============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 8 0.900 -7.929 -8.575 -17.322 -99.200 -91.000 PHE 13 1.000 -0.191 -10.514 -25.443 -99.200 -91.000 HIS 17 0.900 -2.199 -5.749 -30.646 -99.200 -91.000 HIS 27 0.900 -7.546 14.751 -28.968 -99.200 -91.000 PHE 28 1.000 -2.896 12.001 -23.135 -99.200 -91.000 TYR 37 0.840 15.351 19.901 -12.688 -99.200 -91.000 PHE 45 1.000 7.752 19.159 5.937 -99.200 -91.000 PHE 46 1.000 1.709 21.042 0.351 -99.200 -91.000 PHE 52 1.000 0.183 14.927 -11.052 -99.200 -91.000 HIS 57 0.900 11.493 16.903 4.476 -99.200 -91.000 TYR 59 0.840 12.119 10.516 0.690 -99.200 -91.000 PHE 62 1.000 15.282 9.238 -7.314 -99.200 -91.000 HIS 64 0.900 10.084 11.104 -4.342 -99.200 -91.000 PHE 76 1.000 3.916 -0.176 -8.920 -99.200 -91.000 PHE 81 1.000 5.798 3.006 -19.586 -99.200 -91.000 HIS 82 0.900 13.448 3.601 -14.787 -99.200 -91.000 PHE 94 1.000 9.704 19.332 -14.502 -99.200 -91.000 PHE 102 1.000 3.525 19.224 -12.576 -99.200 -91.000 TRP 111 1.040 4.734 12.986 -12.467 -99.200 -91.000 TRP6 111 1.020 6.264 14.804 -12.359 -99.200 -91.000 PHE 131 1.000 12.175 13.647 -16.710 -99.200 -91.000 TYR 134 0.840 7.057 5.273 -9.509 -99.200 -91.000 TYR 144 0.840 -2.313 -2.440 -16.091 -99.200 -91.000 PHE 148 1.000 -4.307 3.305 -16.883 -99.200 -91.000 HIS 150 0.900 -5.865 4.460 -27.566 -99.200 -91.000 PHE 155 1.000 1.227 11.187 -20.034 -99.200 -91.000 HIS 179 0.900 15.513 1.318 -25.818 -99.200 -91.000 TRP 183 1.040 8.781 3.303 -26.915 -99.200 -91.000 TRP6 183 1.020 8.256 2.109 -24.943 -99.200 -91.000 TYR 185 0.840 14.167 11.409 -26.429 -99.200 -91.000 TYR 188 0.840 7.622 -2.703 -18.643 -99.200 -91.000 PHE 211 1.000 2.129 -1.658 -18.891 -99.200 -91.000 TYR 212 0.840 8.807 -3.802 -23.832 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z8pA1 GLU 25 HA 0.01 -0.06 0.11 -0.75 4.29 3.59 2z8pA1 GLU 25 HB2 0.01 0.07 0.03 -0.04 2.09 2.16 2z8pA1 GLU 25 HB3 0.00 -0.05 0.10 -0.04 1.99 2.00 2z8pA1 GLU 25 HG2 0.00 -0.01 0.02 -0.04 2.34 2.31 2z8pA1 GLU 25 HG3 0.01 -0.01 0.02 -0.04 2.34 2.31 2z8pA1 ILE 26 H 0.00 0.01 0.08 -0.55 8.25 7.80 2z8pA1 ILE 26 HA 0.01 0.04 0.21 -0.75 4.18 3.68 2z8pA1 ILE 26 HB 0.00 -0.07 0.11 -0.04 1.89 1.89 2z8pA1 ILE 26 HG12 0.00 0.03 0.06 -0.04 1.49 1.54 2z8pA1 ILE 26 HG13 0.00 -0.08 0.11 -0.04 1.21 1.21 2z8pA1 ILE 26 HG23 0.00 0.09 0.05 -0.04 0.93 1.03 2z8pA1 ILE 26 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.87 2z8pA1 PRO 27 HA 0.03 0.07 0.70 -0.51 4.44 4.72 2z8pA1 PRO 27 HB2 0.02 -0.04 0.06 -0.04 2.28 2.28 2z8pA1 PRO 27 HB3 0.03 0.06 0.13 -0.04 2.02 2.19 2z8pA1 PRO 27 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 2z8pA1 PRO 27 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 2z8pA1 PRO 27 HD2 0.01 -0.03 0.27 -0.04 3.68 3.88 2z8pA1 PRO 27 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 2z8pA1 SER 28 H 0.04 0.23 0.27 -0.55 8.46 8.45 2z8pA1 SER 28 HA -0.00 0.20 0.49 -0.75 4.49 4.42 2z8pA1 SER 28 HB2 -0.01 -0.05 0.19 -0.04 3.95 4.04 2z8pA1 SER 28 HB3 0.00 0.28 -0.26 -0.04 3.93 3.90 2z8pA1 THR 29 H -0.02 0.25 0.21 -0.55 8.28 8.17 2z8pA1 THR 29 HA -0.00 0.14 0.52 -0.75 4.39 4.29 2z8pA1 THR 29 HB -0.03 -0.07 0.22 -0.04 4.32 4.39 2z8pA1 THR 29 HG23 -0.16 -0.04 0.02 -0.04 1.22 1.01 2z8pA1 ASN 30 H 0.04 0.14 -0.07 -0.55 8.53 8.11 2z8pA1 ASN 30 HA 0.16 0.06 0.51 -0.75 4.76 4.73 2z8pA1 ASN 30 HB2 0.06 0.03 0.12 -0.04 2.88 3.05 2z8pA1 ASN 30 HB3 0.04 0.06 0.04 -0.04 2.79 2.89 2z8pA1 ASN 30 HD21 0.02 0.05 0.00 -0.04 7.03 7.06 2z8pA1 ASN 30 HD22 0.02 0.05 -0.08 -0.04 7.74 7.69 2z8pA1 LYS 31 H 0.06 0.08 -0.21 -0.55 8.42 7.79 2z8pA1 LYS 31 HA 0.03 0.08 0.44 -0.75 4.32 4.11 2z8pA1 LYS 31 HB2 0.03 0.10 0.10 -0.04 1.87 2.06 2z8pA1 LYS 31 HB3 0.06 -0.15 0.20 -0.04 1.79 1.85 2z8pA1 LYS 31 HG2 0.04 -0.07 -0.14 -0.04 1.46 1.25 2z8pA1 LYS 31 HG3 0.02 -0.03 0.05 -0.04 1.46 1.47 2z8pA1 LYS 31 HD2 0.02 0.22 -0.19 -0.04 1.69 1.70 2z8pA1 LYS 31 HD3 0.03 -0.19 -0.02 -0.04 1.68 1.46 2z8pA1 LYS 31 HE2 0.03 -0.19 -0.03 -0.04 2.99 2.76 2z8pA1 LYS 31 HE3 0.02 -0.10 -0.01 -0.04 2.99 2.86 2z8pA1 HIS 32 H 0.17 0.46 -0.21 -0.55 8.41 8.28 2z8pA1 HIS 32 HA 0.06 0.05 0.41 -0.75 4.63 4.39 2z8pA1 HIS 32 HB2 0.04 0.02 0.09 -0.04 3.26 3.38 2z8pA1 HIS 32 HB3 0.07 0.14 0.20 -0.04 3.20 3.57 2z8pA1 HIS 32 HD2 0.17 -0.03 -0.10 -0.04 6.97 6.97 2z8pA1 HIS 32 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.74 2z8pA1 LEU 33 H 0.20 0.35 -0.11 -0.55 8.37 8.26 2z8pA1 LEU 33 HA 0.11 0.02 0.34 -0.75 4.35 4.06 2z8pA1 LEU 33 HB2 0.17 0.10 0.18 -0.04 1.64 2.06 2z8pA1 LEU 33 HB3 0.22 -0.03 -0.04 -0.04 1.64 1.74 2z8pA1 LEU 33 HG 0.43 0.18 0.11 -0.04 1.64 2.32 2z8pA1 LEU 33 HD13 0.41 -0.03 -0.05 -0.04 0.93 1.23 2z8pA1 LEU 33 HD23 0.38 -0.01 -0.04 -0.04 0.89 1.19 2z8pA1 LYS 34 H 0.03 0.55 -0.13 -0.55 8.42 8.32 2z8pA1 LYS 34 HA -0.13 0.01 0.46 -0.75 4.32 3.90 2z8pA1 LYS 34 HB2 -0.02 0.14 0.18 -0.04 1.87 2.12 2z8pA1 LYS 34 HB3 -0.07 -0.03 0.08 -0.04 1.79 1.72 2z8pA1 LYS 34 HG2 -0.09 -0.04 0.08 -0.04 1.46 1.36 2z8pA1 LYS 34 HG3 -0.00 0.32 0.16 -0.04 1.46 1.89 2z8pA1 LYS 34 HD2 -0.01 -0.08 -0.08 -0.04 1.69 1.49 2z8pA1 LYS 34 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2z8pA1 LYS 34 HE2 -0.04 0.02 0.02 -0.04 2.99 2.94 2z8pA1 LYS 34 HE3 -0.06 0.00 0.02 -0.04 2.99 2.91 2z8pA1 ASN 35 H -0.02 0.51 -0.11 -0.55 8.53 8.36 2z8pA1 ASN 35 HA 0.01 0.10 0.67 -0.75 4.76 4.79 2z8pA1 ASN 35 HB2 -0.02 0.08 0.13 -0.04 2.88 3.03 2z8pA1 ASN 35 HB3 -0.00 -0.05 0.12 -0.04 2.79 2.82 2z8pA1 ASN 35 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2z8pA1 ASN 35 HD22 0.02 0.10 0.00 -0.04 7.74 7.82 2z8pA1 ASN 36 H -0.06 0.41 -0.35 -0.55 8.53 7.98 2z8pA1 ASN 36 HA -0.01 0.11 0.82 -0.75 4.76 4.93 2z8pA1 ASN 36 HB2 -0.35 0.16 0.08 -0.04 2.88 2.72 2z8pA1 ASN 36 HB3 -0.06 -0.15 0.18 -0.04 2.79 2.72 2z8pA1 ASN 36 HD21 -0.09 -0.04 -0.06 -0.04 7.03 6.80 2z8pA1 ASN 36 HD22 -0.68 0.40 0.05 -0.04 7.74 7.47 2z8pA1 PHE 37 H 0.17 0.33 -0.24 -0.55 8.34 8.05 2z8pA1 PHE 37 HA 0.01 0.05 0.41 -0.75 4.62 4.34 2z8pA1 PHE 37 HB2 -0.01 0.23 0.27 -0.04 3.15 3.61 2z8pA1 PHE 37 HB3 -0.02 -0.10 0.17 -0.04 3.06 3.07 2z8pA1 PHE 37 HD2 -0.01 -0.01 0.02 -0.04 7.28 7.23 2z8pA1 PHE 37 HE2 -0.04 0.04 0.01 -0.04 7.38 7.36 2z8pA1 PHE 37 HZ -0.05 0.02 -0.04 -0.04 7.32 7.21 2z8pA1 ASN 38 H 0.10 0.16 -0.06 -0.55 8.53 8.18 2z8pA1 ASN 38 HA -0.17 0.12 0.54 -0.75 4.76 4.49 2z8pA1 ASN 38 HB2 0.01 0.00 0.06 -0.04 2.88 2.91 2z8pA1 ASN 38 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 2z8pA1 ASN 38 HD21 0.10 0.05 0.02 -0.04 7.03 7.16 2z8pA1 ASN 38 HD22 0.08 0.00 0.05 -0.04 7.74 7.82 2z8pA1 SER 39 H 0.02 0.10 -0.24 -0.55 8.46 7.80 2z8pA1 SER 39 HA 0.01 0.06 0.39 -0.75 4.49 4.20 2z8pA1 SER 39 HB2 0.02 0.02 0.11 -0.04 3.95 4.05 2z8pA1 SER 39 HB3 0.02 0.07 0.13 -0.04 3.93 4.12 2z8pA1 LEU 40 H 0.03 0.71 -0.10 -0.55 8.37 8.46 2z8pA1 LEU 40 HA 0.04 -0.06 0.44 -0.75 4.35 4.02 2z8pA1 LEU 40 HB2 0.06 0.18 0.14 -0.04 1.64 1.98 2z8pA1 LEU 40 HB3 0.07 -0.06 -0.02 -0.04 1.64 1.59 2z8pA1 LEU 40 HG 0.06 0.12 0.09 -0.04 1.64 1.88 2z8pA1 LEU 40 HD13 0.16 -0.00 -0.10 -0.04 0.93 0.95 2z8pA1 LEU 40 HD23 0.18 -0.03 -0.06 -0.04 0.89 0.94 2z8pA1 HIS 41 H -0.01 0.49 -0.08 -0.55 8.41 8.27 2z8pA1 HIS 41 HA -0.12 0.04 0.41 -0.75 4.63 4.21 2z8pA1 HIS 41 HB2 -0.35 0.03 0.15 -0.04 3.26 3.05 2z8pA1 HIS 41 HB3 -0.23 0.03 0.20 -0.04 3.20 3.15 2z8pA1 HIS 41 HD2 -0.12 -0.00 -0.19 -0.04 6.97 6.60 2z8pA1 HIS 41 HE1 -0.11 0.21 -0.01 -0.04 7.75 7.80 2z8pA1 ASN 42 H 0.02 0.64 -0.14 -0.55 8.53 8.50 2z8pA1 ASN 42 HA -0.09 0.06 0.45 -0.75 4.76 4.43 2z8pA1 ASN 42 HB2 -0.00 0.03 0.13 -0.04 2.88 3.00 2z8pA1 ASN 42 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 2z8pA1 ASN 42 HD21 0.01 -0.06 -0.04 -0.04 7.03 6.90 2z8pA1 ASN 42 HD22 0.01 -0.05 -0.06 -0.04 7.74 7.60 2z8pA1 GLN 43 H -0.03 0.58 -0.10 -0.55 8.47 8.37 2z8pA1 GLN 43 HA -0.05 0.03 0.42 -0.75 4.36 4.01 2z8pA1 GLN 43 HB2 -0.01 0.05 0.18 -0.04 2.15 2.33 2z8pA1 GLN 43 HB3 -0.02 -0.10 -0.00 -0.04 2.02 1.86 2z8pA1 GLN 43 HG2 -0.01 -0.03 0.04 -0.04 2.40 2.36 2z8pA1 GLN 43 HG3 0.00 0.26 0.12 -0.04 2.39 2.73 2z8pA1 GLN 43 HE21 0.05 -0.07 -0.05 -0.04 6.97 6.86 2z8pA1 GLN 43 HE22 0.03 0.03 -0.19 -0.04 7.69 7.52 2z8pA1 MET 44 H -0.08 0.60 -0.09 -0.55 8.47 8.35 2z8pA1 MET 44 HA -0.13 -0.03 0.46 -0.75 4.52 4.06 2z8pA1 MET 44 HB2 -0.14 0.14 0.16 -0.04 2.15 2.26 2z8pA1 MET 44 HB3 -0.02 -0.01 -0.01 -0.04 2.03 1.95 2z8pA1 MET 44 HG2 0.05 -0.05 0.07 -0.04 2.63 2.66 2z8pA1 MET 44 HG3 -0.00 0.05 0.13 -0.04 2.56 2.69 2z8pA1 MET 44 HE3 -0.04 0.02 -0.24 -0.04 2.10 1.80 2z8pA1 ARG 45 H -0.23 0.49 -0.16 -0.55 8.46 8.01 2z8pA1 ARG 45 HA -0.13 0.07 0.39 -0.75 4.34 3.92 2z8pA1 ARG 45 HB2 -0.15 -0.06 0.14 -0.04 1.90 1.79 2z8pA1 ARG 45 HB3 -0.37 0.03 0.12 -0.04 1.80 1.53 2z8pA1 ARG 45 HG2 -0.16 0.21 0.14 -0.04 1.67 1.82 2z8pA1 ARG 45 HG3 -0.10 -0.05 -0.11 -0.04 1.67 1.37 2z8pA1 ARG 45 HD2 -0.07 -0.03 -0.00 -0.04 3.22 3.07 2z8pA1 ARG 45 HD3 -0.28 0.00 -0.07 -0.04 3.22 2.83 2z8pA1 LYS 46 H -0.14 0.25 -0.75 -0.55 8.42 7.23 2z8pA1 LYS 46 HA -0.08 0.10 0.73 -0.75 4.32 4.32 2z8pA1 LYS 46 HB2 -0.09 0.11 0.06 -0.04 1.87 1.92 2z8pA1 LYS 46 HB3 -0.07 -0.11 0.06 -0.04 1.79 1.64 2z8pA1 LYS 46 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.28 2z8pA1 LYS 46 HG3 -0.07 0.30 -0.00 -0.04 1.46 1.65 2z8pA1 LYS 46 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 2z8pA1 LYS 46 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.53 2z8pA1 LYS 46 HE2 -0.02 -0.08 -0.05 -0.04 2.99 2.79 2z8pA1 LYS 46 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2z8pA1 MET 47 H -0.26 0.31 -0.04 -0.55 8.47 7.93 2z8pA1 MET 47 HA -0.16 0.03 0.54 -0.75 4.52 4.16 2z8pA1 MET 47 HB2 -1.16 0.07 0.10 -0.04 2.15 1.12 2z8pA1 MET 47 HB3 -0.41 0.00 0.06 -0.04 2.03 1.65 2z8pA1 MET 47 HG2 -0.16 -0.08 0.01 -0.04 2.63 2.36 2z8pA1 MET 47 HG3 -0.24 0.34 0.16 -0.04 2.56 2.78 2z8pA1 MET 47 HE3 -0.01 -0.07 -0.17 -0.04 2.10 1.81 2z8pA1 PRO 48 HA -0.04 0.06 0.46 -0.51 4.44 4.41 2z8pA1 PRO 48 HB2 -0.02 0.05 0.05 -0.04 2.28 2.32 2z8pA1 PRO 48 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.07 2z8pA1 PRO 48 HG2 -0.02 0.06 -0.02 -0.04 2.03 2.01 2z8pA1 PRO 48 HG3 -0.02 -0.02 0.06 -0.04 2.03 2.01 2z8pA1 PRO 48 HD2 -0.10 0.02 0.21 -0.04 3.68 3.76 2z8pA1 PRO 48 HD3 -0.07 0.14 0.20 -0.04 3.65 3.89 2z8pA1 VAL 49 H -0.04 0.04 0.12 -0.55 8.24 7.81 2z8pA1 VAL 49 HA -0.02 0.05 0.38 -0.75 4.13 3.78 2z8pA1 VAL 49 HB -0.11 -0.07 0.13 -0.04 2.12 2.04 2z8pA1 VAL 49 HG13 -0.49 0.02 -0.22 -0.04 0.97 0.25 2z8pA1 VAL 49 HG23 -0.05 0.00 0.06 -0.04 0.95 0.92 2z8pA1 SER 50 H -0.20 0.08 0.16 -0.55 8.46 7.95 2z8pA1 SER 50 HA -0.26 0.11 0.60 -0.75 4.49 4.19 2z8pA1 SER 50 HB2 -0.27 -0.04 0.06 -0.04 3.95 3.66 2z8pA1 SER 50 HB3 -0.68 0.02 -0.02 -0.04 3.93 3.21 2z8pA1 HIS 51 H -0.37 0.21 0.14 -0.55 8.41 7.84 2z8pA1 HIS 51 HA -0.25 0.19 0.93 -0.75 4.63 4.74 2z8pA1 HIS 51 HB2 -0.13 -0.02 0.05 -0.04 3.26 3.12 2z8pA1 HIS 51 HB3 -0.09 -0.03 -0.11 -0.04 3.20 2.93 2z8pA1 HIS 51 HD2 -0.05 -0.01 -0.09 -0.04 6.97 6.78 2z8pA1 HIS 51 HE1 -0.03 -0.03 -0.07 -0.04 7.75 7.58 2z8pA1 PHE 52 H 0.09 0.25 0.04 -0.55 8.34 8.16 2z8pA1 PHE 52 HA 0.09 0.17 0.91 -0.75 4.62 5.04 2z8pA1 PHE 52 HB2 0.09 -0.01 0.02 -0.04 3.15 3.20 2z8pA1 PHE 52 HB3 0.14 0.03 -0.12 -0.04 3.06 3.06 2z8pA1 PHE 52 HD2 0.05 0.02 -0.24 -0.04 7.28 7.08 2z8pA1 PHE 52 HE2 -0.02 0.06 -0.19 -0.04 7.38 7.18 2z8pA1 PHE 52 HZ 0.00 0.15 -0.02 -0.04 7.32 7.41 2z8pA1 LYS 53 H 0.14 0.17 0.03 -0.55 8.42 8.21 2z8pA1 LYS 53 HA 0.08 0.08 0.59 -0.75 4.32 4.31 2z8pA1 LYS 53 HB2 0.05 0.01 0.06 -0.04 1.87 1.95 2z8pA1 LYS 53 HB3 0.09 -0.06 0.16 -0.04 1.79 1.94 2z8pA1 LYS 53 HG2 0.07 0.07 -0.22 -0.04 1.46 1.34 2z8pA1 LYS 53 HG3 0.04 0.02 -0.00 -0.04 1.46 1.48 2z8pA1 LYS 53 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2z8pA1 LYS 53 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.66 2z8pA1 LYS 53 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 2z8pA1 LYS 53 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2z8pA1 GLU 54 H 0.08 0.14 0.12 -0.55 8.60 8.39 2z8pA1 GLU 54 HA 0.11 0.23 0.48 -0.75 4.29 4.36 2z8pA1 GLU 54 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 2z8pA1 GLU 54 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.90 2z8pA1 GLU 54 HG2 0.04 0.02 -0.45 -0.04 2.34 1.91 2z8pA1 GLU 54 HG3 0.09 0.11 -0.10 -0.04 2.34 2.40 2z8pA1 ALA 55 H 0.10 0.49 0.24 -0.55 8.40 8.68 2z8pA1 ALA 55 HA 0.07 0.05 0.65 -0.75 4.34 4.36 2z8pA1 ALA 55 HB3 0.13 0.02 -0.09 -0.04 1.41 1.43 2z8pA1 LEU 56 H 0.03 0.03 0.15 -0.55 8.37 8.03 2z8pA1 LEU 56 HA 0.01 0.24 0.88 -0.75 4.35 4.73 2z8pA1 LEU 56 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 2z8pA1 LEU 56 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 2z8pA1 LEU 56 HG 0.02 0.06 -0.19 -0.04 1.64 1.48 2z8pA1 LEU 56 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2z8pA1 LEU 56 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2z8pA1 ASP 57 H 0.01 -0.00 0.06 -0.55 8.40 7.92 2z8pA1 ASP 57 HA -0.02 0.15 0.60 -0.75 4.63 4.61 2z8pA1 ASP 57 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 2z8pA1 ASP 57 HB3 -0.00 -0.03 0.23 -0.04 2.70 2.85 2z8pA1 VAL 58 H -0.04 0.56 0.00 -0.55 8.24 8.21 2z8pA1 VAL 58 HA -0.30 0.15 0.75 -0.75 4.13 3.98 2z8pA1 VAL 58 HB -0.39 0.08 -0.07 -0.04 2.12 1.69 2z8pA1 VAL 58 HG13 -0.16 -0.04 -0.50 -0.04 0.97 0.23 2z8pA1 VAL 58 HG23 0.02 0.02 -0.32 -0.04 0.95 0.63 2z8pA1 PRO 59 HA 0.02 0.05 0.55 -0.51 4.44 4.56 2z8pA1 PRO 59 HB2 0.04 -0.03 -0.09 -0.04 2.28 2.16 2z8pA1 PRO 59 HB3 -0.01 0.04 -0.05 -0.04 2.02 1.96 2z8pA1 PRO 59 HG2 0.30 0.03 -0.13 -0.04 2.03 2.19 2z8pA1 PRO 59 HG3 0.06 0.07 -0.13 -0.04 2.03 1.99 2z8pA1 PRO 59 HD2 -0.62 0.12 0.10 -0.04 3.68 3.24 2z8pA1 PRO 59 HD3 -0.23 0.14 0.04 -0.04 3.65 3.56 2z8pA1 ASP 60 H 0.08 -0.01 0.14 -0.55 8.40 8.07 2z8pA1 ASP 60 HA 0.34 0.30 0.73 -0.75 4.63 5.24 2z8pA1 ASP 60 HB2 0.17 -0.08 0.20 -0.04 2.71 2.96 2z8pA1 ASP 60 HB3 0.12 0.16 0.09 -0.04 2.70 3.03 2z8pA1 TYR 61 H 0.32 0.22 0.14 -0.55 8.29 8.42 2z8pA1 TYR 61 HA -0.58 0.15 0.26 -0.75 4.56 3.64 2z8pA1 TYR 61 HB2 0.07 0.12 0.19 -0.04 3.06 3.40 2z8pA1 TYR 61 HB3 -0.00 -0.04 0.15 -0.04 2.98 3.04 2z8pA1 TYR 61 HD2 -0.38 0.00 -0.05 -0.04 7.15 6.69 2z8pA1 TYR 61 HE2 -0.15 0.06 -0.02 -0.04 6.85 6.70 2z8pA1 SER 62 H 0.04 0.08 -0.12 -0.55 8.46 7.92 2z8pA1 SER 62 HA -0.19 0.11 0.38 -0.75 4.49 4.04 2z8pA1 SER 62 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 2z8pA1 SER 62 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.87 2z8pA1 GLY 63 H -0.04 -0.01 -0.33 -0.55 8.43 7.50 2z8pA1 GLY 63 HA2 -0.05 0.08 0.35 -0.51 4.01 3.88 2z8pA1 GLY 63 HA3 -0.03 -0.02 0.25 -0.51 4.01 3.70 2z8pA1 MET 64 H -0.18 0.47 -0.27 -0.55 8.47 7.95 2z8pA1 MET 64 HA -0.07 0.05 0.30 -0.75 4.52 4.05 2z8pA1 MET 64 HB2 -0.57 0.07 0.10 -0.04 2.15 1.70 2z8pA1 MET 64 HB3 -0.33 -0.01 -0.13 -0.04 2.03 1.52 2z8pA1 MET 64 HG2 0.07 0.03 -0.20 -0.04 2.63 2.48 2z8pA1 MET 64 HG3 -0.83 -0.02 -0.17 -0.04 2.56 1.50 2z8pA1 MET 64 HE3 0.23 0.00 -0.19 -0.04 2.10 2.10 2z8pA1 ARG 65 H -0.39 0.46 -0.20 -0.55 8.46 7.77 2z8pA1 ARG 65 HA -0.22 0.04 0.40 -0.75 4.34 3.81 2z8pA1 ARG 65 HB2 -0.27 0.12 0.11 -0.04 1.90 1.82 2z8pA1 ARG 65 HB3 -0.19 -0.04 0.08 -0.04 1.80 1.62 2z8pA1 ARG 65 HG2 -0.39 -0.04 0.05 -0.04 1.67 1.25 2z8pA1 ARG 65 HG3 -1.00 0.15 0.06 -0.04 1.67 0.83 2z8pA1 ARG 65 HD2 -0.22 -0.12 0.02 -0.04 3.22 2.86 2z8pA1 ARG 65 HD3 -0.33 -0.01 -0.03 -0.04 3.22 2.82 2z8pA1 GLN 66 H -0.12 0.32 -0.66 -0.55 8.47 7.47 2z8pA1 GLN 66 HA -0.05 0.08 0.56 -0.75 4.36 4.19 2z8pA1 GLN 66 HB2 -0.05 0.13 0.03 -0.04 2.15 2.21 2z8pA1 GLN 66 HB3 -0.03 -0.06 0.09 -0.04 2.02 1.97 2z8pA1 GLN 66 HG2 -0.08 0.43 0.05 -0.04 2.40 2.75 2z8pA1 GLN 66 HG3 -0.04 -0.11 -0.06 -0.04 2.39 2.14 2z8pA1 GLN 66 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.81 2z8pA1 GLN 66 HE22 -0.05 -0.05 -0.07 -0.04 7.69 7.48 2z8pA1 SER 67 H -0.07 0.44 -0.45 -0.55 8.46 7.83 2z8pA1 SER 67 HA -0.05 0.01 0.19 -0.75 4.49 3.89 2z8pA1 SER 67 HB2 -0.03 -0.04 -0.14 -0.04 3.95 3.70 2z8pA1 SER 67 HB3 -0.03 -0.02 -0.43 -0.04 3.93 3.41 2z8pA1 GLY 68 H 0.00 0.17 -0.36 -0.55 8.43 7.69 2z8pA1 GLY 68 HA2 0.08 0.17 0.08 -0.51 4.01 3.84 2z8pA1 GLY 68 HA3 0.08 0.05 0.28 -0.51 4.01 3.91 2z8pA1 PHE 69 H 0.20 0.13 0.18 -0.55 8.34 8.30 2z8pA1 PHE 69 HA -0.24 -0.02 0.42 -0.75 4.62 4.02 2z8pA1 PHE 69 HB2 -0.11 -0.03 0.20 -0.04 3.15 3.17 2z8pA1 PHE 69 HB3 -0.01 0.05 0.12 -0.04 3.06 3.19 2z8pA1 PHE 69 HD2 -0.31 0.02 -0.03 -0.04 7.28 6.91 2z8pA1 PHE 69 HE2 -0.10 -0.01 0.01 -0.04 7.38 7.24 2z8pA1 PHE 69 HZ -0.04 -0.02 0.01 -0.04 7.32 7.23 2z8pA1 PHE 70 H 0.22 0.24 0.01 -0.55 8.34 8.25 2z8pA1 PHE 70 HA 0.03 0.32 0.70 -0.75 4.62 4.92 2z8pA1 PHE 70 HB2 0.09 0.10 -0.05 -0.04 3.15 3.25 2z8pA1 PHE 70 HB3 0.16 -0.12 -0.07 -0.04 3.06 2.99 2z8pA1 PHE 70 HD2 0.04 0.01 -0.01 -0.04 7.28 7.28 2z8pA1 PHE 70 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.27 2z8pA1 PHE 70 HZ 0.03 -0.05 -0.11 -0.04 7.32 7.14 2z8pA1 ALA 71 H -0.52 0.52 0.39 -0.55 8.40 8.24 2z8pA1 ALA 71 HA -0.61 0.08 0.65 -0.75 4.34 3.71 2z8pA1 ALA 71 HB3 -0.17 0.02 -0.03 -0.04 1.41 1.20 2z8pA1 MET 72 H -0.25 0.26 0.20 -0.55 8.47 8.12 2z8pA1 MET 72 HA -0.05 0.34 0.92 -0.75 4.52 4.98 2z8pA1 MET 72 HB2 -0.06 -0.03 0.03 -0.04 2.15 2.05 2z8pA1 MET 72 HB3 0.04 -0.08 -0.12 -0.04 2.03 1.84 2z8pA1 MET 72 HG2 -0.21 0.01 -0.36 -0.04 2.63 2.03 2z8pA1 MET 72 HG3 0.30 -0.03 -0.10 -0.04 2.56 2.70 2z8pA1 MET 72 HE3 0.11 -0.03 -0.15 -0.04 2.10 1.98 2z8pA1 SER 73 H 0.14 0.49 0.09 -0.55 8.46 8.64 2z8pA1 SER 73 HA -0.01 0.05 0.67 -0.75 4.49 4.44 2z8pA1 SER 73 HB2 -0.15 0.03 -0.22 -0.04 3.95 3.57 2z8pA1 SER 73 HB3 -0.19 0.03 0.04 -0.04 3.93 3.77 2z8pA1 GLN 74 H 0.08 0.15 0.14 -0.55 8.47 8.29 2z8pA1 GLN 74 HA 0.15 -0.01 0.37 -0.75 4.36 4.10 2z8pA1 GLN 74 HB2 0.57 0.19 0.16 -0.04 2.15 3.02 2z8pA1 GLN 74 HB3 0.30 0.04 0.23 -0.04 2.02 2.54 2z8pA1 GLN 74 HG2 0.05 -0.08 -0.23 -0.04 2.40 2.09 2z8pA1 GLN 74 HG3 0.22 0.08 -0.08 -0.04 2.39 2.56 2z8pA1 GLN 74 HE21 0.04 -0.09 0.06 -0.04 6.97 6.95 2z8pA1 GLN 74 HE22 0.00 0.26 0.01 -0.04 7.69 7.92 2z8pA1 GLY 75 H 0.13 -0.00 -0.26 -0.55 8.43 7.76 2z8pA1 GLY 75 HA2 0.06 -0.05 0.27 -0.51 4.01 3.79 2z8pA1 GLY 75 HA3 0.03 0.17 0.49 -0.51 4.01 4.19 2z8pA1 PHE 76 H 0.45 0.47 -0.54 -0.55 8.34 8.17 2z8pA1 PHE 76 HA 0.07 0.16 0.38 -0.75 4.62 4.48 2z8pA1 PHE 76 HB2 0.38 0.12 0.09 -0.04 3.15 3.70 2z8pA1 PHE 76 HB3 0.03 -0.08 -0.19 -0.04 3.06 2.78 2z8pA1 PHE 76 HD2 0.11 -0.01 -0.19 -0.04 7.28 7.15 2z8pA1 PHE 76 HE2 0.24 0.02 -0.19 -0.04 7.38 7.41 2z8pA1 PHE 76 HZ 0.21 0.12 -0.01 -0.04 7.32 7.60 2z8pA1 GLN 77 H 0.08 0.85 0.33 -0.55 8.47 9.19 2z8pA1 GLN 77 HA 0.12 0.08 0.71 -0.75 4.36 4.52 2z8pA1 GLN 77 HB2 0.08 0.15 0.30 -0.04 2.15 2.63 2z8pA1 GLN 77 HB3 0.14 0.00 0.02 -0.04 2.02 2.14 2z8pA1 GLN 77 HG2 0.30 -0.03 0.07 -0.04 2.40 2.70 2z8pA1 GLN 77 HG3 0.11 0.00 0.09 -0.04 2.39 2.55 2z8pA1 GLN 77 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2z8pA1 GLN 77 HE22 0.06 -0.03 0.01 -0.04 7.69 7.70 2z8pA1 LEU 78 H -0.04 0.67 0.40 -0.55 8.37 8.85 2z8pA1 LEU 78 HA -0.01 0.47 1.10 -0.75 4.35 5.16 2z8pA1 LEU 78 HB2 -0.06 -0.12 -0.07 -0.04 1.64 1.35 2z8pA1 LEU 78 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 2z8pA1 LEU 78 HG 0.08 0.10 -0.23 -0.04 1.64 1.55 2z8pA1 LEU 78 HD13 0.08 -0.03 -0.19 -0.04 0.93 0.75 2z8pA1 LEU 78 HD23 0.11 0.01 -0.23 -0.04 0.89 0.74 2z8pA1 ASN 79 H 0.04 0.48 0.30 -0.55 8.53 8.80 2z8pA1 ASN 79 HA 0.04 0.23 0.28 -0.75 4.76 4.55 2z8pA1 ASN 79 HB2 0.05 0.19 0.13 -0.04 2.88 3.21 2z8pA1 ASN 79 HB3 0.07 0.04 -0.30 -0.04 2.79 2.56 2z8pA1 ASN 79 HD21 0.10 -0.05 -0.04 -0.04 7.03 7.00 2z8pA1 ASN 79 HD22 0.09 0.07 -0.10 -0.04 7.74 7.76 2z8pA1 ASN 80 H 0.07 0.64 -0.01 -0.55 8.53 8.68 2z8pA1 ASN 80 HA 0.03 0.25 0.80 -0.75 4.76 5.08 2z8pA1 ASN 80 HB2 -0.04 0.05 -0.02 -0.04 2.88 2.84 2z8pA1 ASN 80 HB3 -0.00 -0.14 0.15 -0.04 2.79 2.75 2z8pA1 ASN 80 HD21 -0.09 -0.10 0.04 -0.04 7.03 6.84 2z8pA1 ASN 80 HD22 -0.08 0.36 0.20 -0.04 7.74 8.17 2z8pA1 HIS 81 H 0.20 0.16 -0.16 -0.55 8.41 8.06 2z8pA1 HIS 81 HA 0.06 0.06 0.35 -0.75 4.63 4.34 2z8pA1 HIS 81 HB2 -0.05 0.14 -0.02 -0.04 3.26 3.29 2z8pA1 HIS 81 HB3 0.09 -0.00 -0.04 -0.04 3.20 3.20 2z8pA1 HIS 81 HD2 -0.25 0.02 -0.02 -0.04 6.97 6.68 2z8pA1 HIS 81 HE1 0.26 -0.02 0.04 -0.04 7.75 7.99 2z8pA1 GLY 82 H -0.02 0.17 -0.23 -0.55 8.43 7.81 2z8pA1 GLY 82 HA2 -0.06 0.09 0.18 -0.51 4.01 3.72 2z8pA1 GLY 82 HA3 -0.05 0.15 1.04 -0.51 4.01 4.64 2z8pA1 TYR 83 H 0.07 0.15 0.07 -0.55 8.29 8.02 2z8pA1 TYR 83 HA -0.04 -0.00 0.39 -0.75 4.56 4.16 2z8pA1 TYR 83 HB2 -0.02 -0.01 0.03 -0.04 3.06 3.02 2z8pA1 TYR 83 HB3 -0.06 -0.00 0.03 -0.04 2.98 2.90 2z8pA1 TYR 83 HD2 -0.04 -0.05 -0.29 -0.04 7.15 6.74 2z8pA1 TYR 83 HE2 -0.08 -0.02 -0.09 -0.04 6.85 6.62 2z8pA1 ASP 84 H -0.94 0.29 0.53 -0.55 8.40 7.74 2z8pA1 ASP 84 HA -0.05 0.18 0.91 -0.75 4.63 4.90 2z8pA1 ASP 84 HB2 0.19 -0.13 0.15 -0.04 2.71 2.89 2z8pA1 ASP 84 HB3 0.17 0.01 0.03 -0.04 2.70 2.87 2z8pA1 VAL 85 H -0.49 0.09 0.09 -0.55 8.24 7.38 2z8pA1 VAL 85 HA -0.27 0.24 0.64 -0.75 4.13 3.98 2z8pA1 VAL 85 HB -0.35 -0.01 0.07 -0.04 2.12 1.79 2z8pA1 VAL 85 HG13 -0.20 0.01 -0.06 -0.04 0.97 0.68 2z8pA1 VAL 85 HG23 -0.97 -0.02 -0.08 -0.04 0.95 -0.17 2z8pA1 PHE 86 H -0.17 0.10 -0.41 -0.55 8.34 7.30 2z8pA1 PHE 86 HA -0.15 0.17 1.16 -0.75 4.62 5.05 2z8pA1 PHE 86 HB2 -0.63 -0.02 -0.20 -0.04 3.15 2.27 2z8pA1 PHE 86 HB3 -0.27 0.10 -0.16 -0.04 3.06 2.69 2z8pA1 PHE 86 HD2 -0.03 0.04 -0.23 -0.04 7.28 7.01 2z8pA1 PHE 86 HE2 0.03 0.05 -0.07 -0.04 7.38 7.34 2z8pA1 PHE 86 HZ 0.03 -0.02 -0.07 -0.04 7.32 7.22 2z8pA1 ILE 87 H -0.04 0.74 0.32 -0.55 8.25 8.72 2z8pA1 ILE 87 HA -0.07 0.20 0.92 -0.75 4.18 4.48 2z8pA1 ILE 87 HB -0.05 -0.07 0.10 -0.04 1.89 1.83 2z8pA1 ILE 87 HG12 -0.12 0.05 -0.09 -0.04 1.49 1.28 2z8pA1 ILE 87 HG13 -0.09 -0.09 -0.17 -0.04 1.21 0.82 2z8pA1 ILE 87 HG23 -0.07 0.00 -0.17 -0.04 0.93 0.65 2z8pA1 ILE 87 HD13 -0.19 -0.01 -0.17 -0.04 0.88 0.47 2z8pA1 HIS 88 H 0.06 0.68 0.37 -0.55 8.41 8.99 2z8pA1 HIS 88 HA -0.08 0.18 1.07 -0.75 4.63 5.04 2z8pA1 HIS 88 HB2 0.01 -0.01 0.10 -0.04 3.26 3.32 2z8pA1 HIS 88 HB3 -0.03 0.03 0.02 -0.04 3.20 3.18 2z8pA1 HIS 88 HD2 -0.02 0.11 -0.01 -0.04 6.97 7.01 2z8pA1 HIS 88 HE1 0.06 -0.05 -0.12 -0.04 7.75 7.61 2z8pA1 ALA 89 H -0.29 0.62 0.40 -0.55 8.40 8.58 2z8pA1 ALA 89 HA -0.21 0.30 0.88 -0.75 4.34 4.56 2z8pA1 ALA 89 HB3 -1.59 -0.01 -0.08 -0.04 1.41 -0.31 2z8pA1 ARG 90 H 0.05 0.54 0.21 -0.55 8.46 8.70 2z8pA1 ARG 90 HA 0.06 0.36 1.12 -0.75 4.34 5.12 2z8pA1 ARG 90 HB2 -0.02 -0.04 -0.16 -0.04 1.90 1.64 2z8pA1 ARG 90 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 2z8pA1 ARG 90 HG2 -0.04 0.02 -0.32 -0.04 1.67 1.29 2z8pA1 ARG 90 HG3 -0.02 0.07 0.01 -0.04 1.67 1.69 2z8pA1 ARG 90 HD2 -0.07 -0.04 -0.05 -0.04 3.22 3.01 2z8pA1 ARG 90 HD3 -0.05 -0.05 -0.07 -0.04 3.22 3.02 2z8pA1 ARG 91 H -0.18 0.77 0.35 -0.55 8.46 8.85 2z8pA1 ARG 91 HA -0.26 0.28 0.92 -0.75 4.34 4.53 2z8pA1 ARG 91 HB2 -1.85 -0.00 -0.02 -0.04 1.90 -0.02 2z8pA1 ARG 91 HB3 -0.52 -0.02 0.12 -0.04 1.80 1.34 2z8pA1 ARG 91 HG2 -0.22 0.07 -0.06 -0.04 1.67 1.42 2z8pA1 ARG 91 HG3 -0.31 -0.00 0.02 -0.04 1.67 1.33 2z8pA1 ARG 91 HD2 -0.14 -0.08 -0.00 -0.04 3.22 2.96 2z8pA1 ARG 91 HD3 -0.63 0.10 -0.04 -0.04 3.22 2.60 2z8pA1 GLU 92 H -0.09 0.15 0.21 -0.55 8.60 8.31 2z8pA1 GLU 92 HA -0.05 -0.02 0.36 -0.75 4.29 3.83 2z8pA1 GLU 92 HB2 -0.03 -0.02 0.14 -0.04 2.09 2.13 2z8pA1 GLU 92 HB3 -0.04 -0.03 0.10 -0.04 1.99 1.99 2z8pA1 GLU 92 HG2 -0.03 0.16 -0.47 -0.04 2.34 1.96 2z8pA1 GLU 92 HG3 -0.03 -0.07 0.05 -0.04 2.34 2.25 2z8pA1 SER 93 H -0.03 0.03 0.17 -0.55 8.46 8.09 2z8pA1 SER 93 HA -0.02 0.16 0.56 -0.75 4.49 4.44 2z8pA1 SER 93 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.90 2z8pA1 SER 93 HB3 -0.02 0.11 0.02 -0.04 3.93 4.01 2z8pA1 PRO 94 HA -0.01 0.06 0.50 -0.51 4.44 4.48 2z8pA1 PRO 94 HB2 -0.01 -0.08 0.03 -0.04 2.28 2.17 2z8pA1 PRO 94 HB3 -0.00 0.00 0.12 -0.04 2.02 2.11 2z8pA1 PRO 94 HG2 0.01 0.05 0.08 -0.04 2.03 2.12 2z8pA1 PRO 94 HG3 0.00 0.12 0.07 -0.04 2.03 2.18 2z8pA1 PRO 94 HD2 -0.01 0.07 0.21 -0.04 3.68 3.90 2z8pA1 PRO 94 HD3 -0.01 0.26 0.27 -0.04 3.65 4.13 2z8pA1 GLN 95 H -0.01 0.13 0.19 -0.55 8.47 8.24 2z8pA1 GLN 95 HA -0.02 0.16 0.44 -0.75 4.36 4.19 2z8pA1 GLN 95 HB2 -0.01 -0.01 0.17 -0.04 2.15 2.26 2z8pA1 GLN 95 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 2z8pA1 GLN 95 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 2z8pA1 GLN 95 HG3 -0.01 0.04 0.10 -0.04 2.39 2.47 2z8pA1 GLN 95 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2z8pA1 GLN 95 HE22 -0.02 0.02 0.05 -0.04 7.69 7.71 2z8pA1 SER 96 H -0.01 -0.02 -0.22 -0.55 8.46 7.66 2z8pA1 SER 96 HA -0.02 0.08 0.51 -0.75 4.49 4.31 2z8pA1 SER 96 HB2 -0.02 -0.05 0.14 -0.04 3.95 3.98 2z8pA1 SER 96 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2z8pA1 GLN 97 H -0.03 0.26 -0.60 -0.55 8.47 7.54 2z8pA1 GLN 97 HA -0.08 0.23 0.43 -0.75 4.36 4.18 2z8pA1 GLN 97 HB2 -0.04 -0.14 0.08 -0.04 2.15 2.01 2z8pA1 GLN 97 HB3 -0.04 0.12 0.01 -0.04 2.02 2.07 2z8pA1 GLN 97 HG2 -0.06 0.22 -0.09 -0.04 2.40 2.44 2z8pA1 GLN 97 HG3 -0.11 -0.07 0.01 -0.04 2.39 2.17 2z8pA1 GLN 97 HE21 0.05 -0.02 0.01 -0.04 6.97 6.97 2z8pA1 GLN 97 HE22 -0.04 -0.00 -0.02 -0.04 7.69 7.58 2z8pA1 GLY 98 H -0.12 0.48 0.02 -0.55 8.43 8.26 2z8pA1 GLY 98 HA2 -0.07 0.16 0.56 -0.51 4.01 4.15 2z8pA1 GLY 98 HA3 -0.12 -0.13 0.28 -0.51 4.01 3.53 2z8pA1 LYS 99 H -0.07 0.07 0.14 -0.55 8.42 8.01 2z8pA1 LYS 99 HA 0.01 0.15 0.73 -0.75 4.32 4.46 2z8pA1 LYS 99 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.84 2z8pA1 LYS 99 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 2z8pA1 LYS 99 HG2 -0.01 0.06 -0.04 -0.04 1.46 1.42 2z8pA1 LYS 99 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.40 2z8pA1 LYS 99 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.62 2z8pA1 LYS 99 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 2z8pA1 LYS 99 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 2z8pA1 LYS 99 HE3 -0.02 0.04 0.00 -0.04 2.99 2.96 2z8pA1 PHE 100 H 0.16 0.14 0.16 -0.55 8.34 8.25 2z8pA1 PHE 100 HA -0.02 0.03 0.46 -0.75 4.62 4.34 2z8pA1 PHE 100 HB2 -0.02 0.08 0.13 -0.04 3.15 3.30 2z8pA1 PHE 100 HB3 -0.03 0.00 0.14 -0.04 3.06 3.14 2z8pA1 PHE 100 HD2 0.02 0.14 0.02 -0.04 7.28 7.42 2z8pA1 PHE 100 HE2 0.07 0.18 -0.02 -0.04 7.38 7.58 2z8pA1 PHE 100 HZ 0.11 0.11 -0.20 -0.04 7.32 7.30 2z8pA1 ALA 101 H -0.36 0.17 0.29 -0.55 8.40 7.96 2z8pA1 ALA 101 HA -0.27 0.26 0.95 -0.75 4.34 4.53 2z8pA1 ALA 101 HB3 -0.16 0.01 0.18 -0.04 1.41 1.41 2z8pA1 GLY 102 H -2.44 0.18 -0.11 -0.55 8.43 5.52 2z8pA1 GLY 102 HA2 -0.73 0.06 0.31 -0.51 4.01 3.14 2z8pA1 GLY 102 HA3 -0.37 0.04 0.58 -0.51 4.01 3.75 2z8pA1 ASP 103 H -0.36 0.05 -0.28 -0.55 8.40 7.26 2z8pA1 ASP 103 HA -0.17 0.12 0.62 -0.75 4.63 4.44 2z8pA1 ASP 103 HB2 -0.36 -0.00 0.05 -0.04 2.71 2.35 2z8pA1 ASP 103 HB3 -0.92 0.07 -0.03 -0.04 2.70 1.77 2z8pA1 LYS 104 H -0.28 0.44 0.44 -0.55 8.42 8.47 2z8pA1 LYS 104 HA -0.06 0.13 0.74 -0.75 4.32 4.37 2z8pA1 LYS 104 HB2 -0.26 0.11 0.10 -0.04 1.87 1.77 2z8pA1 LYS 104 HB3 0.17 -0.03 -0.14 -0.04 1.79 1.74 2z8pA1 LYS 104 HG2 -0.12 0.11 0.04 -0.04 1.46 1.45 2z8pA1 LYS 104 HG3 -0.31 -0.02 -0.22 -0.04 1.46 0.86 2z8pA1 LYS 104 HD2 -0.10 0.01 -0.14 -0.04 1.69 1.42 2z8pA1 LYS 104 HD3 0.26 -0.05 -0.12 -0.04 1.68 1.73 2z8pA1 LYS 104 HE2 0.04 -0.04 -0.17 -0.04 2.99 2.78 2z8pA1 LYS 104 HE3 -0.07 0.01 -0.18 -0.04 2.99 2.72 2z8pA1 PHE 105 H 0.04 0.59 0.41 -0.55 8.34 8.82 2z8pA1 PHE 105 HA 0.06 0.29 1.26 -0.75 4.62 5.48 2z8pA1 PHE 105 HB2 -0.03 -0.08 0.08 -0.04 3.15 3.07 2z8pA1 PHE 105 HB3 -0.02 0.09 0.16 -0.04 3.06 3.25 2z8pA1 PHE 105 HD2 0.18 0.07 -0.09 -0.04 7.28 7.40 2z8pA1 PHE 105 HE2 0.40 0.00 -0.14 -0.04 7.38 7.61 2z8pA1 PHE 105 HZ 0.30 0.00 -0.13 -0.04 7.32 7.45 2z8pA1 HIS 106 H 0.24 0.56 0.38 -0.55 8.41 9.05 2z8pA1 HIS 106 HA 0.09 0.40 1.01 -0.75 4.63 5.39 2z8pA1 HIS 106 HB2 0.11 -0.05 0.03 -0.04 3.26 3.31 2z8pA1 HIS 106 HB3 0.10 -0.07 0.08 -0.04 3.20 3.27 2z8pA1 HIS 106 HD2 0.02 0.15 -0.00 -0.04 6.97 7.09 2z8pA1 HIS 106 HE1 0.01 -0.02 -0.20 -0.04 7.75 7.50 2z8pA1 ILE 107 H 0.25 0.42 0.22 -0.55 8.25 8.59 2z8pA1 ILE 107 HA 0.02 0.26 0.72 -0.75 4.18 4.42 2z8pA1 ILE 107 HB -0.08 -0.08 0.02 -0.04 1.89 1.70 2z8pA1 ILE 107 HG12 -0.22 0.07 -0.21 -0.04 1.49 1.09 2z8pA1 ILE 107 HG13 -0.07 -0.05 -0.45 -0.04 1.21 0.60 2z8pA1 ILE 107 HG23 -0.34 -0.00 -0.25 -0.04 0.93 0.30 2z8pA1 ILE 107 HD13 -0.58 0.01 -0.16 -0.04 0.88 0.11 2z8pA1 SER 108 H 0.10 0.71 0.15 -0.55 8.46 8.87 2z8pA1 SER 108 HA 0.13 -0.01 1.01 -0.75 4.49 4.87 2z8pA1 SER 108 HB2 0.05 0.19 0.01 -0.04 3.95 4.16 2z8pA1 SER 108 HB3 0.06 0.02 -0.21 -0.04 3.93 3.75 2z8pA1 VAL 109 H 0.12 0.20 0.04 -0.55 8.24 8.05 2z8pA1 VAL 109 HA 0.17 0.21 0.80 -0.75 4.13 4.56 2z8pA1 VAL 109 HB 0.05 0.04 -0.03 -0.04 2.12 2.15 2z8pA1 VAL 109 HG13 -0.05 -0.01 -0.29 -0.04 0.97 0.57 2z8pA1 VAL 109 HG23 0.13 0.01 -0.31 -0.04 0.95 0.74 2z8pA1 LEU 110 H 0.07 0.66 0.01 -0.55 8.37 8.57 2z8pA1 LEU 110 HA 0.03 0.10 0.38 -0.75 4.35 4.11 2z8pA1 LEU 110 HB2 0.04 0.16 0.02 -0.04 1.64 1.82 2z8pA1 LEU 110 HB3 0.03 -0.13 0.10 -0.04 1.64 1.60 2z8pA1 LEU 110 HG 0.01 -0.27 -0.08 -0.04 1.64 1.26 2z8pA1 LEU 110 HD13 0.02 0.03 0.08 -0.04 0.93 1.01 2z8pA1 LEU 110 HD23 0.01 0.01 0.01 -0.04 0.89 0.89 2z8pA1 ARG 111 H 0.02 0.18 0.25 -0.55 8.46 8.35 2z8pA1 ARG 111 HA 0.00 0.21 0.37 -0.75 4.34 4.16 2z8pA1 ARG 111 HB2 0.01 0.09 0.21 -0.04 1.90 2.16 2z8pA1 ARG 111 HB3 0.00 -0.16 0.15 -0.04 1.80 1.76 2z8pA1 ARG 111 HG2 -0.01 -0.09 -0.14 -0.04 1.67 1.39 2z8pA1 ARG 111 HG3 -0.01 0.22 0.04 -0.04 1.67 1.87 2z8pA1 ARG 111 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 2z8pA1 ARG 111 HD3 -0.00 0.20 -0.01 -0.04 3.22 3.37 2z8pA1 ASP 112 H 0.00 0.07 -0.17 -0.55 8.40 7.75 2z8pA1 ASP 112 HA -0.01 0.07 0.39 -0.75 4.63 4.33 2z8pA1 ASP 112 HB2 0.00 -0.01 0.10 -0.04 2.71 2.75 2z8pA1 ASP 112 HB3 0.00 0.02 -0.01 -0.04 2.70 2.67 2z8pA1 MET 113 H -0.00 0.54 -0.47 -0.55 8.47 7.99 2z8pA1 MET 113 HA -0.01 0.15 0.85 -0.75 4.52 4.76 2z8pA1 MET 113 HB2 0.01 0.11 0.07 -0.04 2.15 2.29 2z8pA1 MET 113 HB3 -0.01 -0.06 0.17 -0.04 2.03 2.09 2z8pA1 MET 113 HG2 0.00 0.04 -0.09 -0.04 2.63 2.54 2z8pA1 MET 113 HG3 0.01 -0.07 -0.08 -0.04 2.56 2.38 2z8pA1 MET 113 HE3 0.01 0.03 0.03 -0.04 2.10 2.13 2z8pA1 VAL 114 H -0.06 0.48 -0.21 -0.55 8.24 7.91 2z8pA1 VAL 114 HA 0.01 0.02 0.34 -0.75 4.13 3.74 2z8pA1 VAL 114 HB -0.23 0.07 0.14 -0.04 2.12 2.06 2z8pA1 VAL 114 HG13 -0.56 -0.02 -0.13 -0.04 0.97 0.23 2z8pA1 VAL 114 HG23 -0.04 0.04 0.02 -0.04 0.95 0.92 2z8pA1 PRO 115 HA -0.22 0.02 0.51 -0.51 4.44 4.24 2z8pA1 PRO 115 HB2 0.07 0.02 0.00 -0.04 2.28 2.34 2z8pA1 PRO 115 HB3 0.12 -0.01 0.09 -0.04 2.02 2.18 2z8pA1 PRO 115 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2z8pA1 PRO 115 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 2z8pA1 PRO 115 HD2 -0.09 0.16 -0.07 -0.04 3.68 3.63 2z8pA1 PRO 115 HD3 -0.23 0.12 0.08 -0.04 3.65 3.58 2z8pA1 GLN 116 H -0.00 0.21 -0.26 -0.55 8.47 7.87 2z8pA1 GLN 116 HA 0.04 0.02 0.47 -0.75 4.36 4.14 2z8pA1 GLN 116 HB2 -0.01 0.11 0.08 -0.04 2.15 2.29 2z8pA1 GLN 116 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 2z8pA1 GLN 116 HG2 0.01 0.05 0.03 -0.04 2.40 2.45 2z8pA1 GLN 116 HG3 0.02 -0.09 0.01 -0.04 2.39 2.30 2z8pA1 GLN 116 HE21 0.00 0.04 -0.00 -0.04 6.97 6.96 2z8pA1 GLN 116 HE22 0.00 0.03 0.02 -0.04 7.69 7.70 2z8pA1 ALA 117 H 0.01 0.58 -0.11 -0.55 8.40 8.33 2z8pA1 ALA 117 HA -0.11 0.05 0.42 -0.75 4.34 3.95 2z8pA1 ALA 117 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2z8pA1 PHE 118 H 0.23 0.68 -0.11 -0.55 8.34 8.59 2z8pA1 PHE 118 HA 0.22 0.03 0.32 -0.75 4.62 4.44 2z8pA1 PHE 118 HB2 0.13 0.05 0.07 -0.04 3.15 3.35 2z8pA1 PHE 118 HB3 0.14 0.02 0.16 -0.04 3.06 3.34 2z8pA1 PHE 118 HD2 0.28 -0.06 -0.19 -0.04 7.28 7.27 2z8pA1 PHE 118 HE2 0.41 0.14 -0.27 -0.04 7.38 7.61 2z8pA1 PHE 118 HZ 0.70 0.04 -0.19 -0.04 7.32 7.83 2z8pA1 GLN 119 H 0.22 0.48 -0.12 -0.55 8.47 8.51 2z8pA1 GLN 119 HA 0.05 0.02 0.40 -0.75 4.36 4.09 2z8pA1 GLN 119 HB2 0.17 -0.11 0.18 -0.04 2.15 2.35 2z8pA1 GLN 119 HB3 0.05 0.14 0.16 -0.04 2.02 2.33 2z8pA1 GLN 119 HG2 0.01 0.06 -0.18 -0.04 2.40 2.25 2z8pA1 GLN 119 HG3 0.07 -0.01 0.05 -0.04 2.39 2.45 2z8pA1 GLN 119 HE21 0.04 -0.03 0.01 -0.04 6.97 6.94 2z8pA1 GLN 119 HE22 0.03 0.08 0.02 -0.04 7.69 7.78 2z8pA1 ALA 120 H -0.07 0.52 -0.21 -0.55 8.40 8.09 2z8pA1 ALA 120 HA -0.10 0.00 0.40 -0.75 4.34 3.88 2z8pA1 ALA 120 HB3 -0.15 0.03 0.07 -0.04 1.41 1.31 2z8pA1 LEU 121 H -0.29 0.51 -0.25 -0.55 8.37 7.79 2z8pA1 LEU 121 HA -0.34 0.11 0.72 -0.75 4.35 4.09 2z8pA1 LEU 121 HB2 -0.52 0.08 0.02 -0.04 1.64 1.18 2z8pA1 LEU 121 HB3 -0.55 -0.11 0.07 -0.04 1.64 1.01 2z8pA1 LEU 121 HG -0.42 0.20 -0.01 -0.04 1.64 1.38 2z8pA1 LEU 121 HD13 -0.79 -0.03 -0.11 -0.04 0.93 -0.04 2z8pA1 LEU 121 HD23 -0.44 0.00 -0.08 -0.04 0.89 0.33 2z8pA1 SER 122 H -0.34 0.46 -0.26 -0.55 8.46 7.78 2z8pA1 SER 122 HA -0.38 -0.03 0.27 -0.75 4.49 3.59 2z8pA1 SER 122 HB2 0.11 -0.04 -0.07 -0.04 3.95 3.91 2z8pA1 SER 122 HB3 -0.44 0.03 0.03 -0.04 3.93 3.50 2z8pA1 GLY 123 H -0.10 0.26 -0.22 -0.55 8.43 7.83 2z8pA1 GLY 123 HA2 0.05 0.22 0.43 -0.51 4.01 4.20 2z8pA1 GLY 123 HA3 -0.02 0.05 0.25 -0.51 4.01 3.79 2z8pA1 LEU 124 H -0.16 0.25 -0.28 -0.55 8.37 7.63 2z8pA1 LEU 124 HA 0.04 0.04 0.55 -0.75 4.35 4.22 2z8pA1 LEU 124 HB2 -0.40 0.12 0.12 -0.04 1.64 1.45 2z8pA1 LEU 124 HB3 -0.53 -0.01 -0.02 -0.04 1.64 1.03 2z8pA1 LEU 124 HG -0.16 -0.05 -0.05 -0.04 1.64 1.33 2z8pA1 LEU 124 HD13 -0.40 0.01 -0.10 -0.04 0.93 0.40 2z8pA1 LEU 124 HD23 -0.14 -0.00 -0.06 -0.04 0.89 0.65 2z8pA1 LEU 125 H -0.32 0.61 0.03 -0.55 8.37 8.14 2z8pA1 LEU 125 HA -0.29 0.02 0.24 -0.75 4.35 3.56 2z8pA1 LEU 125 HB2 -0.82 0.03 -0.02 -0.04 1.64 0.78 2z8pA1 LEU 125 HB3 -1.78 -0.01 -0.09 -0.04 1.64 -0.29 2z8pA1 LEU 125 HG -0.67 0.07 -0.04 -0.04 1.64 0.95 2z8pA1 LEU 125 HD13 -1.09 -0.02 -0.18 -0.04 0.93 -0.40 2z8pA1 LEU 125 HD23 -0.92 -0.02 -0.10 -0.04 0.89 -0.18 2z8pA1 PHE 126 H 0.03 0.45 -0.33 -0.55 8.34 7.93 2z8pA1 PHE 126 HA -0.17 0.22 0.74 -0.75 4.62 4.65 2z8pA1 PHE 126 HB2 0.03 0.12 -0.03 -0.04 3.15 3.23 2z8pA1 PHE 126 HB3 0.12 -0.10 0.00 -0.04 3.06 3.04 2z8pA1 PHE 126 HD2 0.04 0.14 -0.05 -0.04 7.28 7.37 2z8pA1 PHE 126 HE2 0.29 -0.01 -0.11 -0.04 7.38 7.51 2z8pA1 PHE 126 HZ 0.36 -0.05 -0.14 -0.04 7.32 7.46 2z8pA1 SER 127 H 0.14 0.35 -0.48 -0.55 8.46 7.92 2z8pA1 SER 127 HA 0.20 -0.03 0.45 -0.75 4.49 4.35 2z8pA1 SER 127 HB2 0.16 0.14 0.19 -0.04 3.95 4.41 2z8pA1 SER 127 HB3 0.17 0.10 0.13 -0.04 3.93 4.29 2z8pA1 GLU 128 H 0.18 0.15 0.24 -0.55 8.60 8.62 2z8pA1 GLU 128 HA 0.17 0.17 0.45 -0.75 4.29 4.33 2z8pA1 GLU 128 HB2 0.10 -0.01 0.06 -0.04 2.09 2.20 2z8pA1 GLU 128 HB3 0.12 0.01 0.15 -0.04 1.99 2.23 2z8pA1 GLU 128 HG2 0.12 0.02 0.13 -0.04 2.34 2.57 2z8pA1 GLU 128 HG3 0.13 -0.02 0.16 -0.04 2.34 2.57 2z8pA1 ASP 129 H 0.19 -0.00 -0.40 -0.55 8.40 7.64 2z8pA1 ASP 129 HA 0.14 0.18 0.70 -0.75 4.63 4.90 2z8pA1 ASP 129 HB2 0.32 -0.11 0.08 -0.04 2.71 2.96 2z8pA1 ASP 129 HB3 0.22 0.09 0.17 -0.04 2.70 3.13 2z8pA1 SER 130 H 0.13 0.48 -0.36 -0.55 8.46 8.17 2z8pA1 SER 130 HA -0.42 0.01 0.37 -0.75 4.49 3.70 2z8pA1 SER 130 HB2 -0.17 0.11 0.10 -0.04 3.95 3.95 2z8pA1 SER 130 HB3 0.06 0.23 0.02 -0.04 3.93 4.21 2z8pA1 PRO 131 HA 0.16 0.13 0.50 -0.51 4.44 4.72 2z8pA1 PRO 131 HB2 -0.25 -0.05 0.05 -0.04 2.28 1.99 2z8pA1 PRO 131 HB3 -0.11 0.01 0.02 -0.04 2.02 1.90 2z8pA1 PRO 131 HG2 -0.38 0.01 -0.05 -0.04 2.03 1.58 2z8pA1 PRO 131 HG3 -0.26 0.03 -0.13 -0.04 2.03 1.63 2z8pA1 PRO 131 HD2 -1.82 0.06 0.18 -0.04 3.68 2.06 2z8pA1 PRO 131 HD3 -0.31 0.21 0.14 -0.04 3.65 3.64 2z8pA1 VAL 132 H -0.29 0.12 -0.32 -0.55 8.24 7.20 2z8pA1 VAL 132 HA 0.21 0.13 0.82 -0.75 4.13 4.53 2z8pA1 VAL 132 HB 0.02 0.05 0.06 -0.04 2.12 2.20 2z8pA1 VAL 132 HG13 0.34 0.03 -0.13 -0.04 0.97 1.18 2z8pA1 VAL 132 HG23 0.01 -0.02 -0.12 -0.04 0.95 0.78 2z8pA1 ASP 133 H 0.22 0.17 0.18 -0.55 8.40 8.42 2z8pA1 ASP 133 HA 0.14 0.19 0.53 -0.75 4.63 4.74 2z8pA1 ASP 133 HB2 0.10 -0.07 0.08 -0.04 2.71 2.77 2z8pA1 ASP 133 HB3 0.00 0.14 0.06 -0.04 2.70 2.85 2z8pA1 LYS 134 H 0.33 0.16 -0.00 -0.55 8.42 8.35 2z8pA1 LYS 134 HA 0.17 0.41 1.17 -0.75 4.32 5.32 2z8pA1 LYS 134 HB2 0.05 0.01 -0.12 -0.04 1.87 1.77 2z8pA1 LYS 134 HB3 0.15 -0.10 0.10 -0.04 1.79 1.90 2z8pA1 LYS 134 HG2 0.15 0.02 -0.16 -0.04 1.46 1.43 2z8pA1 LYS 134 HG3 -0.02 0.07 0.06 -0.04 1.46 1.53 2z8pA1 LYS 134 HD2 -0.39 -0.06 -0.06 -0.04 1.69 1.15 2z8pA1 LYS 134 HD3 -0.74 -0.04 -0.09 -0.04 1.68 0.77 2z8pA1 LYS 134 HE2 -0.17 0.03 -0.06 -0.04 2.99 2.75 2z8pA1 LYS 134 HE3 -0.15 0.02 -0.05 -0.04 2.99 2.77 2z8pA1 TRP 135 H -0.09 0.70 0.41 -0.55 7.97 8.44 2z8pA1 TRP 135 HA 0.20 0.12 0.74 -0.75 4.62 4.92 2z8pA1 TRP 135 HB2 0.07 0.00 0.17 -0.04 3.23 3.44 2z8pA1 TRP 135 HB3 0.09 -0.02 0.07 -0.04 3.23 3.33 2z8pA1 TRP 135 HD1 0.10 0.02 -0.39 -0.04 7.22 6.92 2z8pA1 TRP 135 HE1 -1.18 0.28 -0.11 -0.04 10.20 9.15 2z8pA1 TRP 135 HE3 0.10 0.00 -0.36 -0.04 7.59 7.28 2z8pA1 TRP 135 HZ2 -1.96 0.04 -0.25 -0.04 7.44 5.23 2z8pA1 TRP 135 HZ3 0.30 -0.05 -0.20 -0.04 7.13 7.15 2z8pA1 TRP 135 HH2 0.14 -0.03 -0.18 -0.04 7.19 7.08 2z8pA1 ALA 136 H 0.40 0.51 0.41 -0.55 8.40 9.18 2z8pA1 ALA 136 HA 0.05 0.25 0.90 -0.75 4.34 4.79 2z8pA1 ALA 136 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.21 2z8pA1 VAL 137 H 0.08 0.57 0.34 -0.55 8.24 8.69 2z8pA1 VAL 137 HA -0.05 0.41 1.19 -0.75 4.13 4.92 2z8pA1 VAL 137 HB 0.18 -0.04 -0.07 -0.04 2.12 2.14 2z8pA1 VAL 137 HG13 0.14 -0.00 -0.03 -0.04 0.97 1.03 2z8pA1 VAL 137 HG23 -0.49 0.05 0.00 -0.04 0.95 0.47 2z8pA1 THR 138 H -0.01 0.63 0.34 -0.55 8.28 8.69 2z8pA1 THR 138 HA 0.11 0.01 0.44 -0.75 4.39 4.20 2z8pA1 THR 138 HB -0.03 -0.06 0.16 -0.04 4.32 4.35 2z8pA1 THR 138 HG23 -0.10 -0.03 -0.28 -0.04 1.22 0.77 2z8pA1 ASP 139 H -0.13 0.78 0.40 -0.55 8.40 8.90 2z8pA1 ASP 139 HA 0.03 0.09 0.75 -0.75 4.63 4.74 2z8pA1 ASP 139 HB2 -0.10 0.06 0.02 -0.04 2.71 2.65 2z8pA1 ASP 139 HB3 -0.12 0.07 0.21 -0.04 2.70 2.82 2z8pA1 MET 140 H 0.20 0.26 0.03 -0.55 8.47 8.41 2z8pA1 MET 140 HA -0.01 0.10 0.29 -0.75 4.52 4.14 2z8pA1 MET 140 HB2 0.08 -0.04 0.03 -0.04 2.15 2.19 2z8pA1 MET 140 HB3 0.00 0.03 0.10 -0.04 2.03 2.12 2z8pA1 MET 140 HG2 0.01 0.04 0.06 -0.04 2.63 2.70 2z8pA1 MET 140 HG3 -0.10 0.01 0.06 -0.04 2.56 2.49 2z8pA1 MET 140 HE3 -0.03 0.06 0.11 -0.04 2.10 2.20 2z8pA1 GLU 141 H 0.00 0.03 -0.51 -0.55 8.60 7.57 2z8pA1 GLU 141 HA -0.01 0.18 0.70 -0.75 4.29 4.41 2z8pA1 GLU 141 HB2 -0.03 -0.01 0.01 -0.04 2.09 2.01 2z8pA1 GLU 141 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 2z8pA1 GLU 141 HG2 0.02 -0.07 -0.10 -0.04 2.34 2.15 2z8pA1 GLU 141 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 2z8pA1 LYS 142 H -0.06 0.55 -0.14 -0.55 8.42 8.21 2z8pA1 LYS 142 HA -0.06 0.16 0.82 -0.75 4.32 4.49 2z8pA1 LYS 142 HB2 -0.13 0.16 0.16 -0.04 1.87 2.02 2z8pA1 LYS 142 HB3 -0.12 -0.06 0.09 -0.04 1.79 1.65 2z8pA1 LYS 142 HG2 -0.06 0.01 -0.03 -0.04 1.46 1.33 2z8pA1 LYS 142 HG3 -0.07 -0.10 -0.21 -0.04 1.46 1.05 2z8pA1 LYS 142 HD2 -0.10 -0.02 -0.06 -0.04 1.69 1.47 2z8pA1 LYS 142 HD3 -0.12 0.05 -0.02 -0.04 1.68 1.54 2z8pA1 LYS 142 HE2 -0.05 -0.04 -0.07 -0.04 2.99 2.79 2z8pA1 LYS 142 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.82 2z8pA1 VAL 143 H -0.06 0.22 -0.15 -0.55 8.24 7.70 2z8pA1 VAL 143 HA -0.07 0.20 1.06 -0.75 4.13 4.56 2z8pA1 VAL 143 HB -0.06 -0.04 -0.01 -0.04 2.12 1.96 2z8pA1 VAL 143 HG13 -0.17 -0.00 -0.15 -0.04 0.97 0.61 2z8pA1 VAL 143 HG23 -0.06 0.03 -0.16 -0.04 0.95 0.72 2z8pA1 VAL 144 H -0.04 0.08 0.12 -0.55 8.24 7.84 2z8pA1 VAL 144 HA -0.02 0.13 0.48 -0.75 4.13 3.97 2z8pA1 VAL 144 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 2z8pA1 VAL 144 HG13 -0.02 0.03 0.04 -0.04 0.97 0.98 2z8pA1 VAL 144 HG23 -0.02 -0.05 -0.09 -0.04 0.95 0.76 2z8pA1 GLN 145 H -0.01 0.15 0.16 -0.55 8.47 8.22 2z8pA1 GLN 145 HA -0.01 0.17 0.32 -0.75 4.36 4.09 2z8pA1 GLN 145 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.15 2z8pA1 GLN 145 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 2z8pA1 GLN 145 HG2 -0.00 0.02 0.05 -0.04 2.40 2.42 2z8pA1 GLN 145 HG3 -0.01 0.11 0.09 -0.04 2.39 2.54 2z8pA1 GLN 145 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 2z8pA1 GLN 145 HE22 -0.00 0.02 0.03 -0.04 7.69 7.69 2z8pA1 GLN 146 H -0.01 0.04 -0.18 -0.55 8.47 7.78 2z8pA1 GLN 146 HA 0.00 0.18 0.54 -0.75 4.36 4.32 2z8pA1 GLN 146 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.12 2z8pA1 GLN 146 HB3 -0.00 0.00 0.03 -0.04 2.02 2.02 2z8pA1 GLN 146 HG2 0.00 -0.00 0.02 -0.04 2.40 2.37 2z8pA1 GLN 146 HG3 0.00 0.01 0.06 -0.04 2.39 2.42 2z8pA1 GLN 146 HE21 0.00 0.03 -0.10 -0.04 6.97 6.87 2z8pA1 GLN 146 HE22 -0.00 -0.06 -0.08 -0.04 7.69 7.50 2z8pA1 ALA 147 H -0.01 0.41 -0.58 -0.55 8.40 7.67 2z8pA1 ALA 147 HA -0.00 0.04 0.36 -0.75 4.34 3.99 2z8pA1 ALA 147 HB3 -0.02 -0.00 0.03 -0.04 1.41 1.38 2z8pA1 ARG 148 H 0.01 0.13 0.17 -0.55 8.46 8.21 2z8pA1 ARG 148 HA 0.01 0.11 0.40 -0.75 4.34 4.11 2z8pA1 ARG 148 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 2z8pA1 ARG 148 HB3 0.02 -0.05 0.15 -0.04 1.80 1.88 2z8pA1 ARG 148 HG2 -0.01 0.08 -0.31 -0.04 1.67 1.40 2z8pA1 ARG 148 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.58 2z8pA1 ARG 148 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 2z8pA1 ARG 148 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2z8pA1 VAL 149 H 0.03 0.01 -0.20 -0.55 8.24 7.53 2z8pA1 VAL 149 HA 0.04 0.38 0.59 -0.75 4.13 4.38 2z8pA1 VAL 149 HB 0.22 0.09 0.12 -0.04 2.12 2.51 2z8pA1 VAL 149 HG13 0.19 -0.01 -0.05 -0.04 0.97 1.06 2z8pA1 VAL 149 HG23 -0.00 -0.04 -0.11 -0.04 0.95 0.76 2z8pA1 SER 150 H 0.01 0.28 -0.67 -0.55 8.46 7.53 2z8pA1 SER 150 HA -0.01 0.14 0.83 -0.75 4.49 4.70 2z8pA1 SER 150 HB2 -0.02 -0.09 -0.09 -0.04 3.95 3.71 2z8pA1 SER 150 HB3 -0.01 0.06 0.04 -0.04 3.93 3.97 2z8pA1 LEU 151 H 0.01 0.52 0.11 -0.55 8.37 8.46 2z8pA1 LEU 151 HA 0.01 -0.02 0.58 -0.75 4.35 4.17 2z8pA1 LEU 151 HB2 0.01 0.07 0.04 -0.04 1.64 1.71 2z8pA1 LEU 151 HB3 0.01 -0.10 0.09 -0.04 1.64 1.60 2z8pA1 LEU 151 HG 0.00 0.12 -0.06 -0.04 1.64 1.66 2z8pA1 LEU 151 HD13 0.01 -0.03 -0.02 -0.04 0.93 0.84 2z8pA1 LEU 151 HD23 0.01 -0.04 0.02 -0.04 0.89 0.84 2z8pA1 GLY 152 H 0.02 0.36 -0.23 -0.55 8.43 8.04 2z8pA1 GLY 152 HA2 0.05 -0.00 0.34 -0.51 4.01 3.89 2z8pA1 GLY 152 HA3 0.03 0.32 0.35 -0.51 4.01 4.20 2z8pA1 ALA 153 H 0.07 0.09 0.01 -0.55 8.40 8.01 2z8pA1 ALA 153 HA 0.12 0.00 0.23 -0.75 4.34 3.94 2z8pA1 ALA 153 HB3 -0.20 0.03 -0.02 -0.04 1.41 1.18 2z8pA1 GLN 154 H 0.17 0.10 -0.16 -0.55 8.47 8.03 2z8pA1 GLN 154 HA 0.06 0.23 0.62 -0.75 4.36 4.52 2z8pA1 GLN 154 HB2 0.06 -0.06 0.00 -0.04 2.15 2.11 2z8pA1 GLN 154 HB3 -0.15 -0.08 0.16 -0.04 2.02 1.91 2z8pA1 GLN 154 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.32 2z8pA1 GLN 154 HG3 0.03 0.30 -0.33 -0.04 2.39 2.35 2z8pA1 GLN 154 HE21 0.05 0.51 -0.23 -0.04 6.97 7.26 2z8pA1 GLN 154 HE22 0.02 0.35 -0.12 -0.04 7.69 7.90 2z8pA1 PHE 155 H 0.36 0.19 -0.07 -0.55 8.34 8.26 2z8pA1 PHE 155 HA 0.14 0.38 1.15 -0.75 4.62 5.54 2z8pA1 PHE 155 HB2 -0.00 -0.16 0.01 -0.04 3.15 2.96 2z8pA1 PHE 155 HB3 -0.00 0.06 -0.06 -0.04 3.06 3.02 2z8pA1 PHE 155 HD2 -0.03 0.03 -0.14 -0.04 7.28 7.10 2z8pA1 PHE 155 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.21 2z8pA1 PHE 155 HZ 0.03 -0.04 -0.19 -0.04 7.32 7.08 2z8pA1 THR 156 H 0.19 0.63 0.34 -0.55 8.28 8.90 2z8pA1 THR 156 HA -0.00 0.33 1.05 -0.75 4.39 5.01 2z8pA1 THR 156 HB -0.14 -0.08 0.07 -0.04 4.32 4.13 2z8pA1 THR 156 HG23 -0.60 -0.00 -0.14 -0.04 1.22 0.43 2z8pA1 LEU 157 H -0.09 0.70 0.27 -0.55 8.37 8.71 2z8pA1 LEU 157 HA 0.14 0.21 1.02 -0.75 4.35 4.96 2z8pA1 LEU 157 HB2 0.20 -0.09 0.13 -0.04 1.64 1.83 2z8pA1 LEU 157 HB3 0.21 0.06 -0.04 -0.04 1.64 1.82 2z8pA1 LEU 157 HG 0.01 0.07 -0.08 -0.04 1.64 1.60 2z8pA1 LEU 157 HD13 0.03 0.03 -0.41 -0.04 0.93 0.54 2z8pA1 LEU 157 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.58 2z8pA1 TYR 158 H 0.25 0.71 0.33 -0.55 8.29 9.03 2z8pA1 TYR 158 HA 0.14 0.11 0.96 -0.75 4.56 5.02 2z8pA1 TYR 158 HB2 0.01 0.01 0.11 -0.04 3.06 3.16 2z8pA1 TYR 158 HB3 -0.19 -0.01 0.01 -0.04 2.98 2.75 2z8pA1 TYR 158 HD2 -0.06 0.08 -0.25 -0.04 7.15 6.89 2z8pA1 TYR 158 HE2 -0.02 -0.01 -0.18 -0.04 6.85 6.60 2z8pA1 ILE 159 H 0.38 0.61 0.36 -0.55 8.25 9.05 2z8pA1 ILE 159 HA 0.39 0.21 0.98 -0.75 4.18 5.01 2z8pA1 ILE 159 HB 0.15 -0.04 -0.02 -0.04 1.89 1.93 2z8pA1 ILE 159 HG12 0.30 0.03 -0.24 -0.04 1.49 1.53 2z8pA1 ILE 159 HG13 0.55 -0.03 -0.17 -0.04 1.21 1.52 2z8pA1 ILE 159 HG23 0.63 -0.01 -0.14 -0.04 0.93 1.38 2z8pA1 ILE 159 HD13 0.39 0.06 -0.29 -0.04 0.88 1.00 2z8pA1 LYS 160 H 0.35 0.33 0.15 -0.55 8.42 8.70 2z8pA1 LYS 160 HA 0.19 0.02 0.58 -0.75 4.32 4.36 2z8pA1 LYS 160 HB2 0.06 0.15 -0.25 -0.04 1.87 1.79 2z8pA1 LYS 160 HB3 0.32 -0.08 -0.03 -0.04 1.79 1.95 2z8pA1 LYS 160 HG2 0.16 -0.08 -0.07 -0.04 1.46 1.44 2z8pA1 LYS 160 HG3 0.03 0.11 -0.15 -0.04 1.46 1.41 2z8pA1 LYS 160 HD2 0.12 -0.11 -0.08 -0.04 1.69 1.58 2z8pA1 LYS 160 HD3 0.06 -0.00 -0.08 -0.04 1.68 1.62 2z8pA1 LYS 160 HE2 0.01 0.17 -0.05 -0.04 2.99 3.07 2z8pA1 LYS 160 HE3 0.04 -0.11 0.05 -0.04 2.99 2.93 2z8pA1 PRO 161 HA -0.55 -0.08 0.36 -0.51 4.44 3.66 2z8pA1 PRO 161 HB2 -0.37 -0.03 -0.57 -0.04 2.28 1.27 2z8pA1 PRO 161 HB3 -0.97 -0.02 -0.24 -0.04 2.02 0.75 2z8pA1 PRO 161 HG2 -0.20 -0.10 -0.08 -0.04 2.03 1.61 2z8pA1 PRO 161 HG3 -0.28 0.16 0.07 -0.04 2.03 1.94 2z8pA1 PRO 161 HD2 -0.08 0.13 -0.11 -0.04 3.68 3.58 2z8pA1 PRO 161 HD3 -0.31 -0.01 0.10 -0.04 3.65 3.39 2z8pA1 ASP 162 H -0.35 -0.02 0.24 -0.55 8.40 7.72 2z8pA1 ASP 162 HA -0.30 0.19 0.56 -0.75 4.63 4.32 2z8pA1 ASP 162 HB2 -0.21 0.05 0.10 -0.04 2.71 2.61 2z8pA1 ASP 162 HB3 -1.15 0.10 0.15 -0.04 2.70 1.76 2z8pA1 GLN 163 H -0.15 0.29 0.03 -0.55 8.47 8.10 2z8pA1 GLN 163 HA -0.06 0.23 0.72 -0.75 4.36 4.50 2z8pA1 GLN 163 HB2 -0.10 -0.02 0.07 -0.04 2.15 2.06 2z8pA1 GLN 163 HB3 -0.06 -0.06 0.05 -0.04 2.02 1.91 2z8pA1 GLN 163 HG2 -0.02 -0.11 -0.05 -0.04 2.40 2.18 2z8pA1 GLN 163 HG3 -0.02 -0.00 -0.11 -0.04 2.39 2.22 2z8pA1 GLN 163 HE21 0.02 0.07 -0.06 -0.04 6.97 6.96 2z8pA1 GLN 163 HE22 0.02 -0.15 -0.12 -0.04 7.69 7.40 2z8pA1 GLU 164 H -0.05 0.11 0.19 -0.55 8.60 8.31 2z8pA1 GLU 164 HA -0.05 0.29 0.12 -0.75 4.29 3.90 2z8pA1 GLU 164 HB2 -0.03 0.06 0.16 -0.04 2.09 2.23 2z8pA1 GLU 164 HB3 -0.03 -0.12 0.10 -0.04 1.99 1.89 2z8pA1 GLU 164 HG2 -0.03 -0.06 -0.17 -0.04 2.34 2.04 2z8pA1 GLU 164 HG3 -0.03 0.10 0.03 -0.04 2.34 2.40 2z8pA1 ASN 165 H -0.06 0.02 -0.28 -0.55 8.53 7.66 2z8pA1 ASN 165 HA -0.05 0.20 0.53 -0.75 4.76 4.68 2z8pA1 ASN 165 HB2 -0.05 0.04 0.11 -0.04 2.88 2.94 2z8pA1 ASN 165 HB3 -0.04 0.02 0.04 -0.04 2.79 2.77 2z8pA1 ASN 165 HD21 -0.07 -0.01 -0.05 -0.04 7.03 6.86 2z8pA1 ASN 165 HD22 -0.04 0.05 -0.02 -0.04 7.74 7.69 2z8pA1 SER 166 H -0.10 0.56 -0.70 -0.55 8.46 7.67 2z8pA1 SER 166 HA -0.15 0.09 0.27 -0.75 4.49 3.94 2z8pA1 SER 166 HB2 -0.08 0.20 -0.02 -0.04 3.95 4.01 2z8pA1 SER 166 HB3 -0.12 -0.05 0.27 -0.04 3.93 3.98 2z8pA1 GLN 167 H -0.16 0.03 -0.31 -0.55 8.47 7.47 2z8pA1 GLN 167 HA -0.20 0.17 0.86 -0.75 4.36 4.44 2z8pA1 GLN 167 HB2 -0.30 -0.08 -0.10 -0.04 2.15 1.63 2z8pA1 GLN 167 HB3 -0.90 0.07 0.01 -0.04 2.02 1.16 2z8pA1 GLN 167 HG2 -0.22 0.06 -0.17 -0.04 2.40 2.03 2z8pA1 GLN 167 HG3 -0.18 0.03 -0.30 -0.04 2.39 1.90 2z8pA1 GLN 167 HE21 0.06 0.01 -0.03 -0.04 6.97 6.97 2z8pA1 GLN 167 HE22 -0.01 0.03 -0.06 -0.04 7.69 7.61 2z8pA1 TYR 168 H 0.15 0.21 0.14 -0.55 8.29 8.24 2z8pA1 TYR 168 HA 0.07 -0.07 0.75 -0.75 4.56 4.56 2z8pA1 TYR 168 HB2 0.27 0.02 0.08 -0.04 3.06 3.39 2z8pA1 TYR 168 HB3 0.32 0.09 -0.06 -0.04 2.98 3.29 2z8pA1 TYR 168 HD2 0.32 -0.01 -0.00 -0.04 7.15 7.42 2z8pA1 TYR 168 HE2 0.24 0.04 -0.27 -0.04 6.85 6.83 2z8pA1 SER 169 H 0.28 0.07 0.20 -0.55 8.46 8.46 2z8pA1 SER 169 HA 0.18 0.24 0.74 -0.75 4.49 4.89 2z8pA1 SER 169 HB2 0.13 0.04 0.13 -0.04 3.95 4.20 2z8pA1 SER 169 HB3 0.11 0.10 0.06 -0.04 3.93 4.16 2z8pA1 ALA 170 H 0.14 0.22 0.15 -0.55 8.40 8.37 2z8pA1 ALA 170 HA 0.13 0.12 0.42 -0.75 4.34 4.25 2z8pA1 ALA 170 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 2z8pA1 SER 171 H 0.13 0.05 -0.13 -0.55 8.46 7.96 2z8pA1 SER 171 HA 0.11 0.17 0.33 -0.75 4.49 4.35 2z8pA1 SER 171 HB2 0.14 -0.10 0.06 -0.04 3.95 4.01 2z8pA1 SER 171 HB3 0.12 0.10 -0.02 -0.04 3.93 4.09 2z8pA1 PHE 172 H 0.32 -0.02 -0.27 -0.55 8.34 7.82 2z8pA1 PHE 172 HA 0.13 0.14 0.45 -0.75 4.62 4.59 2z8pA1 PHE 172 HB2 0.14 0.00 0.13 -0.04 3.15 3.38 2z8pA1 PHE 172 HB3 0.21 -0.07 0.16 -0.04 3.06 3.32 2z8pA1 PHE 172 HD2 0.25 -0.02 -0.04 -0.04 7.28 7.43 2z8pA1 PHE 172 HE2 0.28 0.06 0.01 -0.04 7.38 7.69 2z8pA1 PHE 172 HZ 0.22 0.06 0.08 -0.04 7.32 7.63 2z8pA1 LEU 173 H 0.24 0.45 -0.15 -0.55 8.37 8.36 2z8pA1 LEU 173 HA -0.03 0.01 0.39 -0.75 4.35 3.97 2z8pA1 LEU 173 HB2 0.09 0.08 0.11 -0.04 1.64 1.88 2z8pA1 LEU 173 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 2z8pA1 LEU 173 HG 0.28 0.01 -0.05 -0.04 1.64 1.84 2z8pA1 LEU 173 HD13 0.12 -0.01 -0.13 -0.04 0.93 0.87 2z8pA1 LEU 173 HD23 -0.22 -0.01 -0.06 -0.04 0.89 0.56 2z8pA1 HIS 174 H 0.14 0.58 -0.13 -0.55 8.41 8.46 2z8pA1 HIS 174 HA -0.05 0.06 0.39 -0.75 4.63 4.28 2z8pA1 HIS 174 HB2 -0.03 -0.02 0.14 -0.04 3.26 3.32 2z8pA1 HIS 174 HB3 -0.01 0.08 0.16 -0.04 3.20 3.39 2z8pA1 HIS 174 HD2 -0.03 -0.05 -0.09 -0.04 6.97 6.75 2z8pA1 HIS 174 HE1 -0.06 -0.00 -0.16 -0.04 7.75 7.48 2z8pA1 LYS 175 H 0.01 0.46 -0.16 -0.55 8.42 8.18 2z8pA1 LYS 175 HA -0.10 0.01 0.43 -0.75 4.32 3.91 2z8pA1 LYS 175 HB2 0.04 0.05 0.14 -0.04 1.87 2.06 2z8pA1 LYS 175 HB3 -0.12 0.04 0.18 -0.04 1.79 1.86 2z8pA1 LYS 175 HG2 0.15 -0.03 -0.16 -0.04 1.46 1.37 2z8pA1 LYS 175 HG3 0.14 -0.05 0.04 -0.04 1.46 1.55 2z8pA1 LYS 175 HD2 0.10 -0.06 -0.01 -0.04 1.69 1.68 2z8pA1 LYS 175 HD3 0.11 -0.04 -0.03 -0.04 1.68 1.68 2z8pA1 LYS 175 HE2 0.24 0.17 0.00 -0.04 2.99 3.36 2z8pA1 LYS 175 HE3 0.15 -0.10 0.02 -0.04 2.99 3.02 2z8pA1 THR 176 H -0.28 0.62 -0.13 -0.55 8.28 7.94 2z8pA1 THR 176 HA -0.13 0.01 0.45 -0.75 4.39 3.96 2z8pA1 THR 176 HB -0.14 0.08 0.14 -0.04 4.32 4.35 2z8pA1 THR 176 HG23 0.23 -0.02 -0.14 -0.04 1.22 1.24 2z8pA1 ARG 177 H -0.10 0.68 -0.06 -0.55 8.46 8.43 2z8pA1 ARG 177 HA -0.08 -0.01 0.44 -0.75 4.34 3.94 2z8pA1 ARG 177 HB2 -0.07 0.00 0.11 -0.04 1.90 1.91 2z8pA1 ARG 177 HB3 -0.08 0.08 0.16 -0.04 1.80 1.92 2z8pA1 ARG 177 HG2 -0.03 -0.05 -0.21 -0.04 1.67 1.34 2z8pA1 ARG 177 HG3 0.03 -0.00 0.08 -0.04 1.67 1.73 2z8pA1 ARG 177 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 2z8pA1 ARG 177 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.08 2z8pA1 GLN 178 H -0.16 0.69 -0.13 -0.55 8.47 8.33 2z8pA1 GLN 178 HA -0.08 0.01 0.43 -0.75 4.36 3.96 2z8pA1 GLN 178 HB2 0.00 0.13 0.18 -0.04 2.15 2.42 2z8pA1 GLN 178 HB3 0.05 -0.08 0.00 -0.04 2.02 1.96 2z8pA1 GLN 178 HG2 -0.52 0.12 0.09 -0.04 2.40 2.05 2z8pA1 GLN 178 HG3 -0.77 -0.04 0.00 -0.04 2.39 1.54 2z8pA1 GLN 178 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 2z8pA1 GLN 178 HE22 -0.08 0.04 -0.02 -0.04 7.69 7.58 2z8pA1 PHE 179 H 0.10 0.60 -0.23 -0.55 8.34 8.26 2z8pA1 PHE 179 HA -0.58 -0.01 0.39 -0.75 4.62 3.67 2z8pA1 PHE 179 HB2 -0.40 0.14 0.14 -0.04 3.15 2.99 2z8pA1 PHE 179 HB3 -0.31 0.11 0.19 -0.04 3.06 3.00 2z8pA1 PHE 179 HD2 -1.14 0.01 -0.08 -0.04 7.28 6.03 2z8pA1 PHE 179 HE2 -0.40 0.01 -0.08 -0.04 7.38 6.87 2z8pA1 PHE 179 HZ -0.37 0.07 -0.42 -0.04 7.32 6.56 2z8pA1 ILE 180 H -0.21 0.67 -0.03 -0.55 8.25 8.14 2z8pA1 ILE 180 HA -0.60 -0.03 0.40 -0.75 4.18 3.20 2z8pA1 ILE 180 HB -0.46 0.18 0.18 -0.04 1.89 1.74 2z8pA1 ILE 180 HG12 -1.79 -0.01 -0.03 -0.04 1.49 -0.38 2z8pA1 ILE 180 HG13 -1.00 -0.07 0.01 -0.04 1.21 0.11 2z8pA1 ILE 180 HG23 -0.97 -0.01 -0.14 -0.04 0.93 -0.23 2z8pA1 ILE 180 HD13 -0.25 0.04 -0.06 -0.04 0.88 0.57 2z8pA1 GLU 181 H -0.24 0.64 -0.20 -0.55 8.60 8.25 2z8pA1 GLU 181 HA -0.24 -0.03 0.53 -0.75 4.29 3.80 2z8pA1 GLU 181 HB2 -0.10 0.13 0.15 -0.04 2.09 2.24 2z8pA1 GLU 181 HB3 -0.06 -0.08 0.09 -0.04 1.99 1.90 2z8pA1 GLU 181 HG2 0.03 -0.08 0.04 -0.04 2.34 2.29 2z8pA1 GLU 181 HG3 -0.09 0.20 0.12 -0.04 2.34 2.54 2z8pA1 CYS 182 H -0.28 0.50 -0.24 -0.55 8.50 7.93 2z8pA1 CYS 182 HA -0.16 0.00 0.49 -0.75 4.58 4.16 2z8pA1 CYS 182 HB2 -0.47 0.20 0.20 -0.04 2.97 2.86 2z8pA1 CYS 182 HB3 -0.27 -0.09 -0.01 -0.04 2.97 2.56 2z8pA1 LEU 183 H -0.57 0.53 -0.11 -0.55 8.37 7.67 2z8pA1 LEU 183 HA -0.50 0.01 0.45 -0.75 4.35 3.56 2z8pA1 LEU 183 HB2 -0.55 0.15 0.17 -0.04 1.64 1.36 2z8pA1 LEU 183 HB3 -0.55 -0.08 -0.01 -0.04 1.64 0.96 2z8pA1 LEU 183 HG -1.08 0.31 0.03 -0.04 1.64 0.86 2z8pA1 LEU 183 HD13 -0.56 -0.02 -0.08 -0.04 0.93 0.22 2z8pA1 LEU 183 HD23 -0.81 -0.02 -0.04 -0.04 0.89 -0.02 2z8pA1 GLU 184 H -0.36 0.57 -0.12 -0.55 8.60 8.15 2z8pA1 GLU 184 HA -0.13 -0.07 0.42 -0.75 4.29 3.76 2z8pA1 GLU 184 HB2 -0.19 0.19 0.27 -0.04 2.09 2.31 2z8pA1 GLU 184 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 2z8pA1 GLU 184 HG2 -0.41 0.04 0.12 -0.04 2.34 2.06 2z8pA1 GLU 184 HG3 -0.35 0.09 0.10 -0.04 2.34 2.13 2z8pA1 SER 185 H -0.15 0.61 -0.06 -0.55 8.46 8.31 2z8pA1 SER 185 HA -0.04 0.00 0.45 -0.75 4.49 4.14 2z8pA1 SER 185 HB2 -0.06 -0.06 0.06 -0.04 3.95 3.86 2z8pA1 SER 185 HB3 -0.06 0.02 0.14 -0.04 3.93 3.99 2z8pA1 ARG 186 H -0.21 0.60 -0.20 -0.55 8.46 8.09 2z8pA1 ARG 186 HA -0.13 0.01 0.44 -0.75 4.34 3.90 2z8pA1 ARG 186 HB2 -0.21 0.05 0.12 -0.04 1.90 1.82 2z8pA1 ARG 186 HB3 -0.29 0.07 0.12 -0.04 1.80 1.66 2z8pA1 ARG 186 HG2 -0.22 0.13 -0.07 -0.04 1.67 1.47 2z8pA1 ARG 186 HG3 -0.20 -0.08 -0.25 -0.04 1.67 1.10 2z8pA1 ARG 186 HD2 -0.11 0.02 0.04 -0.04 3.22 3.13 2z8pA1 ARG 186 HD3 -0.11 -0.06 0.08 -0.04 3.22 3.09 2z8pA1 LEU 187 H -0.32 0.55 -0.14 -0.55 8.37 7.91 2z8pA1 LEU 187 HA -0.32 0.01 0.41 -0.75 4.35 3.69 2z8pA1 LEU 187 HB2 -0.90 0.11 0.13 -0.04 1.64 0.93 2z8pA1 LEU 187 HB3 -1.23 -0.05 -0.05 -0.04 1.64 0.27 2z8pA1 LEU 187 HG -0.52 0.17 0.03 -0.04 1.64 1.28 2z8pA1 LEU 187 HD13 -0.74 -0.03 -0.13 -0.04 0.93 -0.01 2z8pA1 LEU 187 HD23 -0.42 -0.01 -0.04 -0.04 0.89 0.38 2z8pA1 SER 188 H -0.08 0.56 -0.09 -0.55 8.46 8.30 2z8pA1 SER 188 HA 0.14 0.05 0.44 -0.75 4.49 4.36 2z8pA1 SER 188 HB2 0.03 0.07 0.18 -0.04 3.95 4.18 2z8pA1 SER 188 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 2z8pA1 GLU 189 H -0.06 0.72 -0.09 -0.55 8.60 8.62 2z8pA1 GLU 189 HA -0.02 -0.00 0.43 -0.75 4.29 3.94 2z8pA1 GLU 189 HB2 -0.07 0.13 0.17 -0.04 2.09 2.27 2z8pA1 GLU 189 HB3 -0.04 -0.07 0.05 -0.04 1.99 1.88 2z8pA1 GLU 189 HG2 -0.04 0.12 0.11 -0.04 2.34 2.49 2z8pA1 GLU 189 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 2z8pA1 ASN 190 H -0.08 0.32 -0.52 -0.55 8.53 7.70 2z8pA1 ASN 190 HA -0.04 0.07 0.66 -0.75 4.76 4.69 2z8pA1 ASN 190 HB2 -0.12 0.13 0.17 -0.04 2.88 3.02 2z8pA1 ASN 190 HB3 -0.07 -0.11 0.08 -0.04 2.79 2.65 2z8pA1 ASN 190 HD21 -0.09 -0.09 0.00 -0.04 7.03 6.81 2z8pA1 ASN 190 HD22 -0.11 0.57 0.10 -0.04 7.74 8.25 2z8pA1 GLY 191 H -0.02 0.46 -0.49 -0.55 8.43 7.84 2z8pA1 GLY 191 HA2 0.03 0.07 0.32 -0.51 4.01 3.92 2z8pA1 GLY 191 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 2z8pA1 VAL 192 H -0.04 0.44 -0.18 -0.55 8.24 7.91 2z8pA1 VAL 192 HA 0.00 -0.02 0.38 -0.75 4.13 3.73 2z8pA1 VAL 192 HB -0.24 -0.02 -0.02 -0.04 2.12 1.80 2z8pA1 VAL 192 HG13 -0.03 0.01 -0.10 -0.04 0.97 0.81 2z8pA1 VAL 192 HG23 -0.13 0.00 -0.03 -0.04 0.95 0.75 2z8pA1 ILE 193 H 0.05 0.03 0.21 -0.55 8.25 7.99 2z8pA1 ILE 193 HA 0.07 0.12 0.60 -0.75 4.18 4.22 2z8pA1 ILE 193 HB 0.04 -0.14 0.16 -0.04 1.89 1.91 2z8pA1 ILE 193 HG12 0.03 0.06 0.05 -0.04 1.49 1.59 2z8pA1 ILE 193 HG13 0.03 0.05 0.12 -0.04 1.21 1.37 2z8pA1 ILE 193 HG23 0.02 0.07 0.02 -0.04 0.93 1.00 2z8pA1 ILE 193 HD13 0.01 -0.02 0.05 -0.04 0.88 0.88 2z8pA1 SER 194 H 0.01 0.11 0.17 -0.55 8.46 8.20 2z8pA1 SER 194 HA 0.13 0.10 0.45 -0.75 4.49 4.42 2z8pA1 SER 194 HB2 -0.14 0.17 0.17 -0.04 3.95 4.11 2z8pA1 SER 194 HB3 -0.30 0.01 0.15 -0.04 3.93 3.75 2z8pA1 GLY 195 H 0.06 0.32 -0.19 -0.55 8.43 8.07 2z8pA1 GLY 195 HA2 0.03 0.13 0.56 -0.51 4.01 4.22 2z8pA1 GLY 195 HA3 0.05 0.11 -0.03 -0.51 4.01 3.63 2z8pA1 GLN 196 H 0.03 0.68 0.14 -0.55 8.47 8.77 2z8pA1 GLN 196 HA 0.02 0.13 0.74 -0.75 4.36 4.49 2z8pA1 GLN 196 HB2 0.02 -0.01 -0.00 -0.04 2.15 2.11 2z8pA1 GLN 196 HB3 0.02 -0.05 -0.06 -0.04 2.02 1.88 2z8pA1 GLN 196 HG2 0.02 0.11 -0.24 -0.04 2.40 2.25 2z8pA1 GLN 196 HG3 0.02 0.01 -0.03 -0.04 2.39 2.34 2z8pA1 GLN 196 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.87 2z8pA1 GLN 196 HE22 0.02 0.01 -0.09 -0.04 7.69 7.59 2z8pA1 CYS 197 H 0.02 0.21 0.02 -0.55 8.50 8.20 2z8pA1 CYS 197 HA 0.03 -0.01 0.33 -0.75 4.58 4.18 2z8pA1 CYS 197 HB2 -0.05 0.07 -0.06 -0.04 2.97 2.89 2z8pA1 CYS 197 HB3 0.07 -0.03 0.01 -0.04 2.97 2.97 2z8pA1 PRO 198 HA 0.01 0.06 0.46 -0.51 4.44 4.46 2z8pA1 PRO 198 HB2 -0.03 -0.09 -0.01 -0.04 2.28 2.11 2z8pA1 PRO 198 HB3 -0.08 0.10 0.04 -0.04 2.02 2.04 2z8pA1 PRO 198 HG2 0.06 -0.04 -0.02 -0.04 2.03 1.98 2z8pA1 PRO 198 HG3 -0.24 0.07 -0.03 -0.04 2.03 1.80 2z8pA1 PRO 198 HD2 0.06 0.09 0.10 -0.04 3.68 3.89 2z8pA1 PRO 198 HD3 -0.02 0.12 0.10 -0.04 3.65 3.81 2z8pA1 GLU 199 H 0.02 0.12 0.16 -0.55 8.60 8.36 2z8pA1 GLU 199 HA 0.04 0.16 0.37 -0.75 4.29 4.11 2z8pA1 GLU 199 HB2 0.02 -0.01 0.13 -0.04 2.09 2.18 2z8pA1 GLU 199 HB3 0.02 -0.15 0.15 -0.04 1.99 1.98 2z8pA1 GLU 199 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 2z8pA1 GLU 199 HG3 0.02 -0.04 0.08 -0.04 2.34 2.35 2z8pA1 SER 200 H 0.03 -0.02 -0.43 -0.55 8.46 7.48 2z8pA1 SER 200 HA 0.02 0.11 0.12 -0.75 4.49 3.99 2z8pA1 SER 200 HB2 0.04 0.15 -0.05 -0.04 3.95 4.04 2z8pA1 SER 200 HB3 0.03 0.16 -0.06 -0.04 3.93 4.02 2z8pA1 ASP 201 H 0.08 0.24 -0.44 -0.55 8.40 7.73 2z8pA1 ASP 201 HA 0.06 0.26 0.72 -0.75 4.63 4.91 2z8pA1 ASP 201 HB2 0.18 0.06 -0.09 -0.04 2.71 2.81 2z8pA1 ASP 201 HB3 0.24 -0.06 0.01 -0.04 2.70 2.85 2z8pA1 VAL 202 H 0.12 0.48 0.37 -0.55 8.24 8.65 2z8pA1 VAL 202 HA 0.05 0.19 0.85 -0.75 4.13 4.47 2z8pA1 VAL 202 HB -0.18 -0.00 0.03 -0.04 2.12 1.93 2z8pA1 VAL 202 HG13 -0.06 0.06 -0.07 -0.04 0.97 0.86 2z8pA1 VAL 202 HG23 -0.47 0.02 -0.12 -0.04 0.95 0.34 2z8pA1 HIS 203 H -0.10 0.32 0.17 -0.55 8.41 8.26 2z8pA1 HIS 203 HA 0.24 0.06 0.43 -0.75 4.63 4.60 2z8pA1 HIS 203 HB2 0.50 0.09 0.17 -0.04 3.26 3.98 2z8pA1 HIS 203 HB3 0.40 -0.05 0.04 -0.04 3.20 3.54 2z8pA1 HIS 203 HD2 0.14 -0.09 -0.26 -0.04 6.97 6.71 2z8pA1 HIS 203 HE1 0.05 -0.05 -0.07 -0.04 7.75 7.63 2z8pA1 PRO 204 HA -0.18 0.11 0.57 -0.51 4.44 4.43 2z8pA1 PRO 204 HB2 -0.31 -0.07 0.10 -0.04 2.28 1.96 2z8pA1 PRO 204 HB3 -0.42 0.09 0.08 -0.04 2.02 1.73 2z8pA1 PRO 204 HG2 -0.83 -0.12 -0.05 -0.04 2.03 1.00 2z8pA1 PRO 204 HG3 -1.44 0.15 0.02 -0.04 2.03 0.72 2z8pA1 PRO 204 HD2 -0.81 0.15 0.18 -0.04 3.68 3.16 2z8pA1 PRO 204 HD3 -0.88 0.14 0.07 -0.04 3.65 2.95 2z8pA1 GLU 205 H -0.09 0.13 0.16 -0.55 8.60 8.25 2z8pA1 GLU 205 HA 0.05 0.18 0.37 -0.75 4.29 4.14 2z8pA1 GLU 205 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 2z8pA1 GLU 205 HB3 0.00 0.03 0.07 -0.04 1.99 2.04 2z8pA1 GLU 205 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 2z8pA1 GLU 205 HG3 -0.06 -0.02 0.07 -0.04 2.34 2.29 2z8pA1 ASN 206 H -0.05 0.03 -0.26 -0.55 8.53 7.70 2z8pA1 ASN 206 HA 0.06 0.16 0.55 -0.75 4.76 4.78 2z8pA1 ASN 206 HB2 0.09 0.01 0.12 -0.04 2.88 3.07 2z8pA1 ASN 206 HB3 0.02 -0.02 0.04 -0.04 2.79 2.79 2z8pA1 ASN 206 HD21 0.01 0.08 -0.03 -0.04 7.03 7.05 2z8pA1 ASN 206 HD22 0.15 -0.02 -0.04 -0.04 7.74 7.79 2z8pA1 TRP 207 H 0.24 0.41 -0.49 -0.55 7.97 7.59 2z8pA1 TRP 207 HA 0.01 0.06 0.86 -0.75 4.62 4.79 2z8pA1 TRP 207 HB2 0.20 0.14 0.15 -0.04 3.23 3.68 2z8pA1 TRP 207 HB3 0.06 0.02 0.06 -0.04 3.23 3.33 2z8pA1 TRP 207 HD1 -0.00 0.08 -0.33 -0.04 7.22 6.92 2z8pA1 TRP 207 HE1 -0.05 0.08 -0.04 -0.04 10.20 10.15 2z8pA1 TRP 207 HE3 0.29 0.20 -0.22 -0.04 7.59 7.82 2z8pA1 TRP 207 HZ2 -0.06 0.21 -0.07 -0.04 7.44 7.48 2z8pA1 TRP 207 HZ3 0.57 -0.04 -0.18 -0.04 7.13 7.44 2z8pA1 TRP 207 HH2 0.36 -0.03 -0.11 -0.04 7.19 7.36 2z8pA1 LYS 208 H 0.02 0.13 0.10 -0.55 8.42 8.12 2z8pA1 LYS 208 HA -0.14 0.24 0.68 -0.75 4.32 4.35 2z8pA1 LYS 208 HB2 -0.73 -0.02 0.04 -0.04 1.87 1.12 2z8pA1 LYS 208 HB3 -0.57 -0.01 0.09 -0.04 1.79 1.26 2z8pA1 LYS 208 HG2 -0.05 0.03 -0.07 -0.04 1.46 1.34 2z8pA1 LYS 208 HG3 -0.13 -0.01 -0.00 -0.04 1.46 1.28 2z8pA1 LYS 208 HD2 -0.08 -0.05 -0.00 -0.04 1.69 1.51 2z8pA1 LYS 208 HD3 -0.01 0.11 -0.34 -0.04 1.68 1.40 2z8pA1 LYS 208 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2z8pA1 LYS 208 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.84 2z8pA1 TYR 209 H -0.00 -0.14 0.02 -0.55 8.29 7.62 2z8pA1 TYR 209 HA -0.06 0.30 1.00 -0.75 4.56 5.04 2z8pA1 TYR 209 HB2 -0.18 -0.03 -0.00 -0.04 3.06 2.81 2z8pA1 TYR 209 HB3 -0.12 -0.03 -0.02 -0.04 2.98 2.76 2z8pA1 TYR 209 HD2 -0.10 0.04 0.02 -0.04 7.15 7.07 2z8pA1 TYR 209 HE2 -0.06 0.05 -0.29 -0.04 6.85 6.52 2z8pA1 LEU 210 H -0.03 -0.10 0.10 -0.55 8.37 7.80 2z8pA1 LEU 210 HA -0.02 0.30 0.75 -0.75 4.35 4.62 2z8pA1 LEU 210 HB2 -0.75 -0.08 0.13 -0.04 1.64 0.91 2z8pA1 LEU 210 HB3 -0.64 0.07 0.01 -0.04 1.64 1.04 2z8pA1 LEU 210 HG -0.85 0.05 0.04 -0.04 1.64 0.84 2z8pA1 LEU 210 HD13 -0.45 0.05 -0.01 -0.04 0.93 0.49 2z8pA1 LEU 210 HD23 -0.31 -0.03 -0.07 -0.04 0.89 0.43 2z8pA1 SER 211 H 0.26 0.46 0.43 -0.55 8.46 9.06 2z8pA1 SER 211 HA 0.69 0.23 0.64 -0.75 4.49 5.30 2z8pA1 SER 211 HB2 0.33 -0.01 -0.05 -0.04 3.95 4.18 2z8pA1 SER 211 HB3 0.22 0.10 -0.25 -0.04 3.93 3.96 2z8pA1 TYR 212 H 0.48 0.65 0.39 -0.55 8.29 9.26 2z8pA1 TYR 212 HA 0.15 0.25 1.19 -0.75 4.56 5.39 2z8pA1 TYR 212 HB2 0.56 0.01 -0.07 -0.04 3.06 3.53 2z8pA1 TYR 212 HB3 0.45 0.05 0.06 -0.04 2.98 3.49 2z8pA1 TYR 212 HD2 -0.31 0.06 -0.12 -0.04 7.15 6.74 2z8pA1 TYR 212 HE2 -0.09 -0.03 -0.06 -0.04 6.85 6.63 2z8pA1 ARG 213 H -0.75 0.61 0.35 -0.55 8.46 8.13 2z8pA1 ARG 213 HA -0.55 0.08 0.39 -0.75 4.34 3.51 2z8pA1 ARG 213 HB2 -0.12 0.13 0.04 -0.04 1.90 1.90 2z8pA1 ARG 213 HB3 -0.06 -0.02 -0.38 -0.04 1.80 1.30 2z8pA1 ARG 213 HG2 -0.10 -0.05 -0.26 -0.04 1.67 1.23 2z8pA1 ARG 213 HG3 -0.11 -0.03 -0.58 -0.04 1.67 0.90 2z8pA1 ARG 213 HD2 0.02 0.18 -0.28 -0.04 3.22 3.09 2z8pA1 ARG 213 HD3 0.12 -0.07 -0.31 -0.04 3.22 2.92 2z8pA1 ASN 214 H -0.29 0.24 0.07 -0.55 8.53 8.00 2z8pA1 ASN 214 HA -0.25 0.36 0.84 -0.75 4.76 4.96 2z8pA1 ASN 214 HB2 -0.01 0.01 -0.01 -0.04 2.88 2.83 2z8pA1 ASN 214 HB3 -0.06 0.02 0.12 -0.04 2.79 2.83 2z8pA1 ASN 214 HD21 -0.10 0.37 0.14 -0.04 7.03 7.41 2z8pA1 ASN 214 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.59 2z8pA1 GLU 215 H -0.04 0.57 0.20 -0.55 8.60 8.79 2z8pA1 GLU 215 HA -0.00 0.25 0.42 -0.75 4.29 4.21 2z8pA1 GLU 215 HB2 0.09 0.02 0.12 -0.04 2.09 2.28 2z8pA1 GLU 215 HB3 0.09 0.02 -0.00 -0.04 1.99 2.05 2z8pA1 GLU 215 HG2 0.32 0.11 0.06 -0.04 2.34 2.79 2z8pA1 GLU 215 HG3 0.20 -0.05 -0.07 -0.04 2.34 2.38 2z8pA1 LEU 216 H -0.07 -0.00 -0.34 -0.55 8.37 7.41 2z8pA1 LEU 216 HA -0.01 0.17 0.65 -0.75 4.35 4.41 2z8pA1 LEU 216 HB2 -0.08 -0.02 0.02 -0.04 1.64 1.51 2z8pA1 LEU 216 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 2z8pA1 LEU 216 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 2z8pA1 LEU 216 HD13 -0.11 -0.02 -0.21 -0.04 0.93 0.55 2z8pA1 LEU 216 HD23 -0.14 0.08 -0.18 -0.04 0.89 0.60 2z8pA1 ARG 217 H -0.03 0.16 -0.19 -0.55 8.46 7.84 2z8pA1 ARG 217 HA -0.01 0.22 0.89 -0.75 4.34 4.70 2z8pA1 ARG 217 HB2 -0.00 -0.04 0.06 -0.04 1.90 1.88 2z8pA1 ARG 217 HB3 0.00 0.01 0.17 -0.04 1.80 1.95 2z8pA1 ARG 217 HG2 -0.00 0.11 -0.14 -0.04 1.67 1.59 2z8pA1 ARG 217 HG3 -0.01 -0.13 -0.34 -0.04 1.67 1.15 2z8pA1 ARG 217 HD2 0.01 0.03 -0.01 -0.04 3.22 3.22 2z8pA1 ARG 217 HD3 0.00 -0.00 -0.04 -0.04 3.22 3.14 2z8pA1 SER 218 H -0.01 0.34 -0.11 -0.55 8.46 8.13 2z8pA1 SER 218 HA -0.00 0.03 0.48 -0.75 4.49 4.25 2z8pA1 SER 218 HB2 -0.02 0.06 0.15 -0.04 3.95 4.10 2z8pA1 SER 218 HB3 -0.03 0.01 -0.12 -0.04 3.93 3.74 2z8pA1 GLY 219 H 0.01 0.17 0.13 -0.55 8.43 8.19 2z8pA1 GLY 219 HA2 0.02 0.26 0.90 -0.51 4.01 4.68 2z8pA1 GLY 219 HA3 0.02 -0.05 0.35 -0.51 4.01 3.82 2z8pA1 ARG 220 H 0.03 0.11 0.13 -0.55 8.46 8.18 2z8pA1 ARG 220 HA 0.04 0.17 0.51 -0.75 4.34 4.30 2z8pA1 ARG 220 HB2 0.04 -0.02 0.06 -0.04 1.90 1.94 2z8pA1 ARG 220 HB3 0.03 -0.03 0.04 -0.04 1.80 1.80 2z8pA1 ARG 220 HG2 0.06 0.05 -0.05 -0.04 1.67 1.68 2z8pA1 ARG 220 HG3 0.06 -0.00 -0.02 -0.04 1.67 1.67 2z8pA1 ARG 220 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 2z8pA1 ARG 220 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 2z8pA1 ASP 221 H 0.02 -0.00 -0.12 -0.55 8.40 7.75 2z8pA1 ASP 221 HA 0.02 0.02 0.57 -0.75 4.63 4.48 2z8pA1 ASP 221 HB2 0.01 0.04 0.05 -0.04 2.71 2.77 2z8pA1 ASP 221 HB3 0.01 0.00 -0.01 -0.04 2.70 2.67 2z8pA1 GLY 222 H 0.02 0.01 0.04 -0.55 8.43 7.95 2z8pA1 GLY 222 HA2 0.02 0.33 -0.07 -0.51 4.01 3.78 2z8pA1 GLY 222 HA3 0.02 -0.10 0.27 -0.51 4.01 3.69 2z8pA1 GLY 223 H 0.01 0.13 0.05 -0.55 8.43 8.07 2z8pA1 GLY 223 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 2z8pA1 GLY 223 HA3 0.01 0.21 0.84 -0.51 4.01 4.55 2z8pA1 GLU 224 H 0.00 0.19 0.17 -0.55 8.60 8.42 2z8pA1 GLU 224 HA 0.00 0.14 0.41 -0.75 4.29 4.09 2z8pA1 GLU 224 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 2z8pA1 GLU 224 HB3 0.00 -0.01 0.11 -0.04 1.99 2.04 2z8pA1 GLU 224 HG2 -0.00 0.03 0.00 -0.04 2.34 2.34 2z8pA1 GLU 224 HG3 -0.00 0.00 -0.12 -0.04 2.34 2.18 2z8pA1 MET 225 H 0.00 0.03 -0.28 -0.55 8.47 7.68 2z8pA1 MET 225 HA 0.00 0.11 0.41 -0.75 4.52 4.29 2z8pA1 MET 225 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 2z8pA1 MET 225 HB3 0.00 0.01 0.05 -0.04 2.03 2.05 2z8pA1 MET 225 HG2 0.00 0.04 -0.17 -0.04 2.63 2.47 2z8pA1 MET 225 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2z8pA1 MET 225 HE3 0.00 0.00 -0.00 -0.04 2.10 2.06 2z8pA1 GLN 226 H 0.00 0.21 -0.17 -0.55 8.47 7.96 2z8pA1 GLN 226 HA -0.00 0.07 0.55 -0.75 4.36 4.22 2z8pA1 GLN 226 HB2 0.00 -0.05 0.12 -0.04 2.15 2.18 2z8pA1 GLN 226 HB3 0.00 0.20 0.05 -0.04 2.02 2.23 2z8pA1 GLN 226 HG2 -0.01 0.09 -0.23 -0.04 2.40 2.21 2z8pA1 GLN 226 HG3 -0.01 -0.06 0.13 -0.04 2.39 2.41 2z8pA1 GLN 226 HE21 0.01 0.34 0.05 -0.04 6.97 7.33 2z8pA1 GLN 226 HE22 0.00 0.33 0.09 -0.04 7.69 8.08 2z8pA1 ARG 227 H -0.00 0.45 -0.14 -0.55 8.46 8.22 2z8pA1 ARG 227 HA -0.02 0.10 0.31 -0.75 4.34 3.98 2z8pA1 ARG 227 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.89 2z8pA1 ARG 227 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 2z8pA1 ARG 227 HG2 0.01 0.24 -0.12 -0.04 1.67 1.76 2z8pA1 ARG 227 HG3 0.01 0.14 -0.05 -0.04 1.67 1.73 2z8pA1 ARG 227 HD2 0.00 -0.16 -0.12 -0.04 3.22 2.90 2z8pA1 ARG 227 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 2z8pA1 GLN 228 H -0.01 0.40 -0.43 -0.55 8.47 7.88 2z8pA1 GLN 228 HA -0.01 0.02 0.44 -0.75 4.36 4.06 2z8pA1 GLN 228 HB2 -0.00 0.11 0.15 -0.04 2.15 2.37 2z8pA1 GLN 228 HB3 -0.00 0.18 0.19 -0.04 2.02 2.35 2z8pA1 GLN 228 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 2z8pA1 GLN 228 HG3 -0.00 -0.06 -0.02 -0.04 2.39 2.27 2z8pA1 GLN 228 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.84 2z8pA1 GLN 228 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 2z8pA1 ALA 229 H -0.00 0.38 -0.18 -0.55 8.40 8.06 2z8pA1 ALA 229 HA 0.01 0.03 0.48 -0.75 4.34 4.11 2z8pA1 ALA 229 HB3 0.01 0.03 0.16 -0.04 1.41 1.56 2z8pA1 LEU 230 H -0.01 0.64 -0.10 -0.55 8.37 8.35 2z8pA1 LEU 230 HA 0.06 -0.05 0.39 -0.75 4.35 4.00 2z8pA1 LEU 230 HB2 -0.05 0.13 0.14 -0.04 1.64 1.81 2z8pA1 LEU 230 HB3 -0.03 -0.07 -0.01 -0.04 1.64 1.49 2z8pA1 LEU 230 HG -0.02 0.18 0.10 -0.04 1.64 1.86 2z8pA1 LEU 230 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 2z8pA1 LEU 230 HD23 -0.06 -0.04 0.04 -0.04 0.89 0.79 2z8pA1 ARG 231 H -0.03 0.47 -0.35 -0.55 8.46 8.00 2z8pA1 ARG 231 HA -0.04 -0.01 0.33 -0.75 4.34 3.87 2z8pA1 ARG 231 HB2 0.02 0.15 0.08 -0.04 1.90 2.10 2z8pA1 ARG 231 HB3 0.08 -0.07 0.03 -0.04 1.80 1.80 2z8pA1 ARG 231 HG2 -0.06 -0.10 -0.01 -0.04 1.67 1.46 2z8pA1 ARG 231 HG3 -0.05 0.53 0.10 -0.04 1.67 2.22 2z8pA1 ARG 231 HD2 -0.00 -0.02 -0.03 -0.04 3.22 3.12 2z8pA1 ARG 231 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.13 2z8pA1 GLU 232 H 0.05 0.36 -0.65 -0.55 8.60 7.81 2z8pA1 GLU 232 HA 0.06 0.11 0.63 -0.75 4.29 4.33 2z8pA1 GLU 232 HB2 0.02 0.14 0.09 -0.04 2.09 2.30 2z8pA1 GLU 232 HB3 -0.00 -0.10 0.10 -0.04 1.99 1.95 2z8pA1 GLU 232 HG2 0.02 0.29 0.03 -0.04 2.34 2.63 2z8pA1 GLU 232 HG3 0.00 -0.08 0.01 -0.04 2.34 2.23 2z8pA1 GLU 233 H 0.12 0.40 -0.26 -0.55 8.60 8.32 2z8pA1 GLU 233 HA 0.09 0.07 0.42 -0.75 4.29 4.11 2z8pA1 GLU 233 HB2 0.28 0.21 0.18 -0.04 2.09 2.72 2z8pA1 GLU 233 HB3 0.28 -0.25 0.01 -0.04 1.99 1.98 2z8pA1 GLU 233 HG2 0.13 0.16 0.11 -0.04 2.34 2.70 2z8pA1 GLU 233 HG3 0.30 -0.07 0.06 -0.04 2.34 2.59 2z8pA1 PRO 234 HA 0.06 0.13 0.36 -0.51 4.44 4.49 2z8pA1 PRO 234 HB2 0.13 -0.01 -0.08 -0.04 2.28 2.27 2z8pA1 PRO 234 HB3 -0.33 0.10 0.05 -0.04 2.02 1.79 2z8pA1 PRO 234 HG2 0.11 -0.09 0.13 -0.04 2.03 2.13 2z8pA1 PRO 234 HG3 -0.03 0.09 0.09 -0.04 2.03 2.13 2z8pA1 PRO 234 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 2z8pA1 PRO 234 HD3 -0.08 0.29 0.24 -0.04 3.65 4.06 2z8pA1 PHE 235 H 0.28 0.11 -0.21 -0.55 8.34 7.96 2z8pA1 PHE 235 HA 0.03 0.07 0.37 -0.75 4.62 4.33 2z8pA1 PHE 235 HB2 0.09 -0.02 0.03 -0.04 3.15 3.21 2z8pA1 PHE 235 HB3 0.07 -0.02 -0.01 -0.04 3.06 3.06 2z8pA1 PHE 235 HD2 -0.46 -0.01 -0.20 -0.04 7.28 6.56 2z8pA1 PHE 235 HE2 -0.30 0.02 -0.14 -0.04 7.38 6.92 2z8pA1 PHE 235 HZ 0.20 0.04 -0.14 -0.04 7.32 7.38 2z8pA1 TYR 236 H 0.16 0.12 -0.29 -0.55 8.29 7.73 2z8pA1 TYR 236 HA -0.39 0.04 0.36 -0.75 4.56 3.81 2z8pA1 TYR 236 HB2 -0.62 -0.09 0.01 -0.04 3.06 2.32 2z8pA1 TYR 236 HB3 -0.07 0.21 0.04 -0.04 2.98 3.13 2z8pA1 TYR 236 HD2 -0.12 0.07 -0.10 -0.04 7.15 6.96 2z8pA1 TYR 236 HE2 -0.08 0.02 -0.13 -0.04 6.85 6.62 2z8pA1 ARG 237 H 0.09 0.53 -0.22 -0.55 8.46 8.31 2z8pA1 ARG 237 HA -0.22 0.04 0.40 -0.75 4.34 3.80 2z8pA1 ARG 237 HB2 0.30 0.05 0.05 -0.04 1.90 2.26 2z8pA1 ARG 237 HB3 0.15 -0.06 -0.00 -0.04 1.80 1.84 2z8pA1 ARG 237 HG2 0.07 -0.00 -0.01 -0.04 1.67 1.69 2z8pA1 ARG 237 HG3 0.15 0.15 -0.18 -0.04 1.67 1.75 2z8pA1 ARG 237 HD2 0.08 0.06 0.02 -0.04 3.22 3.34 2z8pA1 ARG 237 HD3 0.12 -0.02 -0.09 -0.04 3.22 3.18 2z8pA1 LEU 238 H -0.01 0.56 -0.20 -0.55 8.37 8.16 2z8pA1 LEU 238 HA -0.05 0.01 0.43 -0.75 4.35 3.99 2z8pA1 LEU 238 HB2 -0.17 0.07 0.09 -0.04 1.64 1.59 2z8pA1 LEU 238 HB3 -0.09 -0.06 0.00 -0.04 1.64 1.45 2z8pA1 LEU 238 HG 0.23 0.19 0.06 -0.04 1.64 2.08 2z8pA1 LEU 238 HD13 0.14 -0.04 -0.07 -0.04 0.93 0.92 2z8pA1 LEU 238 HD23 -0.15 0.01 0.02 -0.04 0.89 0.72 2z8pA1 MET 239 H -0.29 0.32 -0.49 -0.55 8.47 7.47 2z8pA1 MET 239 HA -0.11 0.05 0.50 -0.75 4.52 4.20 2z8pA1 MET 239 HB2 -0.12 0.14 0.10 -0.04 2.15 2.22 2z8pA1 MET 239 HB3 0.32 -0.06 0.02 -0.04 2.03 2.28 2z8pA1 MET 239 HG2 -0.98 0.18 -0.02 -0.04 2.63 1.77 2z8pA1 MET 239 HG3 -0.01 -0.09 -0.09 -0.04 2.56 2.32 2z8pA1 MET 239 HE3 -0.36 0.02 -0.11 -0.04 2.10 1.60 2z8pA1 THR 240 H -0.26 0.23 -0.40 -0.55 8.28 7.30 2z8pA1 THR 240 HA -0.17 0.24 1.11 -0.75 4.39 4.81 2z8pA1 THR 240 HB -0.53 -0.09 -0.02 -0.04 4.32 3.64 2z8pA1 THR 240 HG23 -1.15 -0.02 -0.18 -0.04 1.22 -0.17 2z8pA1 GLU 241 H -0.13 0.57 0.07 -0.55 8.60 8.56 2z8pA1 GLU 241 HA -0.08 0.21 0.74 -0.75 4.29 4.40 2z8pA1 GLU 241 HB2 -0.11 0.06 0.08 -0.04 2.09 2.08 2z8pA1 GLU 241 HB3 -0.09 -0.04 0.05 -0.04 1.99 1.87 2z8pA1 GLU 241 HG2 -0.13 -0.00 -0.14 -0.04 2.34 2.03 2z8pA1 GLU 241 HG3 -0.17 0.02 -0.02 -0.04 2.34 2.13