL 5 HA 0.15 0.27 1.12 -0.75 4.13 4.91 1zx1A1 VAL 5 HB 0.08 -0.06 0.06 -0.04 2.12 2.15 1zx1A1 VAL 5 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 1zx1A1 VAL 5 HG23 0.32 0.01 -0.22 -0.04 0.95 1.02 1zx1A1 LEU 6 H 0.05 0.67 0.40 -0.55 8.37 8.93 1zx1A1 LEU 6 HA 0.01 0.22 1.00 -0.75 4.35 4.83 1zx1A1 LEU 6 HB2 0.07 0.10 -0.04 -0.04 1.64 1.73 1zx1A1 LEU 6 HB3 0.04 0.05 0.15 -0.04 1.64 1.84 1zx1A1 LEU 6 HG -0.13 -0.11 -0.43 -0.04 1.64 0.93 1zx1A1 LEU 6 HD13 0.03 0.01 -0.17 -0.04 0.93 0.77 1zx1A1 LEU 6 HD23 0.19 0.00 -0.21 -0.04 0.89 0.83 1zx1A1 ILE 7 H -0.04 0.77 0.38 -0.55 8.25 8.82 1zx1A1 ILE 7 HA -0.14 0.33 1.03 -0.75 4.18 4.64 1zx1A1 ILE 7 HB -0.04 -0.07 0.15 -0.04 1.89 1.89 1zx1A1 ILE 7 HG12 0.00 0.02 -0.06 -0.04 1.49 1.40 1zx1A1 ILE 7 HG13 -0.02 0.01 -0.25 -0.04 1.21 0.90 1zx1A1 ILE 7 HG23 0.00 -0.03 -0.19 -0.04 0.93 0.67 1zx1A1 ILE 7 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 1zx1A1 VAL 8 H -0.39 0.75 0.30 -0.55 8.24 8.35 1zx1A1 VAL 8 HA -0.27 0.13 1.05 -0.75 4.13 4.28 1zx1A1 VAL 8 HB -0.70 -0.04 0.18 -0.04 2.12 1.52 1zx1A1 VAL 8 HG13 -0.96 -0.01 -0.07 -0.04 0.97 -0.11 1zx1A1 VAL 8 HG23 -0.90 0.04 -0.12 -0.04 0.95 -0.07 1zx1A1 TYR 9 H -0.02 0.72 0.30 -0.55 8.29 8.74 1zx1A1 TYR 9 HA -0.02 0.25 0.89 -0.75 4.56 4.93 1zx1A1 TYR 9 HB2 -0.03 0.05 -0.16 -0.04 3.06 2.88 1zx1A1 TYR 9 HB3 -0.03 0.02 0.03 -0.04 2.98 2.96 1zx1A1 TYR 9 HD2 0.03 0.02 -0.04 -0.04 7.15 7.11 1zx1A1 TYR 9 HE2 0.04 -0.02 -0.28 -0.04 6.85 6.54 1zx1A1 ALA 10 H -0.14 0.71 0.30 -0.55 8.40 8.71 1zx1A1 ALA 10 HA -0.20 0.05 0.99 -0.75 4.34 4.42 1zx1A1 ALA 10 HB3 -0.14 0.01 0.12 -0.04 1.41 1.36 1zx1A1 HIS 11 H -0.67 0.29 -0.02 -0.55 8.41 7.46 1zx1A1 HIS 11 HA -0.11 0.15 0.67 -0.75 4.63 4.59 1zx1A1 HIS 11 HB2 -0.17 0.07 -0.16 -0.04 3.26 2.96 1zx1A1 HIS 11 HB3 -0.11 0.04 -0.10 -0.04 3.20 2.98 1zx1A1 HIS 11 HD2 0.01 0.07 0.07 -0.04 6.97 7.08 1zx1A1 HIS 11 HE1 0.00 0.06 0.07 -0.04 7.75 7.84 1zx1A1 GLN 12 H -0.70 0.16 0.12 -0.55 8.47 7.51 1zx1A1 GLN 12 HA -0.44 0.10 0.36 -0.75 4.36 3.63 1zx1A1 GLN 12 HB2 -0.28 -0.02 0.06 -0.04 2.15 1.87 1zx1A1 GLN 12 HB3 -0.25 0.08 0.05 -0.04 2.02 1.85 1zx1A1 GLN 12 HG2 -0.41 0.07 0.03 -0.04 2.40 2.04 1zx1A1 GLN 12 HG3 -1.53 -0.00 0.01 -0.04 2.39 0.82 1zx1A1 GLN 12 HE21 0.05 0.01 0.04 -0.04 6.97 7.03 1zx1A1 GLN 12 HE22 -0.16 0.04 0.02 -0.04 7.69 7.54 1zx1A1 GLU 13 H 0.60 0.01 -0.25 -0.55 8.60 8.41 1zx1A1 GLU 13 HA 0.09 0.35 0.87 -0.75 4.29 4.85 1zx1A1 GLU 13 HB2 0.09 0.10 -0.09 -0.04 2.09 2.15 1zx1A1 GLU 13 HB3 0.25 -0.08 0.10 -0.04 1.99 2.22 1zx1A1 GLU 13 HG2 0.07 0.08 -0.07 -0.04 2.34 2.37 1zx1A1 GLU 13 HG3 0.05 -0.30 -0.21 -0.04 2.34 1.84 1zx1A1 PRO 14 HA 0.10 0.07 0.41 -0.51 4.44 4.51 1zx1A1 PRO 14 HB2 0.04 0.04 0.01 -0.04 2.28 2.32 1zx1A1 PRO 14 HB3 0.04 0.08 0.07 -0.04 2.02 2.17 1zx1A1 PRO 14 HG2 0.06 0.09 0.08 -0.04 2.03 2.21 1zx1A1 PRO 14 HG3 0.10 0.06 0.04 -0.04 2.03 2.20 1zx1A1 PRO 14 HD2 0.06 0.09 0.24 -0.04 3.68 4.03 1zx1A1 PRO 14 HD3 0.09 0.38 0.25 -0.04 3.65 4.34 1zx1A1 LYS 15 H 0.04 0.08 -0.28 -0.55 8.42 7.70 1zx1A1 LYS 15 HA 0.00 0.20 0.50 -0.75 4.32 4.27 1zx1A1 LYS 15 HB2 0.02 -0.04 -0.01 -0.04 1.87 1.81 1zx1A1 LYS 15 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 1zx1A1 LYS 15 HG2 0.01 0.06 -0.07 -0.04 1.46 1.42 1zx1A1 LYS 15 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 1zx1A1 LYS 15 HD2 0.02 -0.00 -0.01 -0.04 1.69 1.65 1zx1A1 LYS 15 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1zx1A1 LYS 15 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1zx1A1 LYS 15 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1zx1A1 SER 16 H -0.02 0.30 -0.47 -0.55 8.46 7.72 1zx1A1 SER 16 HA -0.01 0.13 0.45 -0.75 4.49 4.31 1zx1A1 SER 16 HB2 -0.35 -0.08 0.14 -0.04 3.95 3.61 1zx1A1 SER 16 HB3 -0.14 0.02 0.12 -0.04 3.93 3.88 1zx1A1 PHE 17 H 0.10 0.16 0.13 -0.55 8.34 8.18 1zx1A1 PHE 17 HA -0.06 0.16 0.51 -0.75 4.62 4.48 1zx1A1 PHE 17 HB2 -0.05 0.08 0.09 -0.04 3.15 3.23 1zx1A1 PHE 17 HB3 -0.08 -0.05 0.08 -0.04 3.06 2.97 1zx1A1 PHE 17 HD2 -0.07 -0.00 -0.09 -0.04 7.28 7.08 1zx1A1 PHE 17 HE2 -0.07 0.06 -0.06 -0.04 7.38 7.27 1zx1A1 PHE 17 HZ -0.04 0.02 -0.10 -0.04 7.32 7.16 1zx1A1 ASN 18 H -0.12 0.07 -0.12 -0.55 8.53 7.81 1zx1A1 ASN 18 HA -0.14 0.13 0.42 -0.75 4.76 4.41 1zx1A1 ASN 18 HB2 -0.33 -0.07 0.01 -0.04 2.88 2.44 1zx1A1 ASN 18 HB3 0.19 0.06 -0.22 -0.04 2.79 2.78 1zx1A1 ASN 18 HD21 0.06 0.02 -0.11 -0.04 7.03 6.95 1zx1A1 ASN 18 HD22 0.08 -0.08 -0.01 -0.04 7.74 7.68 1zx1A1 GLY 19 H -0.13 0.05 -0.44 -0.55 8.43 7.37 1zx1A1 GLY 19 HA2 -0.11 -0.02 0.37 -0.51 4.01 3.74 1zx1A1 GLY 19 HA3 -0.03 0.28 0.24 -0.51 4.01 3.99 1zx1A1 SER 20 H -0.16 0.37 -0.27 -0.55 8.46 7.85 1zx1A1 SER 20 HA -0.10 0.04 0.39 -0.75 4.49 4.07 1zx1A1 SER 20 HB2 -0.35 0.08 0.12 -0.04 3.95 3.77 1zx1A1 SER 20 HB3 -0.15 -0.03 -0.01 -0.04 3.93 3.70 1zx1A1 LEU 21 H -0.32 0.43 -0.19 -0.55 8.37 7.74 1zx1A1 LEU 21 HA 0.06 0.05 0.42 -0.75 4.35 4.13 1zx1A1 LEU 21 HB2 -0.27 0.06 0.10 -0.04 1.64 1.49 1zx1A1 LEU 21 HB3 -0.40 0.01 -0.04 -0.04 1.64 1.17 1zx1A1 LEU 21 HG -0.88 0.12 -0.02 -0.04 1.64 0.81 1zx1A1 LEU 21 HD13 -0.42 -0.03 -0.15 -0.04 0.93 0.30 1zx1A1 LEU 21 HD23 -0.35 -0.00 -0.07 -0.04 0.89 0.42 1zx1A1 LYS 22 H -0.12 0.53 -0.20 -0.55 8.42 8.08 1zx1A1 LYS 22 HA -0.00 0.04 0.43 -0.75 4.32 4.03 1zx1A1 LYS 22 HB2 -0.41 -0.00 0.05 -0.04 1.87 1.47 1zx1A1 LYS 22 HB3 -0.46 0.13 0.12 -0.04 1.79 1.54 1zx1A1 LYS 22 HG2 -0.21 -0.01 -0.02 -0.04 1.46 1.17 1zx1A1 LYS 22 HG3 -0.80 -0.07 -0.07 -0.04 1.46 0.48 1zx1A1 LYS 22 HD2 -0.25 0.06 -0.38 -0.04 1.69 1.07 1zx1A1 LYS 22 HD3 -0.23 -0.01 -0.13 -0.04 1.68 1.27 1zx1A1 LYS 22 HE2 -0.46 -0.04 -0.07 -0.04 2.99 2.38 1zx1A1 LYS 22 HE3 -1.09 -0.03 -0.04 -0.04 2.99 1.79 1zx1A1 ASN 23 H -0.12 0.63 -0.09 -0.55 8.53 8.40 1zx1A1 ASN 23 HA -0.09 0.01 0.34 -0.75 4.76 4.27 1zx1A1 ASN 23 HB2 -0.07 0.07 0.10 -0.04 2.88 2.94 1zx1A1 ASN 23 HB3 -0.05 -0.04 -0.01 -0.04 2.79 2.65 1zx1A1 ASN 23 HD21 -0.06 -0.03 -0.04 -0.04 7.03 6.86 1zx1A1 ASN 23 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.56 1zx1A1 VAL 24 H -0.02 0.56 -0.21 -0.55 8.24 8.03 1zx1A1 VAL 24 HA -0.05 -0.00 0.52 -0.75 4.13 3.83 1zx1A1 VAL 24 HB 0.09 0.13 0.16 -0.04 2.12 2.46 1zx1A1 VAL 24 HG13 -0.11 0.01 -0.13 -0.04 0.97 0.71 1zx1A1 VAL 24 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 1zx1A1 ALA 25 H 0.02 0.45 -0.29 -0.55 8.40 8.03 1zx1A1 ALA 25 HA -0.32 0.04 0.38 -0.75 4.34 3.69 1zx1A1 ALA 25 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 1zx1A1 VAL 26 H -0.05 0.60 -0.02 -0.55 8.24 8.21 1zx1A1 VAL 26 HA -0.04 0.05 0.44 -0.75 4.13 3.83 1zx1A1 VAL 26 HB -0.06 0.07 0.13 -0.04 2.12 2.22 1zx1A1 VAL 26 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1zx1A1 VAL 26 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 1zx1A1 ASP 27 H -0.06 0.61 -0.17 -0.55 8.40 8.24 1zx1A1 ASP 27 HA -0.04 0.00 0.30 -0.75 4.63 4.14 1zx1A1 ASP 27 HB2 -0.05 0.00 0.14 -0.04 2.71 2.75 1zx1A1 ASP 27 HB3 -0.04 0.00 0.00 -0.04 2.70 2.62 1zx1A1 GLU 28 H -0.10 0.62 -0.15 -0.55 8.60 8.42 1zx1A1 GLU 28 HA -0.07 0.03 0.43 -0.75 4.29 3.93 1zx1A1 GLU 28 HB2 -0.15 -0.03 0.11 -0.04 2.09 1.98 1zx1A1 GLU 28 HB3 -0.21 0.05 0.12 -0.04 1.99 1.90 1zx1A1 GLU 28 HG2 -0.19 0.08 -0.02 -0.04 2.34 2.17 1zx1A1 GLU 28 HG3 -0.14 0.04 -0.28 -0.04 2.34 1.91 1zx1A1 LEU 29 H -0.09 0.59 -0.05 -0.55 8.37 8.28 1zx1A1 LEU 29 HA 0.03 0.07 0.46 -0.75 4.35 4.16 1zx1A1 LEU 29 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 1zx1A1 LEU 29 HB3 0.07 -0.03 -0.08 -0.04 1.64 1.55 1zx1A1 LEU 29 HG -0.14 -0.04 0.04 -0.04 1.64 1.46 1zx1A1 LEU 29 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1zx1A1 LEU 29 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1zx1A1 SER 30 H -0.02 0.52 -0.18 -0.55 8.46 8.24 1zx1A1 SER 30 HA -0.00 0.17 0.47 -0.75 4.49 4.37 1zx1A1 SER 30 HB2 -0.01 -0.02 0.10 -0.04 3.95 3.98 1zx1A1 SER 30 HB3 -0.02 0.02 0.15 -0.04 3.93 4.03 1zx1A1 ARG 31 H -0.02 0.50 -0.16 -0.55 8.46 8.22 1zx1A1 ARG 31 HA -0.01 -0.01 0.44 -0.75 4.34 4.01 1zx1A1 ARG 31 HB2 -0.03 0.15 0.19 -0.04 1.90 2.18 1zx1A1 ARG 31 HB3 -0.02 0.08 0.08 -0.04 1.80 1.89 1zx1A1 ARG 31 HG2 -0.01 0.01 0.07 -0.04 1.67 1.69 1zx1A1 ARG 31 HG3 -0.02 -0.07 0.05 -0.04 1.67 1.59 1zx1A1 ARG 31 HD2 -0.02 -0.07 -0.01 -0.04 3.22 3.08 1zx1A1 ARG 31 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1zx1A1 GLN 32 H 0.00 0.37 -0.29 -0.55 8.47 8.01 1zx1A1 GLN 32 HA 0.01 0.01 0.52 -0.75 4.36 4.14 1zx1A1 GLN 32 HB2 0.07 0.13 0.16 -0.04 2.15 2.46 1zx1A1 GLN 32 HB3 0.06 -0.06 0.03 -0.04 2.02 2.01 1zx1A1 GLN 32 HG2 0.05 -0.04 0.07 -0.04 2.40 2.44 1zx1A1 GLN 32 HG3 0.02 0.10 0.06 -0.04 2.39 2.53 1zx1A1 GLN 32 HE21 -0.02 0.36 -0.09 -0.04 6.97 7.19 1zx1A1 GLN 32 HE22 -0.02 -0.10 -0.17 -0.04 7.69 7.36 1zx1A1 GLY 33 H -0.00 0.38 -0.48 -0.55 8.43 7.78 1zx1A1 GLY 33 HA2 -0.02 0.02 0.28 -0.51 4.01 3.79 1zx1A1 GLY 33 HA3 -0.03 0.07 0.75 -0.51 4.01 4.28 1zx1A1 CYS 34 H 0.02 0.34 -0.02 -0.55 8.50 8.30 1zx1A1 CYS 34 HA -0.04 0.10 0.54 -0.75 4.58 4.43 1zx1A1 CYS 34 HB2 0.08 -0.10 -0.23 -0.04 2.97 2.67 1zx1A1 CYS 34 HB3 0.10 0.06 -0.14 -0.04 2.97 2.95 1zx1A1 THR 35 H -0.01 0.63 0.31 -0.55 8.28 8.67 1zx1A1 THR 35 HA 0.01 0.05 0.75 -0.75 4.39 4.43 1zx1A1 THR 35 HB 0.01 0.04 0.24 -0.04 4.32 4.56 1zx1A1 THR 35 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 1zx1A1 VAL 36 H 0.01 0.19 0.15 -0.55 8.24 8.04 1zx1A1 VAL 36 HA 0.03 0.35 1.12 -0.75 4.13 4.88 1zx1A1 VAL 36 HB 0.00 -0.05 0.00 -0.04 2.12 2.03 1zx1A1 VAL 36 HG13 -0.00 -0.03 -0.13 -0.04 0.97 0.78 1zx1A1 VAL 36 HG23 0.02 0.05 -0.38 -0.04 0.95 0.60 1zx1A1 THR 37 H 0.02 0.61 0.38 -0.55 8.28 8.74 1zx1A1 THR 37 HA 0.02 0.11 0.83 -0.75 4.39 4.59 1zx1A1 THR 37 HB 0.04 0.01 0.09 -0.04 4.32 4.42 1zx1A1 THR 37 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 1zx1A1 VAL 38 H 0.01 0.23 0.17 -0.55 8.24 8.10 1zx1A1 VAL 38 HA -0.02 0.29 1.05 -0.75 4.13 4.70 1zx1A1 VAL 38 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 1zx1A1 VAL 38 HG13 -0.00 -0.04 -0.19 -0.04 0.97 0.70 1zx1A1 VAL 38 HG23 -0.04 0.01 -0.14 -0.04 0.95 0.73 1zx1A1 SER 39 H -0.04 0.73 0.29 -0.55 8.46 8.90 1zx1A1 SER 39 HA 0.04 0.16 0.82 -0.75 4.49 4.76 1zx1A1 SER 39 HB2 -0.14 -0.06 0.27 -0.04 3.95 3.97 1zx1A1 SER 39 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 1zx1A1 ASP 40 H 0.08 0.28 -0.08 -0.55 8.40 8.13 1zx1A1 ASP 40 HA 0.24 0.13 0.68 -0.75 4.63 4.94 1zx1A1 ASP 40 HB2 0.17 0.08 0.04 -0.04 2.71 2.96 1zx1A1 ASP 40 HB3 0.13 0.04 0.18 -0.04 2.70 3.00 1zx1A1 LEU 41 H -0.07 0.71 0.31 -0.55 8.37 8.77 1zx1A1 LEU 41 HA 0.01 0.07 0.14 -0.75 4.35 3.82 1zx1A1 LEU 41 HB2 -0.29 -0.08 0.09 -0.04 1.64 1.32 1zx1A1 LEU 41 HB3 -0.13 0.02 -0.07 -0.04 1.64 1.42 1zx1A1 LEU 41 HG -0.26 0.18 0.03 -0.04 1.64 1.54 1zx1A1 LEU 41 HD13 -0.34 0.02 -0.19 -0.04 0.93 0.38 1zx1A1 LEU 41 HD23 -0.43 -0.00 -0.12 -0.04 0.89 0.30 1zx1A1 TYR 42 H 0.04 0.12 -0.09 -0.55 8.29 7.80 1zx1A1 TYR 42 HA 0.05 0.10 0.44 -0.75 4.56 4.39 1zx1A1 TYR 42 HB2 -0.01 0.07 -0.03 -0.04 3.06 3.06 1zx1A1 TYR 42 HB3 0.02 0.07 -0.01 -0.04 2.98 3.02 1zx1A1 TYR 42 HD2 -0.07 0.06 -0.15 -0.04 7.15 6.94 1zx1A1 TYR 42 HE2 -0.10 0.08 -0.26 -0.04 6.85 6.53 1zx1A1 ALA 43 H 0.17 0.10 -0.30 -0.55 8.40 7.82 1zx1A1 ALA 43 HA 0.12 0.09 0.39 -0.75 4.34 4.19 1zx1A1 ALA 43 HB3 0.12 0.02 0.06 -0.04 1.41 1.56 1zx1A1 MET 44 H 0.12 0.34 -0.24 -0.55 8.47 8.15 1zx1A1 MET 44 HA 0.10 0.10 0.54 -0.75 4.52 4.50 1zx1A1 MET 44 HB2 0.19 -0.00 -0.04 -0.04 2.15 2.26 1zx1A1 MET 44 HB3 0.18 -0.01 0.03 -0.04 2.03 2.18 1zx1A1 MET 44 HG2 0.11 0.02 -0.02 -0.04 2.63 2.70 1zx1A1 MET 44 HG3 0.11 0.03 -0.02 -0.04 2.56 2.63 1zx1A1 MET 44 HE3 0.26 0.01 -0.06 -0.04 2.10 2.27 1zx1A1 ASN 45 H 0.12 0.27 -0.73 -0.55 8.53 7.64 1zx1A1 ASN 45 HA 0.10 0.01 0.29 -0.75 4.76 4.41 1zx1A1 ASN 45 HB2 0.07 0.01 -0.07 -0.04 2.88 2.86 1zx1A1 ASN 45 HB3 0.06 0.08 0.13 -0.04 2.79 3.02 1zx1A1 ASN 45 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 1zx1A1 ASN 45 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 1zx1A1 PHE 46 H 0.20 0.46 -0.12 -0.55 8.34 8.33 1zx1A1 PHE 46 HA 0.04 0.03 0.21 -0.75 4.62 4.15 1zx1A1 PHE 46 HB2 0.05 -0.02 0.03 -0.04 3.15 3.17 1zx1A1 PHE 46 HB3 -0.01 -0.10 -0.06 -0.04 3.06 2.85 1zx1A1 PHE 46 HD2 0.10 -0.02 -0.22 -0.04 7.28 7.10 1zx1A1 PHE 46 HE2 0.10 0.04 -0.28 -0.04 7.38 7.20 1zx1A1 PHE 46 HZ -0.10 0.03 -0.08 -0.04 7.32 7.13 1zx1A1 GLU 47 H -0.54 0.10 0.11 -0.55 8.60 7.72 1zx1A1 GLU 47 HA -0.14 0.12 0.66 -0.75 4.29 4.18 1zx1A1 GLU 47 HB2 -0.16 0.06 0.11 -0.04 2.09 2.05 1zx1A1 GLU 47 HB3 -0.34 -0.02 0.14 -0.04 1.99 1.72 1zx1A1 GLU 47 HG2 -0.11 -0.02 -0.03 -0.04 2.34 2.14 1zx1A1 GLU 47 HG3 -0.15 0.06 -0.22 -0.04 2.34 1.99 1zx1A1 PRO 48 HA 0.09 0.13 0.47 -0.51 4.44 4.62 1zx1A1 PRO 48 HB2 0.03 -0.02 -0.14 -0.04 2.28 2.11 1zx1A1 PRO 48 HB3 0.08 0.03 0.00 -0.04 2.02 2.09 1zx1A1 PRO 48 HG2 0.02 -0.04 -0.02 -0.04 2.03 1.96 1zx1A1 PRO 48 HG3 0.05 0.05 -0.00 -0.04 2.03 2.08 1zx1A1 PRO 48 HD2 -0.03 -0.02 0.18 -0.04 3.68 3.77 1zx1A1 PRO 48 HD3 -0.03 0.35 0.36 -0.04 3.65 4.29 1zx1A1 ARG 49 H -0.06 0.07 -0.14 -0.55 8.46 7.78 1zx1A1 ARG 49 HA -0.05 0.08 0.35 -0.75 4.34 3.97 1zx1A1 ARG 49 HB2 -0.05 -0.02 0.00 -0.04 1.90 1.79 1zx1A1 ARG 49 HB3 -0.05 0.03 -0.11 -0.04 1.80 1.63 1zx1A1 ARG 49 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.59 1zx1A1 ARG 49 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.56 1zx1A1 ARG 49 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1zx1A1 ARG 49 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 1zx1A1 ALA 50 H -0.14 0.14 0.11 -0.55 8.40 7.95 1zx1A1 ALA 50 HA -0.22 0.17 0.64 -0.75 4.34 4.17 1zx1A1 ALA 50 HB3 -0.96 0.01 0.08 -0.04 1.41 0.50 1zx1A1 THR 51 H 0.11 0.28 0.12 -0.55 8.28 8.24 1zx1A1 THR 51 HA 0.08 0.25 0.92 -0.75 4.39 4.89 1zx1A1 THR 51 HB -0.09 -0.07 0.13 -0.04 4.32 4.25 1zx1A1 THR 51 HG23 -0.04 0.03 -0.28 -0.04 1.22 0.90 1zx1A1 ASP 52 H -0.37 0.19 0.12 -0.55 8.40 7.80 1zx1A1 ASP 52 HA 0.06 0.12 0.46 -0.75 4.63 4.51 1zx1A1 ASP 52 HB2 -0.21 0.10 0.09 -0.04 2.71 2.65 1zx1A1 ASP 52 HB3 -1.24 -0.01 0.09 -0.04 2.70 1.49 1zx1A1 LYS 53 H -0.05 -0.00 -0.32 -0.55 8.42 7.49 1zx1A1 LYS 53 HA -0.02 0.18 0.50 -0.75 4.32 4.22 1zx1A1 LYS 53 HB2 -0.02 -0.03 -0.01 -0.04 1.87 1.76 1zx1A1 LYS 53 HB3 -0.02 0.03 0.03 -0.04 1.79 1.79 1zx1A1 LYS 53 HG2 -0.04 0.06 0.00 -0.04 1.46 1.45 1zx1A1 LYS 53 HG3 -0.05 -0.08 -0.00 -0.04 1.46 1.29 1zx1A1 LYS 53 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.60 1zx1A1 LYS 53 HD3 -0.03 0.03 0.00 -0.04 1.68 1.64 1zx1A1 LYS 53 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.86 1zx1A1 LYS 53 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1zx1A1 ASP 54 H 0.10 0.37 -0.40 -0.55 8.40 7.91 1zx1A1 ASP 54 HA 0.03 0.00 0.53 -0.75 4.63 4.43 1zx1A1 ASP 54 HB2 0.21 0.13 0.08 -0.04 2.71 3.08 1zx1A1 ASP 54 HB3 0.09 -0.01 0.14 -0.04 2.70 2.88 1zx1A1 ILE 55 H 0.05 0.38 -0.42 -0.55 8.25 7.71 1zx1A1 ILE 55 HA 0.00 0.20 0.96 -0.75 4.18 4.59 1zx1A1 ILE 55 HB 0.07 -0.00 0.08 -0.04 1.89 1.99 1zx1A1 ILE 55 HG12 0.02 -0.01 -0.11 -0.04 1.49 1.36 1zx1A1 ILE 55 HG13 -0.01 0.07 -0.15 -0.04 1.21 1.07 1zx1A1 ILE 55 HG23 0.01 0.01 -0.25 -0.04 0.93 0.67 1zx1A1 ILE 55 HD13 0.10 -0.08 -0.18 -0.04 0.88 0.68 1zx1A1 THR 56 H -0.01 0.63 0.13 -0.55 8.28 8.48 1zx1A1 THR 56 HA -0.01 0.01 0.61 -0.75 4.39 4.24 1zx1A1 THR 56 HB -0.01 0.06 -0.01 -0.04 4.32 4.31 1zx1A1 THR 56 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1zx1A1 GLY 57 H -0.01 0.02 0.14 -0.55 8.43 8.04 1zx1A1 GLY 57 HA2 -0.01 -0.05 0.31 -0.51 4.01 3.75 1zx1A1 GLY 57 HA3 -0.01 0.09 0.49 -0.51 4.01 4.07 1zx1A1 THR 58 H -0.00 0.06 0.11 -0.55 8.28 7.90 1zx1A1 THR 58 HA 0.01 -0.02 0.33 -0.75 4.39 3.96 1zx1A1 THR 58 HB 0.00 0.14 -0.06 -0.04 4.32 4.37 1zx1A1 THR 58 HG23 0.00 -0.02 0.03 -0.04 1.22 1.19 1zx1A1 LEU 59 H 0.02 0.03 0.09 -0.55 8.37 7.97 1zx1A1 LEU 59 HA 0.04 0.18 0.63 -0.75 4.35 4.44 1zx1A1 LEU 59 HB2 0.06 -0.05 -0.09 -0.04 1.64 1.52 1zx1A1 LEU 59 HB3 0.11 -0.10 -0.15 -0.04 1.64 1.46 1zx1A1 LEU 59 HG 0.05 0.09 -0.04 -0.04 1.64 1.69 1zx1A1 LEU 59 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.93 1zx1A1 LEU 59 HD23 0.16 0.02 -0.03 -0.04 0.89 1.01 1zx1A1 SER 60 H 0.02 0.15 0.08 -0.55 8.46 8.16 1zx1A1 SER 60 HA -0.00 0.11 0.48 -0.75 4.49 4.33 1zx1A1 SER 60 HB2 -0.01 0.05 0.14 -0.04 3.95 4.08 1zx1A1 SER 60 HB3 -0.01 -0.10 0.07 -0.04 3.93 3.85 1zx1A1 ASN 61 H 0.03 0.08 -0.14 -0.55 8.53 7.96 1zx1A1 ASN 61 HA 0.03 0.24 0.74 -0.75 4.76 5.02 1zx1A1 ASN 61 HB2 0.01 0.04 -0.08 -0.04 2.88 2.81 1zx1A1 ASN 61 HB3 0.02 0.08 0.17 -0.04 2.79 3.02 1zx1A1 ASN 61 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 1zx1A1 ASN 61 HD22 0.01 0.06 0.04 -0.04 7.74 7.80 1zx1A1 PRO 62 HA 0.08 0.10 0.48 -0.51 4.44 4.59 1zx1A1 PRO 62 HB2 0.03 0.04 -0.05 -0.04 2.28 2.26 1zx1A1 PRO 62 HB3 0.03 0.01 0.05 -0.04 2.02 2.07 1zx1A1 PRO 62 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 1zx1A1 PRO 62 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 1zx1A1 PRO 62 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 1zx1A1 PRO 62 HD3 0.03 0.34 -0.13 -0.04 3.65 3.85 1zx1A1 GLU 63 H 0.04 0.10 -0.15 -0.55 8.60 8.04 1zx1A1 GLU 63 HA 0.03 0.08 0.38 -0.75 4.29 4.02 1zx1A1 VAL 64 H 0.05 0.14 -0.30 -0.55 8.24 7.58 1zx1A1 VAL 64 HA 0.08 0.15 0.78 -0.75 4.13 4.39 1zx1A1 VAL 64 HB 0.03 -0.04 0.03 -0.04 2.12 2.09 1zx1A1 VAL 64 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.76 1zx1A1 VAL 64 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.74 1zx1A1 PHE 65 H 0.21 0.17 0.07 -0.55 8.34 8.23 1zx1A1 PHE 65 HA 0.03 0.16 0.58 -0.75 4.62 4.63 1zx1A1 PHE 65 HB2 0.03 0.09 0.01 -0.04 3.15 3.24 1zx1A1 PHE 65 HB3 0.03 -0.01 0.13 -0.04 3.06 3.17 1zx1A1 PHE 65 HD2 0.05 0.05 -0.07 -0.04 7.28 7.26 1zx1A1 PHE 65 HE2 0.10 0.08 -0.11 -0.04 7.38 7.41 1zx1A1 PHE 65 HZ 0.27 0.10 -0.41 -0.04 7.32 7.24 1zx1A1 ASN 66 H -0.45 0.24 0.15 -0.55 8.53 7.92 1zx1A1 ASN 66 HA -0.20 0.18 0.86 -0.75 4.76 4.85 1zx1A1 ASN 66 HB2 -0.09 0.13 -0.08 -0.04 2.88 2.81 1zx1A1 ASN 66 HB3 -0.15 -0.05 0.21 -0.04 2.79 2.76 1zx1A1 ASN 66 HD21 -0.02 0.04 0.01 -0.04 7.03 7.02 1zx1A1 ASN 66 HD22 -0.03 0.07 -0.02 -0.04 7.74 7.72 1zx1A1 TYR 67 H -0.19 0.26 0.08 -0.55 8.29 7.89 1zx1A1 TYR 67 HA -0.55 0.06 0.16 -0.75 4.56 3.48 1zx1A1 TYR 67 HB2 0.01 0.04 0.02 -0.04 3.06 3.08 1zx1A1 TYR 67 HB3 -0.05 0.02 0.07 -0.04 2.98 2.97 1zx1A1 TYR 67 HD2 0.20 -0.04 -0.27 -0.04 7.15 7.00 1zx1A1 TYR 67 HE2 0.07 0.18 -0.04 -0.04 6.85 7.02 1zx1A1 GLY 68 H 0.01 0.08 -0.11 -0.55 8.43 7.86 1zx1A1 GLY 68 HA2 0.02 0.16 0.43 -0.51 4.01 4.11 1zx1A1 GLY 68 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 1zx1A1 VAL 69 H -0.08 0.07 -0.17 -0.55 8.24 7.51 1zx1A1 VAL 69 HA 0.04 0.12 0.41 -0.75 4.13 3.95 1zx1A1 VAL 69 HB -0.07 0.01 0.14 -0.04 2.12 2.16 1zx1A1 VAL 69 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 1zx1A1 VAL 69 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 1zx1A1 GLU 70 H -0.21 0.56 -0.03 -0.55 8.60 8.37 1zx1A1 GLU 70 HA -0.07 0.04 0.42 -0.75 4.29 3.92 1zx1A1 GLU 70 HB2 -0.31 0.10 0.10 -0.04 2.09 1.93 1zx1A1 GLU 70 HB3 -0.05 0.07 -0.02 -0.04 1.99 1.96 1zx1A1 GLU 70 HG2 0.04 -0.02 0.11 -0.04 2.34 2.42 1zx1A1 GLU 70 HG3 -0.04 -0.01 0.07 -0.04 2.34 2.32 1zx1A1 THR 71 H -0.27 0.50 -0.23 -0.55 8.28 7.73 1zx1A1 THR 71 HA -0.13 0.08 0.58 -0.75 4.39 4.16 1zx1A1 THR 71 HB -0.17 0.03 0.04 -0.04 4.32 4.18 1zx1A1 THR 71 HG23 -0.71 -0.01 -0.02 -0.04 1.22 0.44 1zx1A1 HIS 72 H 0.02 0.40 -0.08 -0.55 8.41 8.20 1zx1A1 HIS 72 HA -0.05 0.26 0.57 -0.75 4.63 4.65 1zx1A1 HIS 72 HB2 -0.08 0.01 0.20 -0.04 3.26 3.35 1zx1A1 HIS 72 HB3 -0.05 0.06 0.23 -0.04 3.20 3.39 1zx1A1 HIS 72 HD2 -0.02 -0.04 -0.02 -0.04 6.97 6.84 1zx1A1 HIS 72 HE1 -0.04 0.03 -0.05 -0.04 7.75 7.65 1zx1A1 GLU 73 H -0.05 0.51 -0.08 -0.55 8.60 8.43 1zx1A1 GLU 73 HA -0.21 0.06 0.46 -0.75 4.29 3.85 1zx1A1 GLU 73 HB2 -0.06 0.03 0.13 -0.04 2.09 2.15 1zx1A1 GLU 73 HB3 -0.07 0.00 -0.02 -0.04 1.99 1.86 1zx1A1 GLU 73 HG2 -0.06 0.07 0.06 -0.04 2.34 2.37 1zx1A1 GLU 73 HG3 -0.05 -0.05 0.02 -0.04 2.34 2.21 1zx1A1 ALA 74 H -0.04 0.41 -0.23 -0.55 8.40 8.00 1zx1A1 ALA 74 HA -0.04 0.05 0.34 -0.75 4.34 3.94 1zx1A1 ALA 74 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.32 1zx1A1 TYR 75 H 0.09 0.63 -0.20 -0.55 8.29 8.25 1zx1A1 TYR 75 HA -0.05 -0.04 0.51 -0.75 4.56 4.23 1zx1A1 TYR 75 HB2 -0.03 -0.01 0.12 -0.04 3.06 3.10 1zx1A1 TYR 75 HB3 -0.01 0.18 0.22 -0.04 2.98 3.33 1zx1A1 TYR 75 HD2 -0.03 -0.02 -0.09 -0.04 7.15 6.98 1zx1A1 TYR 75 HE2 0.01 0.03 -0.10 -0.04 6.85 6.75 1zx1A1 LYS 76 H 0.01 0.42 -0.15 -0.55 8.42 8.14 1zx1A1 LYS 76 HA -0.09 0.05 0.32 -0.75 4.32 3.84 1zx1A1 LYS 76 HB2 -0.13 0.09 0.20 -0.04 1.87 1.99 1zx1A1 LYS 76 HB3 -0.08 -0.05 0.01 -0.04 1.79 1.63 1zx1A1 LYS 76 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.45 1zx1A1 LYS 76 HG3 0.03 0.04 0.08 -0.04 1.46 1.57 1zx1A1 GLN 77 H -0.09 0.31 -0.38 -0.55 8.47 7.76 1zx1A1 GLN 77 HA -0.08 0.13 0.69 -0.75 4.36 4.35 1zx1A1 GLN 77 HB2 -0.06 0.06 0.06 -0.04 2.15 2.17 1zx1A1 GLN 77 HB3 -0.05 -0.05 0.12 -0.04 2.02 2.00 1zx1A1 GLN 77 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.28 1zx1A1 GLN 77 HG3 -0.06 -0.01 -0.10 -0.04 2.39 2.18 1zx1A1 GLN 77 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.82 1zx1A1 GLN 77 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.58 1zx1A1 ARG 78 H -0.17 0.40 -0.46 -0.55 8.46 7.68 1zx1A1 ARG 78 HA -0.17 0.04 0.36 -0.75 4.34 3.81 1zx1A1 ARG 78 HB2 -0.09 0.09 -0.11 -0.04 1.90 1.76 1zx1A1 ARG 78 HB3 -0.09 -0.09 0.24 -0.04 1.80 1.83 1zx1A1 ARG 78 HG2 -0.11 -0.08 0.03 -0.04 1.67 1.47 1zx1A1 ARG 78 HG3 -0.21 0.11 0.04 -0.04 1.67 1.57 1zx1A1 ARG 78 HD2 -0.10 -0.05 -0.02 -0.04 3.22 3.01 1zx1A1 ARG 78 HD3 -0.13 0.18 -0.11 -0.04 3.22 3.12 1zx1A1 SER 79 H -0.07 0.65 -0.01 -0.55 8.46 8.48 1zx1A1 SER 79 HA -0.04 0.21 0.94 -0.75 4.49 4.84 1zx1A1 SER 79 HB2 -0.02 0.01 0.14 -0.04 3.95 4.04 1zx1A1 SER 79 HB3 -0.04 0.08 -0.19 -0.04 3.93 3.75 1zx1A1 LEU 80 H -0.04 0.14 -0.11 -0.55 8.37 7.81 1zx1A1 LEU 80 HA -0.01 0.24 0.92 -0.75 4.35 4.74 1zx1A1 LEU 80 HB2 -0.02 -0.03 0.02 -0.04 1.64 1.57 1zx1A1 LEU 80 HB3 -0.01 0.00 0.09 -0.04 1.64 1.68 1zx1A1 LEU 80 HG 0.01 -0.07 -0.31 -0.04 1.64 1.23 1zx1A1 LEU 80 HD13 0.12 0.02 -0.01 -0.04 0.93 1.02 1zx1A1 LEU 80 HD23 -0.02 0.03 0.06 -0.04 0.89 0.92 1zx1A1 ALA 81 H -0.00 0.62 0.24 -0.55 8.40 8.71 1zx1A1 ALA 81 HA -0.01 0.06 0.43 -0.75 4.34 4.07 1zx1A1 ALA 81 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1zx1A1 SER 82 H -0.01 0.17 0.17 -0.55 8.46 8.25 1zx1A1 SER 82 HA -0.01 0.14 0.31 -0.75 4.49 4.18 1zx1A1 SER 82 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1zx1A1 SER 82 HB3 -0.00 0.08 0.14 -0.04 3.93 4.11 1zx1A1 ASP 83 H 0.00 0.08 -0.25 -0.55 8.40 7.69 1zx1A1 ASP 83 HA 0.07 0.10 0.43 -0.75 4.63 4.48 1zx1A1 ASP 83 HB2 0.11 0.03 0.03 -0.04 2.71 2.83 1zx1A1 ASP 83 HB3 0.02 0.02 0.06 -0.04 2.70 2.76 1zx1A1 ILE 84 H 0.00 0.19 -0.24 -0.55 8.25 7.66 1zx1A1 ILE 84 HA 0.02 0.06 0.46 -0.75 4.18 3.96 1zx1A1 ILE 84 HB -0.02 0.15 0.13 -0.04 1.89 2.11 1zx1A1 ILE 84 HG12 0.01 0.05 -0.11 -0.04 1.49 1.40 1zx1A1 ILE 84 HG13 -0.01 -0.16 -0.02 -0.04 1.21 0.97 1zx1A1 ILE 84 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.74 1zx1A1 ILE 84 HD13 0.03 0.01 0.09 -0.04 0.88 0.96 1zx1A1 THR 85 H -0.02 0.40 -0.13 -0.55 8.28 7.98 1zx1A1 THR 85 HA -0.09 0.08 0.29 -0.75 4.39 3.91 1zx1A1 THR 85 HB -0.04 0.01 0.04 -0.04 4.32 4.29 1zx1A1 THR 85 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 1zx1A1 ASP 86 H 0.02 0.60 -0.17 -0.55 8.40 8.30 1zx1A1 ASP 86 HA 0.03 0.02 0.43 -0.75 4.63 4.36 1zx1A1 ASP 86 HB2 0.08 0.06 0.10 -0.04 2.71 2.91 1zx1A1 ASP 86 HB3 0.07 -0.05 -0.01 -0.04 2.70 2.67 1zx1A1 GLU 87 H 0.04 0.40 -0.28 -0.55 8.60 8.21 1zx1A1 GLU 87 HA 0.13 0.00 0.53 -0.75 4.29 4.20 1zx1A1 GLU 87 HB2 -0.13 0.17 0.16 -0.04 2.09 2.25 1zx1A1 GLU 87 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.87 1zx1A1 GLU 87 HG2 0.20 0.27 0.12 -0.04 2.34 2.89 1zx1A1 GLU 87 HG3 0.07 -0.07 0.01 -0.04 2.34 2.32 1zx1A1 GLN 88 H -0.15 0.52 -0.08 -0.55 8.47 8.22 1zx1A1 GLN 88 HA -0.32 0.03 0.44 -0.75 4.36 3.76 1zx1A1 GLN 88 HB2 -0.30 0.04 0.12 -0.04 2.15 1.96 1zx1A1 GLN 88 HB3 -1.09 0.01 0.03 -0.04 2.02 0.92 1zx1A1 GLN 88 HG2 -0.97 0.07 0.07 -0.04 2.40 1.53 1zx1A1 GLN 88 HG3 -0.38 0.15 0.07 -0.04 2.39 2.19 1zx1A1 GLN 88 HE21 -0.15 -0.11 0.03 -0.04 6.97 6.70 1zx1A1 GLN 88 HE22 -0.37 0.61 0.22 -0.04 7.69 8.11 1zx1A1 LYS 89 H -0.02 0.52 -0.17 -0.55 8.42 8.19 1zx1A1 LYS 89 HA 0.08 0.06 0.49 -0.75 4.32 4.19 1zx1A1 LYS 89 HB2 0.03 0.10 0.14 -0.04 1.87 2.10 1zx1A1 LYS 89 HB3 0.05 -0.04 0.00 -0.04 1.79 1.76 1zx1A1 LYS 90 H 0.08 0.35 -0.28 -0.55 8.42 8.02 1zx1A1 LYS 90 HA 0.10 0.02 0.38 -0.75 4.32 4.07 1zx1A1 LYS 90 HB2 0.16 0.17 0.14 -0.04 1.87 2.30 1zx1A1 LYS 90 HB3 0.13 -0.08 -0.07 -0.04 1.79 1.73 1zx1A1 LYS 90 HG2 0.08 -0.05 -0.02 -0.04 1.46 1.42 1zx1A1 LYS 90 HG3 0.08 0.16 0.06 -0.04 1.46 1.72 1zx1A1 LYS 90 HD2 0.15 -0.00 -0.02 -0.04 1.69 1.77 1zx1A1 LYS 90 HD3 0.10 -0.08 -0.11 -0.04 1.68 1.54 1zx1A1 LYS 90 HE2 0.07 -0.03 -0.06 -0.04 2.99 2.93 1zx1A1 LYS 90 HE3 0.08 0.05 -0.08 -0.04 2.99 3.00 1zx1A1 VAL 91 H 0.20 0.41 -0.23 -0.55 8.24 8.08 1zx1A1 VAL 91 HA 0.27 -0.01 0.38 -0.75 4.13 4.01 1zx1A1 VAL 91 HB 0.42 0.07 0.12 -0.04 2.12 2.69 1zx1A1 VAL 91 HG13 0.43 0.01 -0.18 -0.04 0.97 1.19 1zx1A1 VAL 91 HG23 0.49 -0.01 -0.06 -0.04 0.95 1.32 1zx1A1 ARG 92 H 0.30 0.60 -0.05 -0.55 8.46 8.76 1zx1A1 ARG 92 HA 0.14 0.07 0.36 -0.75 4.34 4.15 1zx1A1 ARG 92 HB2 0.38 0.00 0.12 -0.04 1.90 2.36 1zx1A1 ARG 92 HB3 0.18 0.03 0.17 -0.04 1.80 2.14 1zx1A1 ARG 92 HG2 0.10 -0.00 -0.15 -0.04 1.67 1.58 1zx1A1 ARG 92 HG3 0.12 0.02 0.04 -0.04 1.67 1.81 1zx1A1 ARG 92 HD2 0.12 -0.04 -0.00 -0.04 3.22 3.25 1zx1A1 ARG 92 HD3 0.10 -0.05 -0.02 -0.04 3.22 3.21 1zx1A1 GLU 93 H 0.12 0.26 -0.48 -0.55 8.60 7.96 1zx1A1 GLU 93 HA 0.06 0.04 0.30 -0.75 4.29 3.93 1zx1A1 GLU 93 HB2 0.08 0.09 0.03 -0.04 2.09 2.25 1zx1A1 GLU 93 HB3 0.06 -0.10 -0.03 -0.04 1.99 1.87 1zx1A1 GLU 93 HG2 0.05 -0.05 -0.02 -0.04 2.34 2.28 1zx1A1 GLU 93 HG3 0.07 0.10 0.01 -0.04 2.34 2.48 1zx1A1 ALA 94 H 0.13 0.29 -0.35 -0.55 8.40 7.93 1zx1A1 ALA 94 HA 0.10 -0.10 0.26 -0.75 4.34 3.85 1zx1A1 ALA 94 HB3 0.14 0.01 -0.01 -0.04 1.41 1.51 1zx1A1 ASP 95 H 0.14 0.50 0.44 -0.55 8.40 8.93 1zx1A1 ASP 95 HA 0.13 0.22 0.87 -0.75 4.63 5.10 1zx1A1 ASP 95 HB2 0.18 -0.03 0.28 -0.04 2.71 3.10 1zx1A1 ASP 95 HB3 0.19 -0.02 0.17 -0.04 2.70 3.00 1zx1A1 LEU 96 H 0.22 0.31 0.34 -0.55 8.37 8.69 1zx1A1 LEU 96 HA 0.18 0.32 0.94 -0.75 4.35 5.03 1zx1A1 LEU 96 HB2 0.10 0.08 -0.11 -0.04 1.64 1.66 1zx1A1 LEU 96 HB3 0.27 -0.05 0.05 -0.04 1.64 1.87 1zx1A1 LEU 96 HG -0.03 -0.08 -0.45 -0.04 1.64 1.03 1zx1A1 LEU 96 HD13 -0.08 0.03 -0.30 -0.04 0.93 0.54 1zx1A1 LEU 96 HD23 -0.43 -0.02 -0.15 -0.04 0.89 0.26 1zx1A1 VAL 97 H 0.08 0.74 0.28 -0.55 8.24 8.79 1zx1A1 VAL 97 HA -0.09 0.25 1.06 -0.75 4.13 4.60 1zx1A1 VAL 97 HB -0.11 -0.02 0.17 -0.04 2.12 2.12 1zx1A1 VAL 97 HG13 -0.68 -0.04 -0.17 -0.04 0.97 0.03 1zx1A1 VAL 97 HG23 0.28 0.03 -0.14 -0.04 0.95 1.07 1zx1A1 ILE 98 H -0.15 0.56 0.26 -0.55 8.25 8.36 1zx1A1 ILE 98 HA -0.03 0.24 0.99 -0.75 4.18 4.63 1zx1A1 ILE 98 HB -0.01 -0.07 0.13 -0.04 1.89 1.89 1zx1A1 ILE 98 HG12 0.06 0.05 -0.09 -0.04 1.49 1.47 1zx1A1 ILE 98 HG13 -0.03 -0.00 -0.19 -0.04 1.21 0.95 1zx1A1 ILE 98 HG23 0.19 -0.00 -0.19 -0.04 0.93 0.89 1zx1A1 ILE 98 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.73 1zx1A1 PHE 99 H 0.21 0.39 0.21 -0.55 8.34 8.60 1zx1A1 PHE 99 HA -0.06 0.26 1.03 -0.75 4.62 5.10 1zx1A1 PHE 99 HB2 0.16 -0.09 0.12 -0.04 3.15 3.31 1zx1A1 PHE 99 HB3 0.06 -0.02 -0.01 -0.04 3.06 3.04 1zx1A1 PHE 99 HD2 -0.25 -0.03 -0.09 -0.04 7.28 6.86 1zx1A1 PHE 99 HE2 -0.55 0.04 -0.10 -0.04 7.38 6.73 1zx1A1 PHE 99 HZ 0.03 0.09 -0.11 -0.04 7.32 7.28 1zx1A1 GLN 100 H 0.15 0.66 0.30 -0.55 8.47 9.04 1zx1A1 GLN 100 HA -0.07 0.37 1.00 -0.75 4.36 4.90 1zx1A1 GLN 100 HB2 0.06 0.05 -0.11 -0.04 2.15 2.12 1zx1A1 GLN 100 HB3 0.23 -0.07 0.10 -0.04 2.02 2.24 1zx1A1 GLN 100 HG2 0.09 -0.01 -0.08 -0.04 2.40 2.36 1zx1A1 GLN 100 HG3 0.16 -0.13 -0.24 -0.04 2.39 2.14 1zx1A1 GLN 100 HE21 -0.32 -0.01 -0.22 -0.04 6.97 6.38 1zx1A1 GLN 100 HE22 -0.12 -0.14 -0.15 -0.04 7.69 7.24 1zx1A1 PHE 101 H -0.38 0.61 0.36 -0.55 8.34 8.38 1zx1A1 PHE 101 HA -0.06 0.07 0.75 -0.75 4.62 4.63 1zx1A1 PHE 101 HB2 -0.15 0.12 0.16 -0.04 3.15 3.23 1zx1A1 PHE 101 HB3 -0.10 -0.00 -0.12 -0.04 3.06 2.80 1zx1A1 PHE 101 HD2 -0.05 0.11 -0.44 -0.04 7.28 6.86 1zx1A1 PHE 101 HE2 -0.03 0.02 -0.21 -0.04 7.38 7.12 1zx1A1 PHE 101 HZ -0.01 0.01 -0.16 -0.04 7.32 7.12 1zx1A1 PRO 102 HA -0.04 0.08 0.94 -0.51 4.44 4.91 1zx1A1 PRO 102 HB2 0.21 0.10 -0.04 -0.04 2.28 2.51 1zx1A1 PRO 102 HB3 0.17 -0.07 0.13 -0.04 2.02 2.20 1zx1A1 PRO 102 HG2 -0.38 0.03 0.14 -0.04 2.03 1.77 1zx1A1 PRO 102 HG3 0.02 -0.06 0.16 -0.04 2.03 2.11 1zx1A1 PRO 102 HD2 -0.02 0.25 0.41 -0.04 3.68 4.28 1zx1A1 PRO 102 HD3 0.16 0.01 0.19 -0.04 3.65 3.97 1zx1A1 LEU 103 H -0.05 0.69 0.38 -0.55 8.37 8.85 1zx1A1 LEU 103 HA 0.15 0.26 0.59 -0.75 4.35 4.59 1zx1A1 LEU 103 HB2 -0.20 0.11 0.15 -0.04 1.64 1.65 1zx1A1 LEU 103 HB3 -0.10 -0.20 0.27 -0.04 1.64 1.58 1zx1A1 LEU 103 HG -0.11 -0.19 -0.17 -0.04 1.64 1.13 1zx1A1 LEU 103 HD13 -0.23 0.09 -0.18 -0.04 0.93 0.57 1zx1A1 LEU 103 HD23 -0.77 -0.01 -0.02 -0.04 0.89 0.05 1zx1A1 TYR 104 H 0.21 0.75 0.21 -0.55 8.29 8.91 1zx1A1 TYR 104 HA -0.19 0.08 0.85 -0.75 4.56 4.55 1zx1A1 TYR 104 HB2 0.06 0.06 -0.17 -0.04 3.06 2.97 1zx1A1 TYR 104 HB3 0.06 0.01 -0.11 -0.04 2.98 2.90 1zx1A1 TYR 104 HD2 0.01 0.02 -0.32 -0.04 7.15 6.82 1zx1A1 TYR 104 HE2 -0.00 -0.04 -0.00 -0.04 6.85 6.77 1zx1A1 TRP 105 H -0.46 0.13 0.05 -0.55 7.97 7.15 1zx1A1 TRP 105 HA 0.12 0.02 0.31 -0.75 4.62 4.31 1zx1A1 TRP 105 HB2 0.09 0.13 -0.12 -0.04 3.23 3.30 1zx1A1 TRP 105 HB3 0.04 0.05 0.15 -0.04 3.23 3.44 1zx1A1 TRP 105 HD1 0.04 0.01 -0.12 -0.04 7.22 7.10 1zx1A1 TRP 105 HE1 -0.04 0.00 -0.01 -0.04 10.20 10.11 1zx1A1 TRP 105 HE3 -0.03 0.03 0.03 -0.04 7.59 7.58 1zx1A1 TRP 105 HZ2 -0.04 0.00 0.01 -0.04 7.44 7.38 1zx1A1 TRP 105 HZ3 -0.04 0.02 0.01 -0.04 7.13 7.07 1zx1A1 TRP 105 HH2 -0.03 0.01 0.01 -0.04 7.19 7.14 1zx1A1 PHE 106 H 0.36 -0.00 -0.22 -0.55 8.34 7.92 1zx1A1 PHE 106 HA -0.24 -0.05 0.23 -0.75 4.62 3.80 1zx1A1 PHE 106 HB2 0.21 0.15 -0.38 -0.04 3.15 3.08 1zx1A1 PHE 106 HB3 0.22 0.04 0.22 -0.04 3.06 3.50 1zx1A1 PHE 106 HD2 0.23 -0.08 -0.02 -0.04 7.28 7.37 1zx1A1 PHE 106 HE2 0.21 0.04 0.01 -0.04 7.38 7.60 1zx1A1 PHE 106 HZ 0.12 0.02 0.07 -0.04 7.32 7.48 1zx1A1 SER 107 H 0.18 0.10 -0.50 -0.55 8.46 7.69 1zx1A1 SER 107 HA 0.19 0.10 0.50 -0.75 4.49 4.52 1zx1A1 SER 107 HB2 0.22 0.14 -0.18 -0.04 3.95 4.09 1zx1A1 SER 107 HB3 0.20 0.13 -0.08 -0.04 3.93 4.14 1zx1A1 VAL 108 H -0.03 0.14 0.10 -0.55 8.24 7.90 1zx1A1 VAL 108 HA -0.33 0.16 0.61 -0.75 4.13 3.81 1zx1A1 VAL 108 HB -0.47 -0.01 -0.01 -0.04 2.12 1.58 1zx1A1 VAL 108 HG13 -0.99 0.01 -0.08 -0.04 0.97 -0.12 1zx1A1 VAL 108 HG23 -0.13 0.01 -0.08 -0.04 0.95 0.70 1zx1A1 PRO 109 HA 0.01 0.09 0.58 -0.51 4.44 4.61 1zx1A1 PRO 109 HB2 -0.20 -0.17 0.07 -0.04 2.28 1.93 1zx1A1 PRO 109 HB3 -0.36 0.02 0.15 -0.04 2.02 1.80 1zx1A1 PRO 109 HG2 -0.31 0.12 0.24 -0.04 2.03 2.03 1zx1A1 PRO 109 HG3 -1.12 0.10 0.18 -0.04 2.03 1.15 1zx1A1 PRO 109 HD2 -0.33 0.02 0.25 -0.04 3.68 3.58 1zx1A1 PRO 109 HD3 -0.08 0.41 0.33 -0.04 3.65 4.27 1zx1A1 ALA 110 H 0.15 0.17 0.17 -0.55 8.40 8.34 1zx1A1 ALA 110 HA 0.05 0.13 0.34 -0.75 4.34 4.10 1zx1A1 ALA 110 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 1zx1A1 ILE 111 H -0.04 0.05 -0.29 -0.55 8.25 7.42 1zx1A1 ILE 111 HA 0.03 0.14 0.27 -0.75 4.18 3.87 1zx1A1 ILE 111 HB -0.27 -0.00 0.01 -0.04 1.89 1.59 1zx1A1 ILE 111 HG12 -0.00 -0.02 -0.17 -0.04 1.49 1.26 1zx1A1 ILE 111 HG13 0.02 0.19 -0.05 -0.04 1.21 1.32 1zx1A1 ILE 111 HG23 -0.62 -0.02 -0.12 -0.04 0.93 0.13 1zx1A1 ILE 111 HD13 -0.40 -0.02 -0.25 -0.04 0.88 0.17 1zx1A1 LEU 112 H -0.12 0.18 -0.30 -0.55 8.37 7.58 1zx1A1 LEU 112 HA -0.07 0.08 0.44 -0.75 4.35 4.04 1zx1A1 LEU 112 HB2 -0.22 -0.06 0.01 -0.04 1.64 1.33 1zx1A1 LEU 112 HB3 -0.26 0.11 0.05 -0.04 1.64 1.50 1zx1A1 LEU 112 HG -0.31 0.03 -0.22 -0.04 1.64 1.10 1zx1A1 LEU 112 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.67 1zx1A1 LEU 112 HD23 -0.52 -0.00 -0.09 -0.04 0.89 0.24 1zx1A1 LYS 113 H -0.04 0.48 -0.14 -0.55 8.42 8.17 1zx1A1 LYS 113 HA 0.00 0.03 0.40 -0.75 4.32 4.00 1zx1A1 LYS 113 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.84 1zx1A1 LYS 113 HB3 0.03 0.07 0.09 -0.04 1.79 1.93 1zx1A1 LYS 113 HG2 0.02 -0.00 -0.03 -0.04 1.46 1.41 1zx1A1 LYS 113 HG3 0.02 0.01 -0.12 -0.04 1.46 1.33 1zx1A1 LYS 113 HD2 0.01 -0.03 0.08 -0.04 1.69 1.70 1zx1A1 LYS 113 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.59 1zx1A1 LYS 113 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1zx1A1 LYS 113 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1zx1A1 GLY 114 H 0.10 0.47 -0.33 -0.55 8.43 8.12 1zx1A1 GLY 114 HA2 0.09 0.06 0.39 -0.51 4.01 4.04 1zx1A1 GLY 114 HA3 0.16 0.01 0.34 -0.51 4.01 4.01 1zx1A1 TRP 115 H 0.37 0.28 -0.26 -0.55 7.97 7.82 1zx1A1 TRP 115 HA 0.35 0.04 0.47 -0.75 4.62 4.72 1zx1A1 TRP 115 HB2 -0.34 0.00 0.10 -0.04 3.23 2.95 1zx1A1 TRP 115 HB3 -0.07 0.13 0.14 -0.04 3.23 3.38 1zx1A1 TRP 115 HD1 -1.32 -0.03 -0.04 -0.04 7.22 5.78 1zx1A1 TRP 115 HE1 -0.20 -0.00 -0.03 -0.04 10.20 9.93 1zx1A1 TRP 115 HE3 0.10 0.04 -0.33 -0.04 7.59 7.36 1zx1A1 TRP 115 HZ2 0.03 0.05 -0.09 -0.04 7.44 7.39 1zx1A1 TRP 115 HZ3 0.34 0.03 -0.13 -0.04 7.13 7.33 1zx1A1 TRP 115 HH2 0.23 0.08 -0.12 -0.04 7.19 7.35 1zx1A1 MET 116 H 0.39 0.48 -0.14 -0.55 8.47 8.65 1zx1A1 MET 116 HA 0.26 0.02 0.41 -0.75 4.52 4.46 1zx1A1 MET 116 HB2 0.11 0.10 0.15 -0.04 2.15 2.46 1zx1A1 MET 116 HB3 0.10 0.02 -0.04 -0.04 2.03 2.07 1zx1A1 MET 116 HG2 0.15 0.02 -0.03 -0.04 2.63 2.73 1zx1A1 MET 116 HG3 0.36 -0.02 -0.01 -0.04 2.56 2.85 1zx1A1 MET 116 HE3 -0.06 0.01 -0.04 -0.04 2.10 1.97 1zx1A1 ASP 117 H 0.11 0.63 -0.07 -0.55 8.40 8.52 1zx1A1 ASP 117 HA 0.06 0.02 0.32 -0.75 4.63 4.28 1zx1A1 ASP 117 HB2 0.03 0.12 0.09 -0.04 2.71 2.91 1zx1A1 ASP 117 HB3 -0.03 -0.10 -0.02 -0.04 2.70 2.51 1zx1A1 ARG 118 H 0.09 0.42 -0.37 -0.55 8.46 8.04 1zx1A1 ARG 118 HA 0.21 0.07 0.53 -0.75 4.34 4.39 1zx1A1 ARG 118 HB2 0.12 0.07 0.03 -0.04 1.90 2.08 1zx1A1 ARG 118 HB3 0.08 -0.12 -0.01 -0.04 1.80 1.71 1zx1A1 ARG 118 HG2 0.04 -0.13 -0.26 -0.04 1.67 1.27 1zx1A1 ARG 118 HG3 0.06 0.22 -0.14 -0.04 1.67 1.77 1zx1A1 ARG 118 HD2 0.08 -0.14 -0.04 -0.04 3.22 3.08 1zx1A1 ARG 118 HD3 -0.03 0.29 -0.32 -0.04 3.22 3.12 1zx1A1 VAL 119 H -0.19 0.60 0.02 -0.55 8.24 8.12 1zx1A1 VAL 119 HA -0.24 0.04 0.52 -0.75 4.13 3.69 1zx1A1 VAL 119 HB -1.15 0.14 0.08 -0.04 2.12 1.16 1zx1A1 VAL 119 HG13 -0.61 -0.01 -0.22 -0.04 0.97 0.09 1zx1A1 VAL 119 HG23 -0.94 -0.03 0.03 -0.04 0.95 -0.03 1zx1A1 LEU 120 H -0.06 0.40 -0.14 -0.55 8.37 8.02 1zx1A1 LEU 120 HA 0.24 0.10 0.46 -0.75 4.35 4.39 1zx1A1 LEU 120 HB2 0.15 0.13 0.20 -0.04 1.64 2.08 1zx1A1 LEU 120 HB3 0.24 -0.02 0.07 -0.04 1.64 1.90 1zx1A1 LEU 120 HG 0.00 -0.05 0.03 -0.04 1.64 1.58 1zx1A1 LEU 120 HD13 0.27 -0.01 -0.03 -0.04 0.93 1.12 1zx1A1 LEU 120 HD23 0.36 0.01 -0.12 -0.04 0.89 1.10 1zx1A1 CYS 121 H 0.05 0.37 -0.00 -0.55 8.50 8.36 1zx1A1 CYS 121 HA 0.09 0.15 0.59 -0.75 4.58 4.65 1zx1A1 CYS 121 HB2 -0.06 -0.12 0.03 -0.04 2.97 2.78 1zx1A1 CYS 121 HB3 -0.01 0.12 -0.12 -0.04 2.97 2.92 1zx1A1 GLN 122 H -0.24 0.09 0.15 -0.55 8.47 7.93 1zx1A1 GLN 122 HA -1.47 0.20 0.53 -0.75 4.36 2.86 1zx1A1 GLN 122 HB2 -0.47 -0.02 0.12 -0.04 2.15 1.74 1zx1A1 GLN 122 HB3 -0.50 -0.03 0.13 -0.04 2.02 1.58 1zx1A1 GLN 122 HG2 -0.73 0.07 0.05 -0.04 2.40 1.75 1zx1A1 GLN 122 HG3 -0.72 0.02 -0.10 -0.04 2.39 1.55 1zx1A1 GLN 122 HE21 -0.24 0.04 0.03 -0.04 6.97 6.76 1zx1A1 GLN 122 HE22 -0.41 -0.02 0.05 -0.04 7.69 7.27 1zx1A1 GLY 123 H -0.48 0.71 0.33 -0.55 8.43 8.44 1zx1A1 GLY 123 HA2 -0.06 -0.01 0.38 -0.51 4.01 3.81 1zx1A1 GLY 123 HA3 -0.03 0.13 0.74 -0.51 4.01 4.33 1zx1A1 PHE 124 H -0.46 0.24 -0.54 -0.55 8.34 7.03 1zx1A1 PHE 124 HA -0.42 0.20 0.82 -0.75 4.62 4.47 1zx1A1 PHE 124 HB2 -0.98 -0.05 -0.00 -0.04 3.15 2.08 1zx1A1 PHE 124 HB3 -0.41 0.02 0.14 -0.04 3.06 2.76 1zx1A1 PHE 124 HD2 -0.02 -0.03 -0.00 -0.04 7.28 7.18 1zx1A1 PHE 124 HE2 0.04 -0.03 -0.07 -0.04 7.38 7.29 1zx1A1 PHE 124 HZ 0.06 -0.03 -0.01 -0.04 7.32 7.30 1zx1A1 ALA 125 H -0.17 0.47 0.17 -0.55 8.40 8.33 1zx1A1 ALA 125 HA -0.39 0.23 0.70 -0.75 4.34 4.13 1zx1A1 ALA 125 HB3 0.19 -0.00 -0.05 -0.04 1.41 1.51 1zx1A1 PHE 126 H -0.39 0.16 0.09 -0.55 8.34 7.65 1zx1A1 PHE 126 HA -0.13 0.08 0.50 -0.75 4.62 4.31 1zx1A1 PHE 126 HB2 -0.10 0.12 0.11 -0.04 3.15 3.24 1zx1A1 PHE 126 HB3 -0.05 0.15 -0.13 -0.04 3.06 2.99 1zx1A1 PHE 126 HD2 0.10 0.09 -0.40 -0.04 7.28 7.03 1zx1A1 PHE 126 HE2 0.04 0.10 -0.15 -0.04 7.38 7.33 1zx1A1 PHE 126 HZ 0.00 -0.07 -0.04 -0.04 7.32 7.17 1zx1A1 ASP 127 H 0.06 0.39 -0.03 -0.55 8.40 8.27 1zx1A1 ASP 127 HA -0.22 0.02 0.48 -0.75 4.63 4.17 1zx1A1 ASP 127 HB2 -0.09 0.06 -0.15 -0.04 2.71 2.50 1zx1A1 ASP 127 HB3 -0.05 0.16 -0.11 -0.04 2.70 2.66 1zx1A1 ILE 128 H -0.01 0.19 0.03 -0.55 8.25 7.91 1zx1A1 ILE 128 HA 0.21 0.19 0.92 -0.75 4.18 4.75 1zx1A1 ILE 128 HB 0.08 -0.01 0.19 -0.04 1.89 2.11 1zx1A1 ILE 128 HG12 0.28 -0.08 -0.20 -0.04 1.49 1.44 1zx1A1 ILE 128 HG13 0.18 -0.04 -0.03 -0.04 1.21 1.28 1zx1A1 ILE 128 HG23 0.20 0.00 -0.05 -0.04 0.93 1.04 1zx1A1 ILE 128 HD13 0.42 0.05 -0.09 -0.04 0.88 1.22 1zx1A1 PRO 129 HA -0.22 0.20 0.30 -0.51 4.44 4.21 1zx1A1 PRO 129 HB2 -0.17 0.06 0.02 -0.04 2.28 2.16 1zx1A1 PRO 129 HB3 -0.27 0.03 0.03 -0.04 2.02 1.77 1zx1A1 PRO 129 HG2 -0.06 0.02 0.05 -0.04 2.03 2.01 1zx1A1 PRO 129 HG3 -0.03 -0.01 -0.03 -0.04 2.03 1.91 1zx1A1 PRO 129 HD2 -0.04 0.08 0.25 -0.04 3.68 3.92 1zx1A1 PRO 129 HD3 -0.00 0.16 0.30 -0.04 3.65 4.07 1zx1A1 PHE 131 HA -0.42 0.10 0.18 -0.75 4.62 3.72 1zx1A1 PHE 131 HB2 -2.24 -0.11 0.20 -0.04 3.15 0.96 1zx1A1 PHE 131 HB3 -0.99 -0.01 0.12 -0.04 3.06 2.14 1zx1A1 PHE 131 HD2 -0.14 0.08 -0.07 -0.04 7.28 7.11 1zx1A1 PHE 131 HE2 0.11 -0.04 0.01 -0.04 7.38 7.41 1zx1A1 PHE 131 HZ 0.07 -0.03 -0.00 -0.04 7.32 7.33 1zx1A1 TYR 132 H -0.94 0.14 0.23 -0.55 8.29 7.17 1zx1A1 TYR 132 HA -0.30 0.24 0.27 -0.75 4.56 4.03 1zx1A1 TYR 132 HB2 -0.10 0.02 0.23 -0.04 3.06 3.16 1zx1A1 TYR 132 HB3 -0.36 -0.04 0.19 -0.04 2.98 2.73 1zx1A1 TYR 132 HD2 -0.54 0.03 -0.16 -0.04 7.15 6.44 1zx1A1 TYR 132 HE2 -0.60 0.01 -0.06 -0.04 6.85 6.17 1zx1A1 ASP 133 H 0.12 0.00 0.22 -0.55 8.40 8.19 1zx1A1 ASP 133 HA 0.09 0.16 0.45 -0.75 4.63 4.58 1zx1A1 ASP 133 HB2 0.05 -0.05 0.15 -0.04 2.71 2.81 1zx1A1 ASP 133 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 1zx1A1 SER 134 H -0.05 0.09 -0.02 -0.55 8.46 7.93 1zx1A1 SER 134 HA -0.06 0.05 0.64 -0.75 4.49 4.36 1zx1A1 SER 134 HB2 -0.19 0.12 0.05 -0.04 3.95 3.89 1zx1A1 SER 134 HB3 -0.15 -0.01 0.10 -0.04 3.93 3.83 1zx1A1 GLY 135 H -0.06 0.47 -0.83 -0.55 8.43 7.46 1zx1A1 GLY 135 HA2 -0.10 -0.09 0.39 -0.51 4.01 3.70 1zx1A1 GLY 135 HA3 -0.10 0.10 -0.07 -0.51 4.01 3.43 1zx1A1 LEU 136 H -0.09 0.18 0.04 -0.55 8.37 7.95 1zx1A1 LEU 136 HA -0.12 0.06 0.16 -0.75 4.35 3.69 1zx1A1 LEU 136 HB2 -0.24 0.08 -0.29 -0.04 1.64 1.15 1zx1A1 LEU 136 HB3 -0.17 0.01 0.00 -0.04 1.64 1.44 1zx1A1 LEU 136 HG -0.10 -0.18 -0.28 -0.04 1.64 1.04 1zx1A1 LEU 136 HD13 -0.15 -0.05 -0.45 -0.04 0.93 0.23 1zx1A1 LEU 136 HD23 -0.08 0.02 -0.12 -0.04 0.89 0.66 1zx1A1 LEU 137 H -0.21 0.59 -0.08 -0.55 8.37 8.12 1zx1A1 LEU 137 HA -0.29 0.16 0.75 -0.75 4.35 4.22 1zx1A1 LEU 137 HB2 -0.58 0.14 -0.00 -0.04 1.64 1.16 1zx1A1 LEU 137 HB3 -0.77 -0.08 0.07 -0.04 1.64 0.82 1zx1A1 LEU 137 HG -0.35 0.01 0.08 -0.04 1.64 1.34 1zx1A1 LEU 137 HD13 -0.07 -0.05 -0.06 -0.04 0.93 0.72 1zx1A1 LEU 137 HD23 -0.58 0.03 -0.13 -0.04 0.89 0.17 1zx1A1 GLN 138 H -0.14 0.21 -0.39 -0.55 8.47 7.60 1zx1A1 GLN 138 HA -0.09 0.36 0.49 -0.75 4.36 4.37 1zx1A1 GLN 138 HB2 -0.03 -0.15 0.14 -0.04 2.15 2.08 1zx1A1 GLN 138 HB3 -0.05 0.20 0.18 -0.04 2.02 2.31 1zx1A1 GLN 138 HG2 -0.07 0.00 0.03 -0.04 2.40 2.32 1zx1A1 GLN 138 HG3 -0.04 -0.12 -0.10 -0.04 2.39 2.09 1zx1A1 GLN 138 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.80 1zx1A1 GLN 138 HE22 -0.03 -0.08 -0.02 -0.04 7.69 7.51 1zx1A1 GLY 139 H -0.01 0.13 0.21 -0.55 8.43 8.21 1zx1A1 GLY 139 HA2 0.02 -0.09 0.39 -0.51 4.01 3.82 1zx1A1 GLY 139 HA3 -0.01 0.16 0.78 -0.51 4.01 4.43 1zx1A1 LYS 140 H -0.07 0.39 -0.14 -0.55 8.42 8.04 1zx1A1 LYS 140 HA 0.12 0.22 0.90 -0.75 4.32 4.80 1zx1A1 LYS 140 HB2 -0.31 -0.02 0.01 -0.04 1.87 1.51 1zx1A1 LYS 140 HB3 0.25 -0.04 -0.09 -0.04 1.79 1.86 1zx1A1 LYS 140 HG2 0.02 0.08 -0.07 -0.04 1.46 1.45 1zx1A1 LYS 140 HG3 -0.14 0.10 -0.15 -0.04 1.46 1.23 1zx1A1 LYS 140 HD2 -0.23 -0.16 -0.06 -0.04 1.69 1.19 1zx1A1 LYS 140 HD3 0.12 0.02 -0.08 -0.04 1.68 1.70 1zx1A1 LYS 140 HE2 -0.11 -0.05 -0.02 -0.04 2.99 2.77 1zx1A1 LYS 140 HE3 -0.01 -0.16 -0.15 -0.04 2.99 2.63 1zx1A1 LEU 141 H 0.23 0.68 0.38 -0.55 8.37 9.12 1zx1A1 LEU 141 HA 0.20 0.27 1.01 -0.75 4.35 5.09 1zx1A1 LEU 141 HB2 0.11 -0.04 0.17 -0.04 1.64 1.84 1zx1A1 LEU 141 HB3 0.05 -0.07 0.05 -0.04 1.64 1.63 1zx1A1 LEU 141 HG 0.15 0.06 -0.04 -0.04 1.64 1.77 1zx1A1 LEU 141 HD13 0.17 0.00 -0.03 -0.04 0.93 1.03 1zx1A1 LEU 141 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1zx1A1 ALA 142 H 0.08 0.58 0.43 -0.55 8.40 8.94 1zx1A1 ALA 142 HA -0.04 0.31 0.93 -0.75 4.34 4.78 1zx1A1 ALA 142 HB3 -0.45 -0.02 -0.04 -0.04 1.41 0.87 1zx1A1 LEU 143 H 0.07 0.46 0.26 -0.55 8.37 8.61 1zx1A1 LEU 143 HA 0.03 0.13 0.74 -0.75 4.35 4.50 1zx1A1 LEU 143 HB2 0.00 0.07 -0.21 -0.04 1.64 1.47 1zx1A1 LEU 143 HB3 0.04 -0.03 -0.05 -0.04 1.64 1.56 1zx1A1 LEU 143 HG 0.06 0.18 -0.19 -0.04 1.64 1.65 1zx1A1 LEU 143 HD13 0.22 -0.01 -0.14 -0.04 0.93 0.96 1zx1A1 LEU 143 HD23 0.07 -0.00 -0.77 -0.04 0.89 0.15 1zx1A1 LEU 144 H 0.05 0.20 0.10 -0.55 8.37 8.17 1zx1A1 LEU 144 HA 0.19 0.11 0.72 -0.75 4.35 4.62 1zx1A1 LEU 144 HB2 0.04 -0.03 0.13 -0.04 1.64 1.74 1zx1A1 LEU 144 HB3 0.13 0.01 -0.02 -0.04 1.64 1.72 1zx1A1 LEU 144 HG 0.05 0.01 -0.02 -0.04 1.64 1.65 1zx1A1 LEU 144 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1zx1A1 LEU 144 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 1zx1A1 SER 145 H -0.09 0.86 0.43 -0.55 8.46 9.11 1zx1A1 SER 145 HA -0.42 0.21 1.05 -0.75 4.49 4.58 1zx1A1 SER 145 HB2 -0.62 0.05 -0.00 -0.04 3.95 3.33 1zx1A1 SER 145 HB3 -0.33 -0.02 0.19 -0.04 3.93 3.74 1zx1A1 VAL 146 H -0.41 0.78 0.34 -0.55 8.24 8.40 1zx1A1 VAL 146 HA -0.73 0.34 1.15 -0.75 4.13 4.14 1zx1A1 VAL 146 HB -0.90 -0.00 -0.22 -0.04 2.12 0.96 1zx1A1 VAL 146 HG13 -0.21 -0.00 -0.09 -0.04 0.97 0.63 1zx1A1 VAL 146 HG23 -0.39 0.01 -0.12 -0.04 0.95 0.40 1zx1A1 THR 147 H -0.29 0.42 0.41 -0.55 8.28 8.27 1zx1A1 THR 147 HA -0.21 0.31 1.06 -0.75 4.39 4.79 1zx1A1 THR 147 HB -0.01 0.03 0.15 -0.04 4.32 4.45 1zx1A1 THR 147 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 1zx1A1 THR 148 H -0.16 0.44 0.33 -0.55 8.28 8.34 1zx1A1 THR 148 HA -0.10 0.17 1.04 -0.75 4.39 4.75 1zx1A1 THR 148 HB -0.01 -0.10 0.16 -0.04 4.32 4.32 1zx1A1 THR 148 HG23 -0.47 0.04 -0.21 -0.04 1.22 0.54 1zx1A1 GLY 149 H 0.02 0.16 0.24 -0.55 8.43 8.31 1zx1A1 GLY 149 HA2 0.00 0.08 0.81 -0.51 4.01 4.39 1zx1A1 GLY 149 HA3 0.00 0.07 0.38 -0.51 4.01 3.95 1zx1A1 GLY 150 H 0.19 0.01 0.11 -0.55 8.43 8.20 1zx1A1 GLY 150 HA2 0.08 0.07 0.55 -0.51 4.01 4.21 1zx1A1 GLY 150 HA3 0.21 0.08 0.30 -0.51 4.01 4.08 1zx1A1 THR 151 H 0.06 0.11 0.16 -0.55 8.28 8.05 1zx1A1 THR 151 HA 0.11 0.15 0.38 -0.75 4.39 4.28 1zx1A1 THR 151 HB -0.04 -0.05 0.11 -0.04 4.32 4.31 1zx1A1 THR 151 HG23 0.01 0.05 0.05 -0.04 1.22 1.29 1zx1A1 ALA 152 H -0.23 0.20 0.12 -0.55 8.40 7.94 1zx1A1 ALA 152 HA -1.41 0.14 0.39 -0.75 4.34 2.71 1zx1A1 ALA 152 HB3 -0.62 0.04 0.08 -0.04 1.41 0.86 1zx1A1 GLU 153 H -0.15 0.06 -0.13 -0.55 8.60 7.83 1zx1A1 GLU 153 HA -0.11 0.12 0.33 -0.75 4.29 3.89 1zx1A1 GLU 153 HB2 -0.07 -0.07 0.01 -0.04 2.09 1.92 1zx1A1 GLU 153 HB3 -0.06 0.06 -0.06 -0.04 1.99 1.90 1zx1A1 MET 154 H -0.07 0.09 -0.47 -0.55 8.47 7.47 1zx1A1 MET 154 HA -0.09 0.01 0.56 -0.75 4.52 4.23 1zx1A1 MET 154 HB2 -0.11 0.15 0.06 -0.04 2.15 2.21 1zx1A1 MET 154 HB3 -0.27 -0.00 -0.00 -0.04 2.03 1.71 1zx1A1 MET 154 HG2 -0.07 0.02 0.07 -0.04 2.63 2.61 1zx1A1 MET 154 HG3 -0.06 -0.03 0.01 -0.04 2.56 2.44 1zx1A1 MET 154 HE3 -0.02 0.03 0.04 -0.04 2.10 2.11 1zx1A1 TYR 155 H 0.03 0.27 -0.34 -0.55 8.29 7.69 1zx1A1 TYR 155 HA 0.02 0.41 0.68 -0.75 4.56 4.91 1zx1A1 TYR 155 HB2 0.04 0.00 0.14 -0.04 3.06 3.20 1zx1A1 TYR 155 HB3 0.09 -0.15 0.21 -0.04 2.98 3.09 1zx1A1 TYR 155 HD2 0.17 0.20 -0.21 -0.04 7.15 7.27 1zx1A1 TYR 155 HE2 -0.30 -0.06 -0.05 -0.04 6.85 6.40 1zx1A1 THR 156 H -0.05 0.20 -0.59 -0.55 8.28 7.30 1zx1A1 THR 156 HA -0.08 0.19 0.88 -0.75 4.39 4.63 1zx1A1 THR 156 HB -0.07 -0.08 0.12 -0.04 4.32 4.25 1zx1A1 THR 156 HG23 -0.09 0.03 -0.12 -0.04 1.22 1.01 1zx1A1 LYS 157 H -0.09 0.17 0.11 -0.55 8.42 8.06 1zx1A1 LYS 157 HA -0.05 -0.01 0.37 -0.75 4.32 3.87 1zx1A1 THR 158 H -0.02 -0.00 -0.21 -0.55 8.28 7.50 1zx1A1 THR 158 HA 0.02 0.28 0.85 -0.75 4.39 4.78 1zx1A1 THR 158 HB -0.00 0.02 0.13 -0.04 4.32 4.42 1zx1A1 THR 158 HG23 0.00 -0.00 -0.04 -0.04 1.22 1.14 1zx1A1 GLY 159 H -0.02 0.29 -0.37 -0.55 8.43 7.78 1zx1A1 GLY 159 HA2 -0.02 0.08 0.70 -0.51 4.01 4.26 1zx1A1 GLY 159 HA3 -0.04 0.08 0.37 -0.51 4.01 3.91 1zx1A1 VAL 160 H -0.03 0.05 0.19 -0.55 8.24 7.90 1zx1A1 VAL 160 HA 0.02 0.10 0.39 -0.75 4.13 3.88 1zx1A1 VAL 160 HB 0.01 0.03 0.03 -0.04 2.12 2.15 1zx1A1 VAL 160 HG13 -0.01 0.00 0.09 -0.04 0.97 1.02 1zx1A1 VAL 160 HG23 -0.05 -0.02 0.06 -0.04 0.95 0.90 1zx1A1 ASN 161 H -0.09 0.31 -0.08 -0.55 8.53 8.12 1zx1A1 ASN 161 HA 0.23 0.10 0.57 -0.75 4.76 4.90 1zx1A1 ASN 161 HB2 -0.68 0.12 -0.20 -0.04 2.88 2.08 1zx1A1 ASN 161 HB3 -0.21 -0.03 0.01 -0.04 2.79 2.52 1zx1A1 ASN 161 HD21 -0.24 -0.10 -0.03 -0.04 7.03 6.62 1zx1A1 ASN 161 HD22 -1.54 0.01 -0.16 -0.04 7.74 6.01 1zx1A1 GLY 162 H 0.05 0.30 -0.32 -0.55 8.43 7.92 1zx1A1 GLY 162 HA2 0.10 0.17 0.28 -0.51 4.01 4.05 1zx1A1 GLY 162 HA3 0.29 0.07 0.57 -0.51 4.01 4.42 1zx1A1 ASP 163 H -0.66 0.12 -0.03 -0.55 8.40 7.28 1zx1A1 ASP 163 HA -0.19 0.15 0.03 -0.75 4.63 3.87 1zx1A1 ASP 163 HB2 -0.75 0.02 0.08 -0.04 2.71 2.02 1zx1A1 ASP 163 HB3 -1.18 -0.02 0.06 -0.04 2.70 1.52 1zx1A1 SER 164 H -0.06 0.31 0.21 -0.55 8.46 8.38 1zx1A1 SER 164 HA -0.03 0.10 0.28 -0.75 4.49 4.09 1zx1A1 SER 164 HB2 -0.34 -0.03 0.06 -0.04 3.95 3.60 1zx1A1 SER 164 HB3 0.07 0.03 0.13 -0.04 3.93 4.11 1zx1A1 ARG 165 H -0.30 0.05 -0.31 -0.55 8.46 7.35 1zx1A1 ARG 165 HA -0.18 0.04 0.50 -0.75 4.34 3.95 1zx1A1 ARG 165 HB2 -0.31 -0.01 0.09 -0.04 1.90 1.63 1zx1A1 ARG 165 HB3 -0.25 0.07 0.14 -0.04 1.80 1.71 1zx1A1 ARG 165 HG2 -0.73 -0.00 0.04 -0.04 1.67 0.93 1zx1A1 ARG 165 HG3 -0.42 -0.12 0.03 -0.04 1.67 1.12 1zx1A1 ARG 165 HD2 -0.59 -0.08 0.04 -0.04 3.22 2.55 1zx1A1 ARG 165 HD3 -1.19 0.38 0.15 -0.04 3.22 2.52 1zx1A1 TYR 166 H -0.07 0.34 -0.27 -0.55 8.29 7.74 1zx1A1 TYR 166 HA 0.41 0.07 0.49 -0.75 4.56 4.78 1zx1A1 TYR 166 HB2 0.25 0.14 0.07 -0.04 3.06 3.47 1zx1A1 TYR 166 HB3 0.29 -0.03 0.02 -0.04 2.98 3.21 1zx1A1 TYR 166 HD2 0.24 0.13 0.02 -0.04 7.15 7.49 1zx1A1 TYR 166 HE2 0.10 0.06 0.11 -0.04 6.85 7.08 1zx1A1 PHE 167 H 0.11 0.23 -0.15 -0.55 8.34 7.99 1zx1A1 PHE 167 HA 0.36 0.14 0.64 -0.75 4.62 5.00 1zx1A1 PHE 167 HB2 0.24 0.29 0.21 -0.04 3.15 3.85 1zx1A1 PHE 167 HB3 0.12 -0.03 0.09 -0.04 3.06 3.21 1zx1A1 PHE 167 HD2 -0.07 0.03 -0.20 -0.04 7.28 7.00 1zx1A1 PHE 167 HE2 -0.40 -0.06 -0.09 -0.04 7.38 6.79 1zx1A1 PHE 167 HZ -0.37 -0.07 -0.09 -0.04 7.32 6.74 1zx1A1 LEU 168 H -0.06 0.28 -0.49 -0.55 8.37 7.55 1zx1A1 LEU 168 HA 0.21 0.06 0.48 -0.75 4.35 4.35 1zx1A1 LEU 168 HB2 0.24 0.20 0.10 -0.04 1.64 2.14 1zx1A1 LEU 168 HB3 0.22 -0.10 0.05 -0.04 1.64 1.77 1zx1A1 LEU 168 HG -0.67 0.23 0.01 -0.04 1.64 1.18 1zx1A1 LEU 168 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1zx1A1 LEU 168 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.81 1zx1A1 TRP 169 H 0.51 0.39 -0.30 -0.55 7.97 8.02 1zx1A1 TRP 169 HA -0.15 -0.05 0.31 -0.75 4.62 3.98 1zx1A1 TRP 169 HB2 -0.07 0.06 0.11 -0.04 3.23 3.29 1zx1A1 TRP 169 HB3 0.27 0.18 0.13 -0.04 3.23 3.77 1zx1A1 TRP 169 HD1 0.19 0.05 -0.12 -0.04 7.22 7.30 1zx1A1 TRP 169 HE1 0.14 0.02 -0.07 -0.04 10.20 10.25 1zx1A1 TRP 169 HE3 -1.70 0.04 -0.06 -0.04 7.59 5.82 1zx1A1 TRP 169 HZ2 -0.06 0.03 -0.05 -0.04 7.44 7.31 1zx1A1 TRP 169 HZ3 -0.33 -0.01 -0.75 -0.04 7.13 6.00 1zx1A1 TRP 169 HH2 -0.57 -0.05 -0.08 -0.04 7.19 6.44 1zx1A1 PRO 170 HA -0.07 0.03 0.47 -0.51 4.44 4.36 1zx1A1 PRO 170 HB2 0.13 0.05 -0.04 -0.04 2.28 2.37 1zx1A1 PRO 170 HB3 0.09 0.02 0.04 -0.04 2.02 2.13 1zx1A1 PRO 170 HG2 0.27 0.10 0.06 -0.04 2.03 2.42 1zx1A1 PRO 170 HG3 0.32 0.01 0.04 -0.04 2.03 2.36 1zx1A1 PRO 170 HD2 0.34 0.38 -0.16 -0.04 3.68 4.20 1zx1A1 PRO 170 HD3 0.53 0.15 0.07 -0.04 3.65 4.35 1zx1A1 LEU 171 H 0.11 0.29 -0.39 -0.55 8.37 7.83 1zx1A1 LEU 171 HA -0.06 0.09 0.51 -0.75 4.35 4.15 1zx1A1 LEU 171 HB2 0.09 0.08 0.13 -0.04 1.64 1.90 1zx1A1 LEU 171 HB3 -0.05 -0.02 -0.00 -0.04 1.64 1.52 1zx1A1 LEU 171 HG 0.13 0.05 0.01 -0.04 1.64 1.80 1zx1A1 LEU 171 HD13 0.24 -0.01 -0.06 -0.04 0.93 1.06 1zx1A1 LEU 171 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 1zx1A1 GLN 172 H 0.09 0.82 0.13 -0.55 8.47 8.96 1zx1A1 GLN 172 HA 0.00 0.06 0.36 -0.75 4.36 4.02 1zx1A1 GLN 172 HB2 0.35 0.02 0.05 -0.04 2.15 2.52 1zx1A1 GLN 172 HB3 0.09 0.01 -0.02 -0.04 2.02 2.06 1zx1A1 GLN 172 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.35 1zx1A1 GLN 172 HG3 0.14 0.06 0.09 -0.04 2.39 2.64 1zx1A1 GLN 172 HE21 -0.15 0.01 -0.04 -0.04 6.97 6.74 1zx1A1 GLN 172 HE22 0.29 -0.01 -0.08 -0.04 7.69 7.85 1zx1A1 HIS 173 H -0.19 0.44 0.02 -0.55 8.41 8.14 1zx1A1 HIS 173 HA -0.05 0.10 0.53 -0.75 4.63 4.46 1zx1A1 HIS 173 HB2 -0.97 -0.05 -0.02 -0.04 3.26 2.18 1zx1A1 HIS 173 HB3 -1.75 0.12 0.11 -0.04 3.20 1.64 1zx1A1 HIS 173 HD2 0.17 0.14 -0.03 -0.04 6.97 7.20 1zx1A1 HIS 173 HE1 -0.09 -0.01 -0.05 -0.04 7.75 7.55 1zx1A1 GLY 174 H -0.33 0.34 -0.03 -0.55 8.43 7.87 1zx1A1 GLY 174 HA2 -0.31 0.01 0.14 -0.51 4.01 3.34 1zx1A1 GLY 174 HA3 -0.25 0.04 0.32 -0.51 4.01 3.61 1zx1A1 THR 175 H -0.13 0.07 -0.50 -0.55 8.28 7.17 1zx1A1 THR 175 HA -0.14 0.20 0.94 -0.75 4.39 4.64 1zx1A1 THR 175 HB -0.09 0.15 0.19 -0.04 4.32 4.52 1zx1A1 THR 175 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 1zx1A1 LEU 176 H -0.02 0.46 0.01 -0.55 8.37 8.27 1zx1A1 LEU 176 HA 0.23 0.06 0.20 -0.75 4.35 4.09 1zx1A1 LEU 176 HB2 0.00 0.13 0.22 -0.04 1.64 1.95 1zx1A1 LEU 176 HB3 -0.02 0.01 -0.06 -0.04 1.64 1.54 1zx1A1 LEU 176 HG -0.15 0.12 0.01 -0.04 1.64 1.58 1zx1A1 LEU 176 HD13 -0.16 -0.04 -0.13 -0.04 0.93 0.56 1zx1A1 LEU 176 HD23 -0.39 -0.00 -0.11 -0.04 0.89 0.35 1zx1A1 HIS 177 H 0.14 0.62 0.19 -0.55 8.41 8.82 1zx1A1 HIS 177 HA 0.11 0.26 0.44 -0.75 4.63 4.68 1zx1A1 HIS 177 HB2 0.05 0.00 0.18 -0.04 3.26 3.45 1zx1A1 HIS 177 HB3 -0.05 0.06 0.25 -0.04 3.20 3.41 1zx1A1 HIS 177 HD2 0.11 0.10 0.01 -0.04 6.97 7.15 1zx1A1 HIS 177 HE1 0.10 -0.05 0.04 -0.04 7.75 7.79 1zx1A1 PHE 178 H -0.03 0.26 -0.47 -0.55 8.34 7.54 1zx1A1 PHE 178 HA -1.06 -0.18 0.39 -0.75 4.62 3.03 1zx1A1 PHE 178 HB2 -0.67 0.08 -0.06 -0.04 3.15 2.45 1zx1A1 PHE 178 HB3 -0.38 0.18 -0.11 -0.04 3.06 2.72 1zx1A1 PHE 178 HD2 -1.08 0.03 -0.09 -0.04 7.28 6.09 1zx1A1 PHE 178 HE2 -1.44 -0.04 -0.04 -0.04 7.38 5.82 1zx1A1 PHE 178 HZ -1.17 -0.04 -0.01 -0.04 7.32 6.05 1zx1A1 CYS 179 H 0.13 0.38 -0.44 -0.55 8.50 8.02 1zx1A1 CYS 179 HA 0.03 0.13 0.67 -0.75 4.58 4.65 1zx1A1 CYS 179 HB2 0.31 0.08 0.09 -0.04 2.97 3.42 1zx1A1 CYS 179 HB3 0.06 -0.04 0.14 -0.04 2.97 3.10 1zx1A1 GLY 180 H 0.06 0.47 -0.39 -0.55 8.43 8.02 1zx1A1 GLY 180 HA2 0.06 0.11 0.22 -0.51 4.01 3.88 1zx1A1 GLY 180 HA3 -0.08 0.10 0.39 -0.51 4.01 3.91 1zx1A1 PHE 181 H 0.22 0.29 -0.17 -0.55 8.34 8.13 1zx1A1 PHE 181 HA 0.06 0.25 0.40 -0.75 4.62 4.57 1zx1A1 PHE 181 HB2 0.08 -0.08 -0.23 -0.04 3.15 2.88 1zx1A1 PHE 181 HB3 0.07 -0.00 -0.35 -0.04 3.06 2.74 1zx1A1 PHE 181 HD2 0.10 0.11 -0.30 -0.04 7.28 7.15 1zx1A1 PHE 181 HE2 0.18 -0.01 -0.15 -0.04 7.38 7.36 1zx1A1 PHE 181 HZ 0.25 -0.05 -0.10 -0.04 7.32 7.38 1zx1A1 LYS 182 H 0.19 0.68 0.33 -0.55 8.42 9.06 1zx1A1 LYS 182 HA 0.02 0.05 0.81 -0.75 4.32 4.45 1zx1A1 LYS 182 HB2 0.08 0.12 0.11 -0.04 1.87 2.14 1zx1A1 LYS 182 HB3 0.03 -0.04 0.01 -0.04 1.79 1.74 1zx1A1 LYS 182 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1zx1A1 LYS 182 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.46 1zx1A1 VAL 183 H -0.06 0.17 0.15 -0.55 8.24 7.94 1zx1A1 VAL 183 HA -0.01 0.22 0.82 -0.75 4.13 4.41 1zx1A1 VAL 183 HB -0.16 -0.07 0.10 -0.04 2.12 1.95 1zx1A1 VAL 183 HG13 -0.10 0.01 -0.08 -0.04 0.97 0.76 1zx1A1 VAL 183 HG23 0.01 0.04 -0.13 -0.04 0.95 0.82 1zx1A1 LEU 184 H -0.03 0.71 0.40 -0.55 8.37 8.90 1zx1A1 LEU 184 HA -0.06 0.09 0.75 -0.75 4.35 4.37 1zx1A1 LEU 184 HB2 -0.02 -0.04 0.02 -0.04 1.64 1.56 1zx1A1 LEU 184 HB3 -0.03 -0.01 0.05 -0.04 1.64 1.61 1zx1A1 LEU 184 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 1zx1A1 LEU 184 HD13 -0.12 -0.01 -0.11 -0.04 0.93 0.65 1zx1A1 LEU 184 HD23 -0.03 0.01 -0.26 -0.04 0.89 0.57 1zx1A1 ALA 185 H -0.02 0.15 0.12 -0.55 8.40 8.11 1zx1A1 ALA 185 HA 0.00 0.04 0.44 -0.75 4.34 4.07 1zx1A1 ALA 185 HB3 0.10 0.00 0.09 -0.04 1.41 1.55 1zx1A1 PRO 186 HA -0.00 0.13 0.33 -0.51 4.44 4.38 1zx1A1 PRO 186 HB2 -0.05 -0.02 -0.13 -0.04 2.28 2.04 1zx1A1 PRO 186 HB3 0.01 -0.04 0.10 -0.04 2.02 2.06 1zx1A1 PRO 186 HG2 0.06 -0.03 -0.00 -0.04 2.03 2.01 1zx1A1 PRO 186 HG3 0.11 -0.00 0.03 -0.04 2.03 2.13 1zx1A1 PRO 186 HD2 0.23 0.05 0.18 -0.04 3.68 4.10 1zx1A1 PRO 186 HD3 0.10 0.15 0.21 -0.04 3.65 4.06 1zx1A1 GLN 187 H -0.13 0.72 0.38 -0.55 8.47 8.89 1zx1A1 GLN 187 HA -0.06 0.14 0.84 -0.75 4.36 4.52 1zx1A1 GLN 187 HB2 -0.06 0.10 0.04 -0.04 2.15 2.19 1zx1A1 GLN 187 HB3 -0.56 -0.10 0.27 -0.04 2.02 1.58 1zx1A1 GLN 187 HG2 -0.82 -0.03 -0.05 -0.04 2.40 1.45 1zx1A1 GLN 187 HG3 -0.34 -0.07 -0.25 -0.04 2.39 1.69 1zx1A1 GLN 187 HE21 0.15 0.02 -0.19 -0.04 6.97 6.91 1zx1A1 GLN 187 HE22 0.05 -0.03 -0.13 -0.04 7.69 7.54 1zx1A1 ILE 188 H -0.13 0.24 0.06 -0.55 8.25 7.88 1zx1A1 ILE 188 HA -0.36 0.31 1.13 -0.75 4.18 4.50 1zx1A1 ILE 188 HB -0.39 -0.02 0.06 -0.04 1.89 1.49 1zx1A1 ILE 188 HG12 -0.22 0.01 -0.17 -0.04 1.49 1.07 1zx1A1 ILE 188 HG13 -0.17 -0.02 -0.50 -0.04 1.21 0.48 1zx1A1 ILE 188 HG23 -1.09 -0.03 -0.25 -0.04 0.93 -0.49 1zx1A1 ILE 188 HD13 -0.10 0.00 -0.10 -0.04 0.88 0.64 1zx1A1 SER 189 H -0.33 0.74 0.27 -0.55 8.46 8.59 1zx1A1 SER 189 HA -0.09 0.14 0.90 -0.75 4.49 4.69 1zx1A1 SER 189 HB2 -0.01 -0.08 0.17 -0.04 3.95 3.98 1zx1A1 SER 189 HB3 0.09 -0.01 0.00 -0.04 3.93 3.97 1zx1A1 PHE 190 H 0.08 0.21 0.05 -0.55 8.34 8.13 1zx1A1 PHE 190 HA -0.05 0.03 0.52 -0.75 4.62 4.36 1zx1A1 PHE 190 HB2 -0.02 -0.01 0.13 -0.04 3.15 3.21 1zx1A1 PHE 190 HB3 0.00 -0.07 -0.01 -0.04 3.06 2.94 1zx1A1 PHE 190 HD2 0.01 0.15 -0.10 -0.04 7.28 7.31 1zx1A1 PHE 190 HE2 -0.14 0.05 -0.05 -0.04 7.38 7.21 1zx1A1 PHE 190 HZ -0.09 0.03 -0.01 -0.04 7.32 7.22 1zx1A1 ALA 191 H 0.03 0.21 0.11 -0.55 8.40 8.20 1zx1A1 ALA 191 HA -0.01 0.20 0.38 -0.75 4.34 4.16 1zx1A1 ALA 191 HB3 0.05 -0.01 -0.28 -0.04 1.41 1.13 1zx1A1 PRO 192 HA -0.33 0.10 0.43 -0.51 4.44 4.14 1zx1A1 PRO 192 HB2 -0.81 0.01 -0.05 -0.04 2.28 1.39 1zx1A1 PRO 192 HB3 -1.25 0.06 0.01 -0.04 2.02 0.79 1zx1A1 PRO 192 HG2 -0.16 -0.04 0.07 -0.04 2.03 1.86 1zx1A1 PRO 192 HG3 -0.17 0.01 0.03 -0.04 2.03 1.86 1zx1A1 PRO 192 HD2 -0.09 0.39 0.30 -0.04 3.68 4.24 1zx1A1 PRO 192 HD3 -0.16 0.22 -0.23 -0.04 3.65 3.44 1zx1A1 GLU 193 H -0.11 0.11 -0.15 -0.55 8.60 7.91 1zx1A1 GLU 193 HA -0.08 0.09 0.42 -0.75 4.29 3.97 1zx1A1 ILE 194 H -0.06 0.08 -0.32 -0.55 8.25 7.40 1zx1A1 ILE 194 HA -0.03 0.11 0.62 -0.75 4.18 4.13 1zx1A1 ILE 194 HB -0.02 0.05 0.12 -0.04 1.89 1.99 1zx1A1 ILE 194 HG12 -0.02 0.01 0.04 -0.04 1.49 1.48 1zx1A1 ILE 194 HG13 -0.02 -0.02 -0.05 -0.04 1.21 1.07 1zx1A1 ILE 194 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.72 1zx1A1 ILE 194 HD13 -0.01 0.00 0.04 -0.04 0.88 0.87 1zx1A1 ALA 195 H -0.08 0.23 -0.06 -0.55 8.40 7.94 1zx1A1 ALA 195 HA -0.04 -0.07 0.38 -0.75 4.34 3.86 1zx1A1 ALA 195 HB3 -0.10 0.02 0.08 -0.04 1.41 1.37 1zx1A1 SER 196 H -0.03 0.01 0.20 -0.55 8.46 8.10 1zx1A1 SER 196 HA -0.02 0.26 0.68 -0.75 4.49 4.66 1zx1A1 SER 196 HB2 -0.01 0.07 0.21 -0.04 3.95 4.18 1zx1A1 SER 196 HB3 -0.01 0.11 0.19 -0.04 3.93 4.18 1zx1A1 GLU 197 H -0.00 0.22 0.19 -0.55 8.60 8.45 1zx1A1 GLU 197 HA 0.01 0.15 0.55 -0.75 4.29 4.24 1zx1A1 GLU 197 HB2 0.01 0.00 0.16 -0.04 2.09 2.21 1zx1A1 GLU 197 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1zx1A1 GLU 197 HG2 0.00 0.04 0.03 -0.04 2.34 2.37 1zx1A1 GLU 197 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1zx1A1 GLU 198 H 0.00 0.08 -0.11 -0.55 8.60 8.03 1zx1A1 GLU 198 HA 0.02 0.16 0.56 -0.75 4.29 4.27 1zx1A1 GLU 198 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1zx1A1 GLU 198 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 1zx1A1 GLU 199 H -0.00 0.04 -0.27 -0.55 8.60 7.83 1zx1A1 GLU 199 HA 0.01 0.10 0.44 -0.75 4.29 4.10 1zx1A1 GLU 199 HB2 -0.02 -0.09 0.20 -0.04 2.09 2.14 1zx1A1 GLU 199 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.98 1zx1A1 GLU 199 HG2 -0.00 0.06 0.05 -0.04 2.34 2.41 1zx1A1 GLU 199 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 1zx1A1 ARG 200 H -0.01 0.51 -0.16 -0.55 8.46 8.25 1zx1A1 ARG 200 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1zx1A1 ARG 200 HB2 0.03 0.05 0.11 -0.04 1.90 2.05 1zx1A1 ARG 200 HB3 0.16 -0.03 -0.03 -0.04 1.80 1.86 1zx1A1 ARG 200 HG2 -0.36 -0.10 0.03 -0.04 1.67 1.19 1zx1A1 ARG 200 HG3 -0.11 0.19 -0.10 -0.04 1.67 1.62 1zx1A1 ARG 200 HD2 -0.06 -0.11 -0.04 -0.04 3.22 2.97 1zx1A1 ARG 200 HD3 -0.22 0.18 -0.05 -0.04 3.22 3.09 1zx1A1 LYS 201 H 0.06 0.45 -0.21 -0.55 8.42 8.16 1zx1A1 LYS 201 HA 0.09 0.03 0.50 -0.75 4.32 4.19 1zx1A1 LYS 201 HB2 0.04 0.11 0.21 -0.04 1.87 2.19 1zx1A1 LYS 201 HB3 0.04 0.01 -0.04 -0.04 1.79 1.76 1zx1A1 LYS 201 HG2 0.03 -0.01 0.03 -0.04 1.46 1.47 1zx1A1 LYS 201 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 1zx1A1 LYS 201 HD2 0.07 -0.05 -0.03 -0.04 1.69 1.63 1zx1A1 LYS 201 HD3 0.05 0.22 0.10 -0.04 1.68 2.01 1zx1A1 LYS 201 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1zx1A1 LYS 201 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 1zx1A1 GLY 202 H 0.05 0.49 -0.25 -0.55 8.43 8.18 1zx1A1 GLY 202 HA2 0.05 0.01 0.43 -0.51 4.01 3.99 1zx1A1 GLY 202 HA3 0.05 0.06 0.33 -0.51 4.01 3.94 1zx1A1 MET 203 H 0.10 0.57 -0.10 -0.55 8.47 8.50 1zx1A1 MET 203 HA 0.11 0.03 0.40 -0.75 4.52 4.30 1zx1A1 MET 203 HB2 0.28 0.07 0.09 -0.04 2.15 2.55 1zx1A1 MET 203 HB3 0.18 -0.05 0.01 -0.04 2.03 2.13 1zx1A1 MET 203 HG2 0.07 -0.03 0.03 -0.04 2.63 2.66 1zx1A1 MET 203 HG3 0.05 0.24 0.05 -0.04 2.56 2.86 1zx1A1 MET 203 HE3 -0.25 -0.02 -0.13 -0.04 2.10 1.65 1zx1A1 VAL 204 H 0.17 0.51 -0.19 -0.55 8.24 8.19 1zx1A1 VAL 204 HA 0.10 0.03 0.54 -0.75 4.13 4.05 1zx1A1 VAL 204 HB 0.09 0.11 0.19 -0.04 2.12 2.47 1zx1A1 VAL 204 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 1zx1A1 VAL 204 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.87 1zx1A1 ALA 205 H 0.08 0.64 -0.06 -0.55 8.40 8.52 1zx1A1 ALA 205 HA 0.04 0.01 0.49 -0.75 4.34 4.13 1zx1A1 ALA 205 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 1zx1A1 ALA 206 H 0.09 0.68 -0.03 -0.55 8.40 8.59 1zx1A1 ALA 206 HA 0.07 0.02 0.51 -0.75 4.34 4.19 1zx1A1 ALA 206 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 1zx1A1 TRP 207 H 0.26 0.37 -0.41 -0.55 7.97 7.65 1zx1A1 TRP 207 HA -0.04 0.04 0.50 -0.75 4.62 4.36 1zx1A1 TRP 207 HB2 -0.05 0.02 0.11 -0.04 3.23 3.27 1zx1A1 TRP 207 HB3 -0.06 0.20 0.18 -0.04 3.23 3.50 1zx1A1 TRP 207 HD1 -0.13 -0.03 0.03 -0.04 7.22 7.05 1zx1A1 TRP 207 HE1 -0.11 0.19 -0.05 -0.04 10.20 10.18 1zx1A1 TRP 207 HE3 -0.06 0.01 0.03 -0.04 7.59 7.52 1zx1A1 TRP 207 HZ2 -0.09 -0.02 -0.10 -0.04 7.44 7.20 1zx1A1 TRP 207 HZ3 -0.08 0.06 -0.08 -0.04 7.13 6.98 1zx1A1 TRP 207 HH2 -0.09 0.05 -0.11 -0.04 7.19 6.99 1zx1A1 SER 208 H 0.05 0.48 -0.03 -0.55 8.46 8.42 1zx1A1 SER 208 HA -0.38 0.04 0.42 -0.75 4.49 3.82 1zx1A1 SER 208 HB2 -0.14 -0.01 0.07 -0.04 3.95 3.83 1zx1A1 SER 208 HB3 -0.08 0.02 0.11 -0.04 3.93 3.94 1zx1A1 GLN 209 H -0.02 0.68 -0.13 -0.55 8.47 8.46 1zx1A1 GLN 209 HA -0.05 -0.00 0.34 -0.75 4.36 3.90 1zx1A1 GLN 209 HB2 0.02 0.07 0.18 -0.04 2.15 2.37 1zx1A1 GLN 209 HB3 -0.00 -0.03 -0.03 -0.04 2.02 1.92 1zx1A1 GLN 209 HG2 -0.01 -0.03 0.01 -0.04 2.40 2.33 1zx1A1 GLN 209 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 1zx1A1 GLN 209 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.85 1zx1A1 GLN 209 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.62 1zx1A1 ARG 210 H -0.01 0.53 -0.19 -0.55 8.46 8.25 1zx1A1 ARG 210 HA -0.04 0.00 0.41 -0.75 4.34 3.96 1zx1A1 ARG 210 HB2 0.07 -0.03 0.10 -0.04 1.90 2.01 1zx1A1 ARG 210 HB3 0.08 0.11 0.16 -0.04 1.80 2.11 1zx1A1 ARG 210 HG2 -0.02 0.01 -0.26 -0.04 1.67 1.36 1zx1A1 ARG 210 HG3 -0.03 -0.05 -0.06 -0.04 1.67 1.49 1zx1A1 ARG 210 HD2 0.09 -0.04 -0.03 -0.04 3.22 3.21 1zx1A1 ARG 210 HD3 0.25 -0.03 -0.06 -0.04 3.22 3.34 1zx1A1 LEU 211 H -0.36 0.51 -0.22 -0.55 8.37 7.76 1zx1A1 LEU 211 HA -0.40 -0.02 0.41 -0.75 4.35 3.57 1zx1A1 LEU 211 HB2 -0.44 0.14 0.11 -0.04 1.64 1.41 1zx1A1 LEU 211 HB3 -0.38 -0.05 -0.02 -0.04 1.64 1.14 1zx1A1 LEU 211 HG -1.35 0.16 0.04 -0.04 1.64 0.45 1zx1A1 LEU 211 HD13 -1.13 -0.03 -0.09 -0.04 0.93 -0.37 1zx1A1 LEU 211 HD23 -0.81 -0.02 -0.04 -0.04 0.89 -0.02 1zx1A1 GLN 212 H -0.15 0.42 -0.35 -0.55 8.47 7.85 1zx1A1 GLN 212 HA -0.05 0.03 0.37 -0.75 4.36 3.95 1zx1A1 GLN 212 HB2 -0.05 0.21 0.12 -0.04 2.15 2.39 1zx1A1 GLN 212 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 1zx1A1 GLN 212 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.29 1zx1A1 GLN 212 HG3 -0.09 0.20 0.04 -0.04 2.39 2.49 1zx1A1 GLN 212 HE21 -0.03 -0.08 -0.08 -0.04 6.97 6.74 1zx1A1 GLN 212 HE22 -0.06 -0.00 -0.18 -0.04 7.69 7.41 1zx1A1 THR 213 H -0.10 0.45 -0.46 -0.55 8.28 7.62 1zx1A1 THR 213 HA 0.01 0.23 1.00 -0.75 4.39 4.87 1zx1A1 THR 213 HB -0.00 -0.07 0.15 -0.04 4.32 4.36 1zx1A1 THR 213 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.02 1zx1A1 ILE 214 H -0.26 0.39 -0.06 -0.55 8.25 7.77 1zx1A1 ILE 214 HA -0.19 0.05 0.27 -0.75 4.18 3.55 1zx1A1 ILE 214 HB -0.67 0.03 -0.10 -0.04 1.89 1.10 1zx1A1 ILE 214 HG12 -0.51 -0.09 0.02 -0.04 1.49 0.87 1zx1A1 ILE 214 HG13 -0.42 0.18 0.20 -0.04 1.21 1.14 1zx1A1 ILE 214 HG23 -0.22 -0.00 -0.07 -0.04 0.93 0.60 1zx1A1 ILE 214 HD13 -1.32 -0.03 -0.05 -0.04 0.88 -0.56 1zx1A1 TRP 215 H -0.18 0.13 -0.32 -0.55 7.97 7.05 1zx1A1 TRP 215 HA -0.01 0.14 0.45 -0.75 4.62 4.44 1zx1A1 TRP 215 HB2 -0.02 0.01 -0.02 -0.04 3.23 3.16 1zx1A1 TRP 215 HB3 -0.01 0.05 0.08 -0.04 3.23 3.30 1zx1A1 TRP 215 HD1 -0.04 0.06 -0.03 -0.04 7.22 7.17 1zx1A1 TRP 215 HE1 -0.05 0.00 -0.05 -0.04 10.20 10.06 1zx1A1 TRP 215 HE3 0.00 0.07 -0.01 -0.04 7.59 7.61 1zx1A1 TRP 215 HZ2 -0.03 -0.03 -0.15 -0.04 7.44 7.19 1zx1A1 TRP 215 HZ3 0.02 0.09 -0.10 -0.04 7.13 7.10 1zx1A1 TRP 215 HH2 0.01 0.01 -0.14 -0.04 7.19 7.03 1zx1A1 LYS 216 H 0.05 0.37 -0.46 -0.55 8.42 7.82 1zx1A1 LYS 216 HA 0.09 0.16 0.71 -0.75 4.32 4.52 1zx1A1 LYS 216 HB2 0.05 0.09 0.08 -0.04 1.87 2.04 1zx1A1 LYS 216 HB3 0.03 -0.07 0.02 -0.04 1.79 1.73 1zx1A1 LYS 216 HG2 0.04 -0.06 0.00 -0.04 1.46 1.41 1zx1A1 LYS 216 HG3 0.05 0.01 0.04 -0.04 1.46 1.52 1zx1A1 LYS 216 HD2 0.13 0.06 -0.38 -0.04 1.69 1.46 1zx1A1 LYS 216 HD3 0.10 -0.01 -0.09 -0.04 1.68 1.64 1zx1A1 LYS 216 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 1zx1A1 LYS 216 HE3 0.05 0.01 -0.04 -0.04 2.99 2.97 1zx1A1 GLU 217 H -0.01 0.24 -0.21 -0.55 8.60 8.07 1zx1A1 GLU 217 HA 0.01 -0.05 0.48 -0.75 4.29 3.98 1zx1A1 GLU 217 HB2 -0.05 0.12 0.07 -0.04 2.09 2.19 1zx1A1 GLU 217 HB3 -0.02 0.00 0.01 -0.04 1.99 1.95 1zx1A1 GLU 217 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1zx1A1 GLU 217 HG3 -0.07 0.05 0.08 -0.04 2.34 2.36 1zx1A1 GLU 218 H 0.01 0.03 0.18 -0.55 8.60 8.28 1zx1A1 GLU 218 HA 0.01 0.16 0.70 -0.75 4.29 4.41 1zx1A1 GLU 218 HB2 0.01 -0.11 0.14 -0.04 2.09 2.10 1zx1A1 GLU 218 HB3 0.01 0.13 0.01 -0.04 1.99 2.09 1zx1A1 GLU 218 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 1zx1A1 GLU 218 HG3 0.02 0.02 0.06 -0.04 2.34 2.40 1zx1A1 PRO 219 HA -0.05 0.07 0.44 -0.51 4.44 4.38 1zx1A1 PRO 219 HB2 -0.05 0.00 -0.01 -0.04 2.28 2.18 1zx1A1 PRO 219 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.91 1zx1A1 PRO 219 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1zx1A1 PRO 219 HG3 0.01 0.08 -0.03 -0.04 2.03 2.05 1zx1A1 PRO 219 HD2 -0.00 0.03 0.17 -0.04 3.68 3.84 1zx1A1 PRO 219 HD3 0.01 0.25 0.21 -0.04 3.65 4.09 1zx1A1 ILE 220 H -0.19 0.54 0.29 -0.55 8.25 8.34 1zx1A1 ILE 220 HA -0.16 0.13 0.67 -0.75 4.18 4.06 1zx1A1 ILE 220 HB -1.17 0.00 -0.03 -0.04 1.89 0.65 1zx1A1 ILE 220 HG12 -0.46 0.13 -0.19 -0.04 1.49 0.93 1zx1A1 ILE 220 HG13 -0.48 -0.08 -0.16 -0.04 1.21 0.45 1zx1A1 ILE 220 HG23 -0.19 -0.02 -0.03 -0.04 0.93 0.66 1zx1A1 ILE 220 HD13 -1.48 -0.01 -0.22 -0.04 0.88 -0.87 1zx1A1 PRO 221 HA -0.09 0.14 0.67 -0.51 4.44 4.65 1zx1A1 PRO 221 HB2 0.12 -0.12 0.12 -0.04 2.28 2.36 1zx1A1 PRO 221 HB3 0.05 0.05 0.07 -0.04 2.02 2.15 1zx1A1 PRO 221 HG2 0.18 -0.01 0.09 -0.04 2.03 2.25 1zx1A1 PRO 221 HG3 0.05 0.10 0.06 -0.04 2.03 2.20 1zx1A1 PRO 221 HD2 -0.13 0.03 0.18 -0.04 3.68 3.72 1zx1A1 PRO 221 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99 1zx1A1 CYS 222 H -0.16 0.29 0.02 -0.55 8.50 8.10 1zx1A1 CYS 222 HA -0.11 0.06 0.33 -0.75 4.58 4.10 1zx1A1 CYS 222 HB2 -0.21 0.08 0.04 -0.04 2.97 2.84 1zx1A1 CYS 222 HB3 -0.31 0.03 0.19 -0.04 2.97 2.85 1zx1A1 THR 223 H 0.34 0.41 0.21 -0.55 8.28 8.69 1zx1A1 THR 223 HA 0.31 0.26 0.86 -0.75 4.39 5.07 1zx1A1 THR 223 HB 0.22 -0.02 0.09 -0.04 4.32 4.57 1zx1A1 THR 223 HG23 0.15 0.06 -0.39 -0.04 1.22 1.00 1zx1A1 ALA 224 H 0.26 0.22 0.14 -0.55 8.40 8.47 1zx1A1 ALA 224 HA -0.44 0.13 0.50 -0.75 4.34 3.77 1zx1A1 ALA 224 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1zx1A1 HIS 225 H 0.27 0.11 -0.08 -0.55 8.41 8.16 1zx1A1 HIS 225 HA 0.09 0.07 0.33 -0.75 4.63 4.36 1zx1A1 HIS 225 HB2 0.09 0.00 0.09 -0.04 3.26 3.41 1zx1A1 HIS 225 HB3 0.14 0.01 0.01 -0.04 3.20 3.32 1zx1A1 HIS 225 HD2 0.05 -0.01 0.02 -0.04 6.97 6.99 1zx1A1 HIS 225 HE1 0.04 0.02 -0.03 -0.04 7.75 7.74 1zx1A1 TRP 226 H 0.41 0.09 -0.47 -0.55 7.97 7.44 1zx1A1 TRP 226 HA -0.08 0.08 0.38 -0.75 4.62 4.24 1zx1A1 TRP 226 HB2 0.06 0.00 0.15 -0.04 3.23 3.39 1zx1A1 TRP 226 HB3 0.04 0.01 0.18 -0.04 3.23 3.43 1zx1A1 TRP 226 HD1 -0.01 -0.02 0.07 -0.04 7.22 7.21 1zx1A1 TRP 226 HE1 -0.06 -0.00 0.03 -0.04 10.20 10.13 1zx1A1 TRP 226 HE3 -1.31 0.04 -0.32 -0.04 7.59 5.95 1zx1A1 TRP 226 HZ2 -0.10 -0.00 0.00 -0.04 7.44 7.30 1zx1A1 TRP 226 HZ3 -0.59 -0.03 -0.05 -0.04 7.13 6.42 1zx1A1 TRP 226 HH2 -0.17 -0.02 -0.01 -0.04 7.19 6.95 1zx1A1 HIS 227 H 0.26 0.29 -0.17 -0.55 8.41 8.25 1zx1A1 HIS 227 HA -0.20 0.04 0.49 -0.75 4.63 4.21 1zx1A1 HIS 227 HB2 -1.18 0.05 0.10 -0.04 3.26 2.19 1zx1A1 HIS 227 HB3 -0.79 0.02 -0.04 -0.04 3.20 2.36 1zx1A1 HIS 227 HD2 0.36 0.09 -0.05 -0.04 6.97 7.32 1zx1A1 HIS 227 HE1 0.14 -0.06 -0.12 -0.04 7.75 7.66 1zx1A1 PHE 228 H -0.11 0.34 -0.30 -0.55 8.34 7.72 1zx1A1 PHE 228 HA 0.19 0.17 0.69 -0.75 4.62 4.92 1zx1A1 PHE 228 HB2 -0.12 0.02 -0.04 -0.04 3.15 2.97 1zx1A1 PHE 228 HB3 -0.15 -0.03 -0.01 -0.04 3.06 2.83 1zx1A1 PHE 228 HD2 -0.27 -0.02 -0.10 -0.04 7.28 6.86 1zx1A1 PHE 228 HE2 -1.07 0.00 0.01 -0.04 7.38 6.28 1zx1A1 PHE 228 HZ -1.21 -0.02 -0.00 -0.04 7.32 6.06