============================================================================= 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. PHE 9 1.000 16.284 0.704 -0.627 -99.200 -91.000 TYR 10 0.840 20.964 0.517 -7.154 -99.200 -91.000 PHE 15 1.000 19.729 -0.015 -12.339 -99.200 -91.000 TYR 20 0.840 23.030 0.675 3.534 -99.200 -91.000 PHE 29 1.000 18.536 1.617 4.867 -99.200 -91.000 TYR 32 0.840 22.943 2.811 7.934 -99.200 -91.000 TRP 46 1.040 11.183 -5.692 0.049 -99.200 -91.000 TRP6 46 1.020 12.287 -5.768 2.175 -99.200 -91.000 TYR 49 0.840 5.049 3.522 4.494 -99.200 -91.000 PHE 54 1.000 7.980 1.667 9.293 -99.200 -91.000 HIS 57 0.900 3.326 11.892 -0.607 -99.200 -91.000 TYR 59 0.840 4.053 6.138 -4.169 -99.200 -91.000 TYR 66 0.840 10.465 -1.077 -10.011 -99.200 -91.000 TYR 69 0.840 12.521 10.456 -10.562 -99.200 -91.000 TRP 72 1.040 8.330 3.700 -6.166 -99.200 -91.000 TRP6 72 1.020 9.332 5.618 -5.137 -99.200 -91.000 HIS 86 0.900 6.331 -10.690 6.239 -99.200 -91.000 PHE 98 1.000 -22.035 -5.344 6.142 -99.200 -91.000 PHE 103 1.000 -18.333 -4.837 10.562 -99.200 -91.000 TYR 108 0.840 -24.348 -4.562 -2.831 -99.200 -91.000 PHE 121 1.000 -19.978 -4.229 -5.923 -99.200 -91.000 HIS 122 0.900 -25.612 -0.470 -9.516 -99.200 -91.000 HIS 127 0.900 -19.980 5.663 5.312 -99.200 -91.000 TRP 136 1.040 -9.138 -9.130 -0.833 -99.200 -91.000 TRP6 136 1.020 -10.278 -9.088 -2.941 -99.200 -91.000 PHE 138 1.000 -8.391 2.538 0.351 -99.200 -91.000 TYR 139 0.840 -5.468 -0.155 -6.064 -99.200 -91.000 TYR 144 0.840 -7.736 -2.013 -10.920 -99.200 -91.000 TYR 149 0.840 -4.249 2.057 4.528 -99.200 -91.000 TYR 156 0.840 -9.942 -3.072 7.884 -99.200 -91.000 TRP 162 1.040 -10.012 -0.190 4.710 -99.200 -91.000 TRP6 162 1.020 -12.124 -0.422 3.603 -99.200 -91.000 PHE 172 1.000 -13.325 -4.087 -4.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zwoA3 SER 1 HA 0.03 0.21 0.26 -0.75 4.49 4.23 1zwoA3 SER 1 HB2 0.01 0.03 0.07 -0.04 3.95 4.03 1zwoA3 SER 1 HB3 0.02 -0.10 0.02 -0.04 3.93 3.83 1zwoA3 LYS 2 H 0.03 0.03 0.11 -0.55 8.42 8.04 1zwoA3 LYS 2 HA 0.04 0.04 0.59 -0.75 4.32 4.23 1zwoA3 LYS 2 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 1zwoA3 LYS 2 HB3 0.02 -0.03 0.00 -0.04 1.79 1.75 1zwoA3 LYS 2 HG2 0.03 0.08 0.06 -0.04 1.46 1.59 1zwoA3 LYS 2 HG3 0.02 -0.03 -0.56 -0.04 1.46 0.85 1zwoA3 LYS 2 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1zwoA3 LYS 2 HD3 0.01 -0.08 -0.01 -0.04 1.68 1.56 1zwoA3 LYS 2 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1zwoA3 LYS 2 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 1zwoA3 THR 3 H 0.03 0.02 0.13 -0.55 8.28 7.91 1zwoA3 THR 3 HA 0.02 0.05 0.40 -0.75 4.39 4.11 1zwoA3 THR 3 HB 0.02 -0.00 0.14 -0.04 4.32 4.44 1zwoA3 THR 3 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 1zwoA3 GLY 4 H 0.05 0.12 -0.14 -0.55 8.43 7.90 1zwoA3 GLY 4 HA2 0.07 0.15 0.87 -0.51 4.01 4.59 1zwoA3 GLY 4 HA3 0.06 -0.00 0.23 -0.51 4.01 3.79 1zwoA3 GLY 5 H 0.13 0.13 0.01 -0.55 8.43 8.16 1zwoA3 GLY 5 HA2 0.21 0.01 0.14 -0.51 4.01 3.87 1zwoA3 GLY 5 HA3 0.33 -0.03 0.15 -0.51 4.01 3.95 1zwoA3 LYS 6 H 0.22 0.33 0.27 -0.55 8.42 8.69 1zwoA3 LYS 6 HA -0.06 0.27 0.78 -0.75 4.32 4.55 1zwoA3 LYS 6 HB2 0.04 0.08 -0.37 -0.04 1.87 1.57 1zwoA3 LYS 6 HB3 -0.04 -0.11 -0.03 -0.04 1.79 1.57 1zwoA3 LYS 6 HG2 -0.10 -0.03 -0.07 -0.04 1.46 1.21 1zwoA3 LYS 6 HG3 -0.02 0.06 -0.07 -0.04 1.46 1.39 1zwoA3 LYS 6 HD2 -0.00 0.02 -0.12 -0.04 1.69 1.54 1zwoA3 LYS 6 HD3 -0.04 -0.03 -0.12 -0.04 1.68 1.45 1zwoA3 LYS 6 HE2 -0.03 -0.04 -0.18 -0.04 2.99 2.69 1zwoA3 LYS 6 HE3 -0.00 0.00 -0.13 -0.04 2.99 2.83 1zwoA3 ILE 7 H -0.48 0.58 0.33 -0.55 8.25 8.12 1zwoA3 ILE 7 HA -0.45 0.16 1.10 -0.75 4.18 4.24 1zwoA3 ILE 7 HB -1.20 0.02 -0.14 -0.04 1.89 0.52 1zwoA3 ILE 7 HG12 -1.87 -0.03 -0.39 -0.04 1.49 -0.84 1zwoA3 ILE 7 HG13 -0.76 0.08 -0.10 -0.04 1.21 0.39 1zwoA3 ILE 7 HG23 -1.02 0.00 -0.06 -0.04 0.93 -0.18 1zwoA3 ILE 7 HD13 -0.51 -0.01 -0.21 -0.04 0.88 0.11 1zwoA3 SER 8 H -0.45 0.85 0.41 -0.55 8.46 8.72 1zwoA3 SER 8 HA -0.29 0.35 1.16 -0.75 4.49 4.95 1zwoA3 SER 8 HB2 -0.17 -0.04 -0.05 -0.04 3.95 3.65 1zwoA3 SER 8 HB3 -0.16 -0.07 0.07 -0.04 3.93 3.73 1zwoA3 PHE 9 H 0.09 0.59 0.35 -0.55 8.34 8.82 1zwoA3 PHE 9 HA -0.04 0.18 1.01 -0.75 4.62 5.01 1zwoA3 PHE 9 HB2 -0.00 -0.01 0.01 -0.04 3.15 3.11 1zwoA3 PHE 9 HB3 -0.04 0.04 0.01 -0.04 3.06 3.03 1zwoA3 PHE 9 HD2 -0.10 0.13 -0.05 -0.04 7.28 7.21 1zwoA3 PHE 9 HE2 -0.30 0.01 -0.18 -0.04 7.38 6.86 1zwoA3 PHE 9 HZ -0.47 -0.03 -0.20 -0.04 7.32 6.59 1zwoA3 TYR 10 H 0.38 0.57 0.29 -0.55 8.29 8.98 1zwoA3 TYR 10 HA 0.13 0.31 1.00 -0.75 4.56 5.25 1zwoA3 TYR 10 HB2 0.08 0.01 0.04 -0.04 3.06 3.14 1zwoA3 TYR 10 HB3 0.10 0.16 -0.15 -0.04 2.98 3.05 1zwoA3 TYR 10 HD2 0.13 0.17 -0.29 -0.04 7.15 7.11 1zwoA3 TYR 10 HE2 0.08 0.00 -0.15 -0.04 6.85 6.74 1zwoA3 GLU 11 H 0.16 0.60 0.24 -0.55 8.60 9.05 1zwoA3 GLU 11 HA 0.10 0.15 0.47 -0.75 4.29 4.26 1zwoA3 GLU 11 HB2 0.08 -0.15 0.21 -0.04 2.09 2.19 1zwoA3 GLU 11 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 1zwoA3 GLU 11 HG2 0.07 0.15 0.13 -0.04 2.34 2.64 1zwoA3 GLU 11 HG3 0.09 0.21 0.15 -0.04 2.34 2.75 1zwoA3 ASP 12 H 0.14 0.43 -0.07 -0.55 8.40 8.35 1zwoA3 ASP 12 HA 0.05 0.13 0.83 -0.75 4.63 4.89 1zwoA3 ASP 12 HB2 0.05 0.04 -0.31 -0.04 2.71 2.45 1zwoA3 ASP 12 HB3 0.03 -0.06 0.04 -0.04 2.70 2.66 1zwoA3 ARG 13 H 0.01 0.09 0.10 -0.55 8.46 8.11 1zwoA3 ARG 13 HA -0.09 0.14 0.44 -0.75 4.34 4.08 1zwoA3 ARG 13 HB2 -0.02 -0.02 0.11 -0.04 1.90 1.93 1zwoA3 ARG 13 HB3 -0.08 0.06 0.14 -0.04 1.80 1.87 1zwoA3 ARG 13 HG2 0.08 0.06 0.14 -0.04 1.67 1.91 1zwoA3 ARG 13 HG3 0.08 -0.04 0.06 -0.04 1.67 1.72 1zwoA3 ARG 13 HD2 0.02 0.01 0.07 -0.04 3.22 3.28 1zwoA3 ARG 13 HD3 0.19 -0.02 0.07 -0.04 3.22 3.42 1zwoA3 ASN 14 H -0.41 0.61 0.32 -0.55 8.53 8.50 1zwoA3 ASN 14 HA -0.74 0.01 0.35 -0.75 4.76 3.63 1zwoA3 ASN 14 HB2 -0.13 -0.06 -0.17 -0.04 2.88 2.48 1zwoA3 ASN 14 HB3 -0.09 0.16 0.08 -0.04 2.79 2.89 1zwoA3 ASN 14 HD21 0.06 0.05 0.14 -0.04 7.03 7.23 1zwoA3 ASN 14 HD22 0.09 -0.02 0.03 -0.04 7.74 7.80 1zwoA3 PHE 15 H -0.84 0.08 -0.25 -0.55 8.34 6.78 1zwoA3 PHE 15 HA -0.84 0.01 0.13 -0.75 4.62 3.17 1zwoA3 PHE 15 HB2 -0.25 0.13 0.08 -0.04 3.15 3.07 1zwoA3 PHE 15 HB3 -0.89 -0.03 0.01 -0.04 3.06 2.11 1zwoA3 PHE 15 HD2 -0.63 0.12 -0.28 -0.04 7.28 6.45 1zwoA3 PHE 15 HE2 -0.11 0.04 -0.23 -0.04 7.38 7.03 1zwoA3 PHE 15 HZ -0.09 -0.00 -0.18 -0.04 7.32 7.01 1zwoA3 GLN 16 H -0.03 0.19 -0.62 -0.55 8.47 7.47 1zwoA3 GLN 16 HA 0.10 0.19 0.75 -0.75 4.36 4.64 1zwoA3 GLN 16 HB2 0.01 0.13 -0.09 -0.04 2.15 2.16 1zwoA3 GLN 16 HB3 0.04 -0.12 0.00 -0.04 2.02 1.91 1zwoA3 GLN 16 HG2 0.03 0.22 -0.31 -0.04 2.40 2.30 1zwoA3 GLN 16 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.25 1zwoA3 GLN 16 HE21 0.06 0.12 -0.07 -0.04 6.97 7.05 1zwoA3 GLN 16 HE22 0.05 -0.06 0.01 -0.04 7.69 7.64 1zwoA3 GLY 17 H 0.08 0.11 0.10 -0.55 8.43 8.17 1zwoA3 GLY 17 HA2 0.06 0.02 0.32 -0.51 4.01 3.90 1zwoA3 GLY 17 HA3 0.09 0.04 0.65 -0.51 4.01 4.28 1zwoA3 ARG 18 H 0.08 0.06 0.19 -0.55 8.46 8.23 1zwoA3 ARG 18 HA 0.07 0.07 0.51 -0.75 4.34 4.23 1zwoA3 ARG 18 HB2 0.06 -0.04 0.18 -0.04 1.90 2.06 1zwoA3 ARG 18 HB3 0.08 -0.02 0.13 -0.04 1.80 1.95 1zwoA3 ARG 18 HG2 0.08 0.14 0.03 -0.04 1.67 1.88 1zwoA3 ARG 18 HG3 0.05 -0.03 0.12 -0.04 1.67 1.78 1zwoA3 ARG 18 HD2 0.08 0.03 0.04 -0.04 3.22 3.34 1zwoA3 ARG 18 HD3 0.09 0.04 0.05 -0.04 3.22 3.36 1zwoA3 ARG 19 H 0.04 0.14 0.24 -0.55 8.46 8.33 1zwoA3 ARG 19 HA -0.06 0.32 1.00 -0.75 4.34 4.85 1zwoA3 ARG 19 HB2 0.10 0.08 -0.12 -0.04 1.90 1.92 1zwoA3 ARG 19 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.71 1zwoA3 ARG 19 HG2 -0.25 -0.03 -0.20 -0.04 1.67 1.15 1zwoA3 ARG 19 HG3 -0.93 0.03 -0.15 -0.04 1.67 0.59 1zwoA3 ARG 19 HD2 0.17 0.04 -0.10 -0.04 3.22 3.29 1zwoA3 ARG 19 HD3 -0.04 -0.04 -0.13 -0.04 3.22 2.97 1zwoA3 TYR 20 H -0.03 0.52 0.30 -0.55 8.29 8.53 1zwoA3 TYR 20 HA -0.01 0.12 0.87 -0.75 4.56 4.79 1zwoA3 TYR 20 HB2 0.04 0.05 -0.18 -0.04 3.06 2.93 1zwoA3 TYR 20 HB3 0.27 -0.06 -0.03 -0.04 2.98 3.12 1zwoA3 TYR 20 HD2 0.12 0.06 -0.15 -0.04 7.15 7.14 1zwoA3 TYR 20 HE2 -0.11 0.01 0.05 -0.04 6.85 6.76 1zwoA3 ASP 21 H -0.30 0.18 0.17 -0.55 8.40 7.90 1zwoA3 ASP 21 HA -0.01 0.27 1.02 -0.75 4.63 5.16 1zwoA3 ASP 21 HB2 -0.07 0.03 -0.02 -0.04 2.71 2.61 1zwoA3 ASP 21 HB3 -0.10 -0.02 -0.04 -0.04 2.70 2.50 1zwoA3 CYS 22 H -0.05 0.67 0.36 -0.55 8.50 8.94 1zwoA3 CYS 22 HA 0.11 0.12 0.91 -0.75 4.58 4.97 1zwoA3 CYS 22 HB2 -0.04 0.01 -0.14 -0.04 2.97 2.76 1zwoA3 CYS 22 HB3 -0.23 -0.01 0.05 -0.04 2.97 2.73 1zwoA3 ASP 23 H 0.08 0.16 0.14 -0.55 8.40 8.23 1zwoA3 ASP 23 HA 0.14 0.31 0.89 -0.75 4.63 5.22 1zwoA3 ASP 23 HB2 0.06 -0.02 -0.05 -0.04 2.71 2.66 1zwoA3 ASP 23 HB3 0.10 -0.03 0.05 -0.04 2.70 2.77 1zwoA3 CYS 24 H 0.20 0.15 -0.00 -0.55 8.50 8.30 1zwoA3 CYS 24 HA 0.34 0.11 0.53 -0.75 4.58 4.80 1zwoA3 CYS 24 HB2 0.15 0.09 -0.23 -0.04 2.97 2.95 1zwoA3 CYS 24 HB3 0.15 0.03 -0.05 -0.04 2.97 3.06 1zwoA3 ASP 25 H 0.14 0.10 0.16 -0.55 8.40 8.25 1zwoA3 ASP 25 HA 0.29 0.10 0.47 -0.75 4.63 4.74 1zwoA3 ASP 25 HB2 0.11 0.08 0.09 -0.04 2.71 2.95 1zwoA3 ASP 25 HB3 0.00 -0.13 0.24 -0.04 2.70 2.78 1zwoA3 CYS 26 H 0.19 0.79 0.36 -0.55 8.50 9.30 1zwoA3 CYS 26 HA 0.13 0.12 0.87 -0.75 4.58 4.95 1zwoA3 CYS 26 HB2 -0.29 -0.01 0.09 -0.04 2.97 2.73 1zwoA3 CYS 26 HB3 0.05 -0.06 -0.09 -0.04 2.97 2.84 1zwoA3 ALA 27 H 0.10 0.22 0.12 -0.55 8.40 8.29 1zwoA3 ALA 27 HA -0.58 0.06 0.60 -0.75 4.34 3.67 1zwoA3 ALA 27 HB3 -0.16 0.02 0.10 -0.04 1.41 1.34 1zwoA3 ASP 28 H 0.05 0.08 -0.14 -0.55 8.40 7.84 1zwoA3 ASP 28 HA -0.03 0.33 0.84 -0.75 4.63 5.01 1zwoA3 ASP 28 HB2 -0.07 0.05 -0.13 -0.04 2.71 2.52 1zwoA3 ASP 28 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.79 1zwoA3 PHE 29 H 0.09 0.65 0.13 -0.55 8.34 8.66 1zwoA3 PHE 29 HA -0.02 0.15 0.79 -0.75 4.62 4.79 1zwoA3 PHE 29 HB2 -0.17 0.01 -0.14 -0.04 3.15 2.81 1zwoA3 PHE 29 HB3 -0.24 0.11 -0.09 -0.04 3.06 2.80 1zwoA3 PHE 29 HD2 -0.29 0.01 -0.13 -0.04 7.28 6.82 1zwoA3 PHE 29 HE2 -0.28 0.01 -0.11 -0.04 7.38 6.97 1zwoA3 PHE 29 HZ -0.14 0.07 -0.12 -0.04 7.32 7.10 1zwoA3 ARG 30 H -0.02 0.07 -0.08 -0.55 8.46 7.88 1zwoA3 ARG 30 HA -0.06 0.37 0.49 -0.75 4.34 4.38 1zwoA3 ARG 30 HB2 -0.07 -0.06 0.05 -0.04 1.90 1.78 1zwoA3 ARG 30 HB3 -0.06 0.05 0.06 -0.04 1.80 1.81 1zwoA3 ARG 30 HG2 -0.02 0.14 0.10 -0.04 1.67 1.85 1zwoA3 ARG 30 HG3 -0.03 -0.09 0.18 -0.04 1.67 1.69 1zwoA3 ARG 30 HD2 -0.02 -0.01 0.07 -0.04 3.22 3.23 1zwoA3 ARG 30 HD3 -0.04 -0.03 0.05 -0.04 3.22 3.17 1zwoA3 SER 31 H -0.23 0.07 -0.40 -0.55 8.46 7.35 1zwoA3 SER 31 HA -0.24 0.12 0.44 -0.75 4.49 4.05 1zwoA3 SER 31 HB2 -0.46 0.02 0.05 -0.04 3.95 3.52 1zwoA3 SER 31 HB3 -0.28 -0.03 0.03 -0.04 3.93 3.61 1zwoA3 TYR 32 H -0.41 0.24 -0.43 -0.55 8.29 7.15 1zwoA3 TYR 32 HA -0.27 0.15 0.77 -0.75 4.56 4.46 1zwoA3 TYR 32 HB2 -1.49 0.06 0.06 -0.04 3.06 1.64 1zwoA3 TYR 32 HB3 -1.46 -0.02 0.03 -0.04 2.98 1.49 1zwoA3 TYR 32 HD2 -0.55 0.01 0.03 -0.04 7.15 6.60 1zwoA3 TYR 32 HE2 -0.09 -0.00 -0.00 -0.04 6.85 6.71 1zwoA3 LEU 33 H -0.20 0.35 -0.04 -0.55 8.37 7.93 1zwoA3 LEU 33 HA -0.02 0.05 0.69 -0.75 4.35 4.32 1zwoA3 LEU 33 HB2 -0.09 -0.03 -0.32 -0.04 1.64 1.16 1zwoA3 LEU 33 HB3 -0.04 0.01 -0.05 -0.04 1.64 1.52 1zwoA3 LEU 33 HG 0.03 -0.12 0.05 -0.04 1.64 1.56 1zwoA3 LEU 33 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.90 1zwoA3 LEU 33 HD23 0.05 -0.03 -0.24 -0.04 0.89 0.63 1zwoA3 SER 34 H -0.01 0.13 0.12 -0.55 8.46 8.15 1zwoA3 SER 34 HA -0.03 0.16 0.67 -0.75 4.49 4.54 1zwoA3 SER 34 HB2 -0.02 0.02 0.08 -0.04 3.95 3.98 1zwoA3 SER 34 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 1zwoA3 ARG 35 H 0.01 0.14 -0.08 -0.55 8.46 7.97 1zwoA3 ARG 35 HA 0.02 0.13 0.47 -0.75 4.34 4.21 1zwoA3 ARG 35 HB2 0.01 -0.01 0.06 -0.04 1.90 1.91 1zwoA3 ARG 35 HB3 0.00 0.15 0.02 -0.04 1.80 1.93 1zwoA3 ARG 35 HG2 0.01 -0.16 -0.28 -0.04 1.67 1.20 1zwoA3 ARG 35 HG3 0.03 0.02 -0.11 -0.04 1.67 1.57 1zwoA3 ARG 35 HD2 0.00 0.01 -0.08 -0.04 3.22 3.12 1zwoA3 ARG 35 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.10 1zwoA3 CYS 36 H 0.05 0.59 0.19 -0.55 8.50 8.79 1zwoA3 CYS 36 HA 0.12 0.23 0.73 -0.75 4.58 4.90 1zwoA3 CYS 36 HB2 0.10 0.02 -0.20 -0.04 2.97 2.84 1zwoA3 CYS 36 HB3 0.06 -0.01 -0.04 -0.04 2.97 2.94 1zwoA3 ASN 37 H 0.13 0.53 0.12 -0.55 8.53 8.76 1zwoA3 ASN 37 HA 0.17 0.11 0.81 -0.75 4.76 5.09 1zwoA3 ASN 37 HB2 0.10 0.09 -0.23 -0.04 2.88 2.80 1zwoA3 ASN 37 HB3 0.19 -0.15 0.08 -0.04 2.79 2.86 1zwoA3 ASN 37 HD21 -0.07 -0.00 -0.01 -0.04 7.03 6.91 1zwoA3 ASN 37 HD22 -0.01 -0.07 0.03 -0.04 7.74 7.64 1zwoA3 SER 38 H 0.18 0.33 0.01 -0.55 8.46 8.43 1zwoA3 SER 38 HA 0.13 0.03 0.30 -0.75 4.49 4.20 1zwoA3 SER 38 HB2 -0.13 0.07 -0.27 -0.04 3.95 3.58 1zwoA3 SER 38 HB3 -0.03 0.14 -0.06 -0.04 3.93 3.94 1zwoA3 ILE 39 H 0.18 0.52 0.21 -0.55 8.25 8.61 1zwoA3 ILE 39 HA 0.19 0.21 0.95 -0.75 4.18 4.77 1zwoA3 ILE 39 HB -0.18 -0.03 -0.08 -0.04 1.89 1.55 1zwoA3 ILE 39 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.37 1zwoA3 ILE 39 HG13 -0.03 -0.12 -0.79 -0.04 1.21 0.22 1zwoA3 ILE 39 HG23 -0.45 0.02 -0.24 -0.04 0.93 0.21 1zwoA3 ILE 39 HD13 -0.54 0.00 -0.21 -0.04 0.88 0.09 1zwoA3 ARG 40 H 0.03 0.84 0.36 -0.55 8.46 9.14 1zwoA3 ARG 40 HA 0.17 0.07 1.04 -0.75 4.34 4.87 1zwoA3 ARG 40 HB2 0.19 -0.01 -0.08 -0.04 1.90 1.95 1zwoA3 ARG 40 HB3 0.15 -0.05 0.13 -0.04 1.80 1.99 1zwoA3 ARG 40 HG2 -0.02 0.01 -0.38 -0.04 1.67 1.24 1zwoA3 ARG 40 HG3 -0.03 0.01 0.00 -0.04 1.67 1.61 1zwoA3 ARG 40 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 1zwoA3 ARG 40 HD3 -0.10 0.02 -0.11 -0.04 3.22 2.99 1zwoA3 VAL 41 H 0.09 0.79 0.35 -0.55 8.24 8.92 1zwoA3 VAL 41 HA -0.18 0.08 1.06 -0.75 4.13 4.34 1zwoA3 VAL 41 HB 0.12 -0.10 0.24 -0.04 2.12 2.34 1zwoA3 VAL 41 HG13 0.09 -0.00 -0.24 -0.04 0.97 0.77 1zwoA3 VAL 41 HG23 -0.07 -0.00 -0.21 -0.04 0.95 0.62 1zwoA3 GLU 42 H -0.09 0.54 0.35 -0.55 8.60 8.86 1zwoA3 GLU 42 HA -0.01 0.07 0.62 -0.75 4.29 4.21 1zwoA3 GLU 42 HB2 -0.05 -0.05 0.02 -0.04 2.09 1.97 1zwoA3 GLU 42 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 1zwoA3 GLU 42 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.30 1zwoA3 GLU 42 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1zwoA3 GLY 43 H 0.08 0.32 0.22 -0.55 8.43 8.49 1zwoA3 GLY 43 HA2 0.09 0.14 0.57 -0.51 4.01 4.29 1zwoA3 GLY 43 HA3 0.09 0.07 0.15 -0.51 4.01 3.81 1zwoA3 GLY 44 H 0.10 0.19 0.13 -0.55 8.43 8.30 1zwoA3 GLY 44 HA2 0.03 -0.01 0.38 -0.51 4.01 3.89 1zwoA3 GLY 44 HA3 0.13 0.12 0.54 -0.51 4.01 4.29 1zwoA3 THR 45 H -0.19 0.22 0.18 -0.55 8.28 7.94 1zwoA3 THR 45 HA 0.16 0.34 0.90 -0.75 4.39 5.04 1zwoA3 THR 45 HB -0.09 0.04 0.09 -0.04 4.32 4.31 1zwoA3 THR 45 HG23 0.01 0.01 -0.28 -0.04 1.22 0.93 1zwoA3 TRP 46 H 0.31 0.64 0.22 -0.55 7.97 8.59 1zwoA3 TRP 46 HA -0.05 0.08 1.04 -0.75 4.62 4.95 1zwoA3 TRP 46 HB2 -0.06 0.04 -0.09 -0.04 3.23 3.08 1zwoA3 TRP 46 HB3 -0.02 0.02 -0.16 -0.04 3.23 3.04 1zwoA3 TRP 46 HD1 -0.04 0.11 -0.54 -0.04 7.22 6.70 1zwoA3 TRP 46 HE1 -0.03 0.26 -0.20 -0.04 10.20 10.19 1zwoA3 TRP 46 HE3 -0.01 -0.01 -0.55 -0.04 7.59 6.97 1zwoA3 TRP 46 HZ2 -0.01 0.07 -0.51 -0.04 7.44 6.95 1zwoA3 TRP 46 HZ3 -0.02 0.05 -0.71 -0.04 7.13 6.40 1zwoA3 TRP 46 HH2 -0.00 0.01 -0.75 -0.04 7.19 6.41 1zwoA3 ALA 47 H 0.18 0.75 0.34 -0.55 8.40 9.13 1zwoA3 ALA 47 HA 0.10 0.34 1.00 -0.75 4.34 5.02 1zwoA3 ALA 47 HB3 0.10 -0.02 -0.02 -0.04 1.41 1.44 1zwoA3 VAL 48 H 0.11 0.62 0.34 -0.55 8.24 8.76 1zwoA3 VAL 48 HA 0.26 0.17 1.06 -0.75 4.13 4.86 1zwoA3 VAL 48 HB 0.03 0.04 -0.03 -0.04 2.12 2.12 1zwoA3 VAL 48 HG13 -0.04 0.00 -0.25 -0.04 0.97 0.64 1zwoA3 VAL 48 HG23 0.10 0.04 -0.03 -0.04 0.95 1.03 1zwoA3 TYR 49 H 0.39 0.61 0.34 -0.55 8.29 9.07 1zwoA3 TYR 49 HA 0.20 0.41 0.99 -0.75 4.56 5.40 1zwoA3 TYR 49 HB2 0.16 -0.10 0.07 -0.04 3.06 3.15 1zwoA3 TYR 49 HB3 0.12 0.26 -0.03 -0.04 2.98 3.29 1zwoA3 TYR 49 HD2 0.14 0.02 -0.57 -0.04 7.15 6.71 1zwoA3 TYR 49 HE2 0.00 0.00 -0.20 -0.04 6.85 6.61 1zwoA3 GLU 50 H 0.27 0.52 0.20 -0.55 8.60 9.04 1zwoA3 GLU 50 HA 0.22 0.33 0.51 -0.75 4.29 4.60 1zwoA3 GLU 50 HB2 0.30 0.01 0.22 -0.04 2.09 2.59 1zwoA3 GLU 50 HB3 0.27 -0.13 0.22 -0.04 1.99 2.31 1zwoA3 GLU 50 HG2 0.14 -0.01 -0.14 -0.04 2.34 2.29 1zwoA3 GLU 50 HG3 0.14 0.13 0.10 -0.04 2.34 2.68 1zwoA3 ARG 51 H 0.19 0.53 0.02 -0.55 8.46 8.65 1zwoA3 ARG 51 HA 0.06 0.17 0.84 -0.75 4.34 4.65 1zwoA3 ARG 51 HB2 0.09 -0.03 -0.17 -0.04 1.90 1.75 1zwoA3 ARG 51 HB3 0.04 0.08 -0.08 -0.04 1.80 1.80 1zwoA3 ARG 51 HG2 0.04 0.03 0.02 -0.04 1.67 1.71 1zwoA3 ARG 51 HG3 0.08 -0.03 -0.26 -0.04 1.67 1.42 1zwoA3 ARG 51 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.12 1zwoA3 ARG 51 HD3 0.03 0.01 -0.04 -0.04 3.22 3.18 1zwoA3 PRO 52 HA -0.11 0.12 0.20 -0.51 4.44 4.14 1zwoA3 PRO 52 HB2 -0.10 0.04 -0.01 -0.04 2.28 2.18 1zwoA3 PRO 52 HB3 -0.08 0.02 0.24 -0.04 2.02 2.16 1zwoA3 PRO 52 HG2 -0.03 0.05 0.05 -0.04 2.03 2.05 1zwoA3 PRO 52 HG3 -0.03 0.03 0.11 -0.04 2.03 2.10 1zwoA3 PRO 52 HD2 0.01 0.11 0.19 -0.04 3.68 3.94 1zwoA3 PRO 52 HD3 0.00 0.15 0.19 -0.04 3.65 3.94 1zwoA3 ASN 53 H -0.38 0.54 0.29 -0.55 8.53 8.43 1zwoA3 ASN 53 HA -0.64 -0.03 0.34 -0.75 4.76 3.68 1zwoA3 ASN 53 HB2 -0.12 0.18 0.12 -0.04 2.88 3.02 1zwoA3 ASN 53 HB3 -0.14 -0.02 0.12 -0.04 2.79 2.70 1zwoA3 ASN 53 HD21 -0.20 -0.00 0.03 -0.04 7.03 6.81 1zwoA3 ASN 53 HD22 -0.11 -0.01 -0.05 -0.04 7.74 7.53 1zwoA3 PHE 54 H -0.78 0.03 -0.14 -0.55 8.34 6.90 1zwoA3 PHE 54 HA -0.83 -0.01 0.19 -0.75 4.62 3.21 1zwoA3 PHE 54 HB2 -0.37 0.13 0.01 -0.04 3.15 2.88 1zwoA3 PHE 54 HB3 -1.20 -0.02 0.02 -0.04 3.06 1.82 1zwoA3 PHE 54 HD2 -0.24 0.07 -0.20 -0.04 7.28 6.86 1zwoA3 PHE 54 HE2 -0.04 0.06 -0.17 -0.04 7.38 7.19 1zwoA3 PHE 54 HZ -0.02 -0.06 -0.20 -0.04 7.32 7.00 1zwoA3 SER 55 H 0.03 0.35 -0.32 -0.55 8.46 7.97 1zwoA3 SER 55 HA 0.15 0.17 0.81 -0.75 4.49 4.87 1zwoA3 SER 55 HB2 0.04 0.01 -0.12 -0.04 3.95 3.83 1zwoA3 SER 55 HB3 0.05 -0.12 0.05 -0.04 3.93 3.87 1zwoA3 GLY 56 H 0.08 0.14 0.13 -0.55 8.43 8.23 1zwoA3 GLY 56 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 1zwoA3 GLY 56 HA3 0.14 0.03 0.69 -0.51 4.01 4.36 1zwoA3 HIS 57 H 0.30 0.06 0.20 -0.55 8.41 8.43 1zwoA3 HIS 57 HA -0.10 0.06 0.49 -0.75 4.63 4.33 1zwoA3 HIS 57 HB2 0.19 -0.03 0.13 -0.04 3.26 3.51 1zwoA3 HIS 57 HB3 -0.03 0.09 0.08 -0.04 3.20 3.30 1zwoA3 HIS 57 HD2 0.01 0.05 0.05 -0.04 6.97 7.03 1zwoA3 HIS 57 HE1 0.03 0.02 0.03 -0.04 7.75 7.79 1zwoA3 MET 58 H -0.35 0.13 0.25 -0.55 8.47 7.96 1zwoA3 MET 58 HA -0.54 0.37 1.01 -0.75 4.52 4.60 1zwoA3 MET 58 HB2 -0.82 -0.04 -0.03 -0.04 2.15 1.22 1zwoA3 MET 58 HB3 -0.75 0.06 -0.09 -0.04 2.03 1.21 1zwoA3 MET 58 HG2 -0.38 0.03 0.07 -0.04 2.63 2.31 1zwoA3 MET 58 HG3 -0.39 -0.11 0.27 -0.04 2.56 2.28 1zwoA3 MET 58 HE3 -0.39 -0.04 -0.03 -0.04 2.10 1.60 1zwoA3 TYR 59 H -0.02 0.52 0.30 -0.55 8.29 8.54 1zwoA3 TYR 59 HA 0.02 0.13 0.86 -0.75 4.56 4.82 1zwoA3 TYR 59 HB2 0.69 -0.05 0.01 -0.04 3.06 3.68 1zwoA3 TYR 59 HB3 0.52 0.12 -0.06 -0.04 2.98 3.52 1zwoA3 TYR 59 HD2 0.12 0.02 -0.14 -0.04 7.15 7.11 1zwoA3 TYR 59 HE2 -0.10 -0.06 -0.04 -0.04 6.85 6.60 1zwoA3 ILE 60 H 0.16 0.18 0.12 -0.55 8.25 8.16 1zwoA3 ILE 60 HA 0.09 0.15 0.76 -0.75 4.18 4.43 1zwoA3 ILE 60 HB 0.08 0.02 0.05 -0.04 1.89 2.00 1zwoA3 ILE 60 HG12 -0.03 0.00 -0.06 -0.04 1.49 1.35 1zwoA3 ILE 60 HG13 -0.03 -0.01 -0.13 -0.04 1.21 1.00 1zwoA3 ILE 60 HG23 0.04 -0.02 -0.20 -0.04 0.93 0.71 1zwoA3 ILE 60 HD13 -0.05 -0.00 -0.26 -0.04 0.88 0.53 1zwoA3 LEU 61 H 0.11 0.77 0.30 -0.55 8.37 9.01 1zwoA3 LEU 61 HA 0.08 0.23 0.87 -0.75 4.35 4.78 1zwoA3 LEU 61 HB2 -0.04 0.03 0.00 -0.04 1.64 1.59 1zwoA3 LEU 61 HB3 -0.05 -0.05 -0.01 -0.04 1.64 1.49 1zwoA3 LEU 61 HG -0.14 0.07 -0.15 -0.04 1.64 1.39 1zwoA3 LEU 61 HD13 -0.74 -0.03 -0.17 -0.04 0.93 -0.05 1zwoA3 LEU 61 HD23 -0.87 0.01 -0.11 -0.04 0.89 -0.12 1zwoA3 PRO 62 HA 0.11 -0.03 0.49 -0.51 4.44 4.49 1zwoA3 PRO 62 HB2 0.10 0.10 0.02 -0.04 2.28 2.46 1zwoA3 PRO 62 HB3 0.08 -0.09 0.05 -0.04 2.02 2.02 1zwoA3 PRO 62 HG2 0.18 0.09 -0.00 -0.04 2.03 2.26 1zwoA3 PRO 62 HG3 0.12 0.01 0.01 -0.04 2.03 2.12 1zwoA3 PRO 62 HD2 0.23 0.14 0.14 -0.04 3.68 4.15 1zwoA3 PRO 62 HD3 0.14 0.22 0.01 -0.04 3.65 3.98 1zwoA3 GLN 63 H 0.10 -0.06 0.07 -0.55 8.47 8.04 1zwoA3 GLN 63 HA 0.13 0.05 0.27 -0.75 4.36 4.06 1zwoA3 GLN 63 HB2 0.06 0.14 -0.07 -0.04 2.15 2.24 1zwoA3 GLN 63 HB3 0.09 -0.07 0.06 -0.04 2.02 2.06 1zwoA3 GLN 63 HG2 0.06 -0.15 0.10 -0.04 2.40 2.37 1zwoA3 GLN 63 HG3 0.05 0.04 -0.10 -0.04 2.39 2.34 1zwoA3 GLN 63 HE21 0.04 0.16 0.04 -0.04 6.97 7.18 1zwoA3 GLN 63 HE22 0.03 -0.01 0.06 -0.04 7.69 7.72 1zwoA3 GLY 64 H 0.09 0.49 0.34 -0.55 8.43 8.81 1zwoA3 GLY 64 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1zwoA3 GLY 64 HA3 -0.01 0.14 0.59 -0.51 4.01 4.22 1zwoA3 GLU 65 H -0.19 0.19 0.18 -0.55 8.60 8.23 1zwoA3 GLU 65 HA 0.08 0.07 1.03 -0.75 4.29 4.72 1zwoA3 GLU 65 HB2 -0.08 0.01 -0.02 -0.04 2.09 1.96 1zwoA3 GLU 65 HB3 -0.06 -0.01 0.12 -0.04 1.99 2.00 1zwoA3 GLU 65 HG2 0.24 0.01 -0.22 -0.04 2.34 2.33 1zwoA3 GLU 65 HG3 -0.18 0.00 -0.02 -0.04 2.34 2.10 1zwoA3 TYR 66 H 0.35 0.55 0.28 -0.55 8.29 8.92 1zwoA3 TYR 66 HA 0.08 0.19 0.92 -0.75 4.56 5.00 1zwoA3 TYR 66 HB2 0.07 0.08 0.24 -0.04 3.06 3.41 1zwoA3 TYR 66 HB3 0.11 -0.02 0.03 -0.04 2.98 3.06 1zwoA3 TYR 66 HD2 0.08 -0.01 -0.37 -0.04 7.15 6.81 1zwoA3 TYR 66 HE2 0.08 0.12 -0.17 -0.04 6.85 6.83 1zwoA3 PRO 67 HA -0.96 0.05 0.43 -0.51 4.44 3.46 1zwoA3 PRO 67 HB2 -0.22 -0.01 0.08 -0.04 2.28 2.09 1zwoA3 PRO 67 HB3 -0.24 0.05 0.10 -0.04 2.02 1.88 1zwoA3 PRO 67 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 1zwoA3 PRO 67 HG3 0.08 0.07 0.04 -0.04 2.03 2.18 1zwoA3 PRO 67 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1zwoA3 PRO 67 HD3 0.06 0.29 -0.05 -0.04 3.65 3.91 1zwoA3 GLU 68 H 0.03 0.20 -0.37 -0.55 8.60 7.91 1zwoA3 GLU 68 HA 0.01 0.30 0.75 -0.75 4.29 4.59 1zwoA3 GLU 68 HB2 -0.12 -0.04 -0.04 -0.04 2.09 1.84 1zwoA3 GLU 68 HB3 -0.22 -0.06 0.12 -0.04 1.99 1.79 1zwoA3 GLU 68 HG2 -0.09 0.05 0.23 -0.04 2.34 2.49 1zwoA3 GLU 68 HG3 -0.13 -0.07 -0.47 -0.04 2.34 1.63 1zwoA3 TYR 69 H 0.33 0.39 0.26 -0.55 8.29 8.72 1zwoA3 TYR 69 HA 0.38 0.08 0.28 -0.75 4.56 4.55 1zwoA3 TYR 69 HB2 0.26 0.06 -0.08 -0.04 3.06 3.26 1zwoA3 TYR 69 HB3 0.20 0.08 0.05 -0.04 2.98 3.27 1zwoA3 TYR 69 HD2 -0.01 0.15 -0.09 -0.04 7.15 7.16 1zwoA3 TYR 69 HE2 -0.02 0.06 -0.03 -0.04 6.85 6.81 1zwoA3 GLN 70 H -1.19 0.11 -0.16 -0.55 8.47 6.69 1zwoA3 GLN 70 HA -0.26 0.17 0.35 -0.75 4.36 3.86 1zwoA3 GLN 70 HB2 -0.36 -0.03 -0.02 -0.04 2.15 1.70 1zwoA3 GLN 70 HB3 -0.23 0.06 0.04 -0.04 2.02 1.85 1zwoA3 GLN 70 HG2 -0.42 0.12 -0.01 -0.04 2.40 2.04 1zwoA3 GLN 70 HG3 -1.56 -0.08 0.04 -0.04 2.39 0.74 1zwoA3 GLN 70 HE21 -0.25 -0.04 -0.01 -0.04 6.97 6.63 1zwoA3 GLN 70 HE22 -0.10 0.02 -0.01 -0.04 7.69 7.56 1zwoA3 ARG 71 H -0.05 0.22 -0.65 -0.55 8.46 7.43 1zwoA3 ARG 71 HA 0.05 0.09 0.45 -0.75 4.34 4.17 1zwoA3 ARG 71 HB2 0.04 -0.12 0.11 -0.04 1.90 1.89 1zwoA3 ARG 71 HB3 0.30 0.07 0.06 -0.04 1.80 2.19 1zwoA3 ARG 71 HG2 -0.02 0.03 0.15 -0.04 1.67 1.80 1zwoA3 ARG 71 HG3 0.12 0.05 0.18 -0.04 1.67 1.98 1zwoA3 ARG 71 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1zwoA3 ARG 71 HD3 -0.02 -0.04 0.07 -0.04 3.22 3.19 1zwoA3 TRP 72 H 0.21 0.40 -0.46 -0.55 7.97 7.58 1zwoA3 TRP 72 HA -0.04 0.19 0.72 -0.75 4.62 4.75 1zwoA3 TRP 72 HB2 -0.47 -0.00 -0.04 -0.04 3.23 2.68 1zwoA3 TRP 72 HB3 -0.10 0.02 0.06 -0.04 3.23 3.17 1zwoA3 TRP 72 HD1 -0.19 0.07 -0.02 -0.04 7.22 7.04 1zwoA3 TRP 72 HE1 0.00 -0.06 -0.14 -0.04 10.20 9.96 1zwoA3 TRP 72 HE3 0.01 -0.01 -0.03 -0.04 7.59 7.51 1zwoA3 TRP 72 HZ2 0.04 0.01 -0.15 -0.04 7.44 7.30 1zwoA3 TRP 72 HZ3 0.00 0.13 -0.02 -0.04 7.13 7.20 1zwoA3 TRP 72 HH2 -0.01 0.06 -0.10 -0.04 7.19 7.10 1zwoA3 MET 73 H -0.12 0.28 -0.49 -0.55 8.47 7.60 1zwoA3 MET 73 HA -0.27 0.03 0.29 -0.75 4.52 3.82 1zwoA3 MET 73 HB2 -0.46 0.15 0.08 -0.04 2.15 1.88 1zwoA3 MET 73 HB3 -0.21 -0.07 0.13 -0.04 2.03 1.83 1zwoA3 MET 73 HG2 -0.08 0.05 -0.11 -0.04 2.63 2.45 1zwoA3 MET 73 HG3 -0.06 -0.00 -0.62 -0.04 2.56 1.83 1zwoA3 MET 73 HE3 0.05 0.00 -0.03 -0.04 2.10 2.08 1zwoA3 GLY 74 H -0.71 0.23 -0.46 -0.55 8.43 6.94 1zwoA3 GLY 74 HA2 -2.18 0.03 0.31 -0.51 4.01 1.66 1zwoA3 GLY 74 HA3 -1.21 0.03 0.16 -0.51 4.01 2.47 1zwoA3 LEU 75 H -0.53 0.10 0.18 -0.55 8.37 7.57 1zwoA3 LEU 75 HA -0.17 0.14 0.54 -0.75 4.35 4.11 1zwoA3 LEU 75 HB2 -0.25 -0.05 0.09 -0.04 1.64 1.39 1zwoA3 LEU 75 HB3 -0.18 -0.01 0.10 -0.04 1.64 1.52 1zwoA3 LEU 75 HG -0.19 0.00 0.13 -0.04 1.64 1.53 1zwoA3 LEU 75 HD13 -0.41 -0.02 0.05 -0.04 0.93 0.51 1zwoA3 LEU 75 HD23 -0.09 0.05 -0.05 -0.04 0.89 0.76 1zwoA3 ASN 76 H -0.14 0.15 0.02 -0.55 8.53 8.01 1zwoA3 ASN 76 HA -0.20 0.16 0.45 -0.75 4.76 4.41 1zwoA3 ASN 76 HB2 -0.05 -0.04 -0.03 -0.04 2.88 2.72 1zwoA3 ASN 76 HB3 -0.08 -0.10 0.15 -0.04 2.79 2.72 1zwoA3 ASN 76 HD21 -0.06 0.00 0.04 -0.04 7.03 6.97 1zwoA3 ASN 76 HD22 -0.09 -0.07 0.09 -0.04 7.74 7.62 1zwoA3 ASP 77 H -0.12 0.16 0.07 -0.55 8.40 7.96 1zwoA3 ASP 77 HA 0.12 0.29 0.74 -0.75 4.63 5.03 1zwoA3 ASP 77 HB2 0.01 -0.08 0.00 -0.04 2.71 2.60 1zwoA3 ASP 77 HB3 -0.16 -0.04 0.01 -0.04 2.70 2.47 1zwoA3 ARG 78 H 0.07 0.03 -0.47 -0.55 8.46 7.53 1zwoA3 ARG 78 HA 0.05 0.14 0.78 -0.75 4.34 4.55 1zwoA3 ARG 78 HB2 0.06 -0.09 0.12 -0.04 1.90 1.95 1zwoA3 ARG 78 HB3 0.06 0.15 0.01 -0.04 1.80 1.99 1zwoA3 ARG 78 HG2 0.02 0.11 -0.01 -0.04 1.67 1.75 1zwoA3 ARG 78 HG3 0.01 -0.16 -0.10 -0.04 1.67 1.38 1zwoA3 ARG 78 HD2 0.03 0.05 -0.00 -0.04 3.22 3.25 1zwoA3 ARG 78 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1zwoA3 LEU 79 H 0.05 0.22 0.06 -0.55 8.37 8.15 1zwoA3 LEU 79 HA 0.13 0.27 0.79 -0.75 4.35 4.78 1zwoA3 LEU 79 HB2 -0.02 -0.04 -0.08 -0.04 1.64 1.46 1zwoA3 LEU 79 HB3 -0.02 -0.03 -0.12 -0.04 1.64 1.42 1zwoA3 LEU 79 HG 0.13 -0.05 -0.80 -0.04 1.64 0.88 1zwoA3 LEU 79 HD13 -0.28 -0.02 -0.20 -0.04 0.93 0.38 1zwoA3 LEU 79 HD23 0.19 0.04 -0.18 -0.04 0.89 0.91 1zwoA3 GLY 80 H 0.10 0.48 -0.15 -0.55 8.43 8.31 1zwoA3 GLY 80 HA2 0.01 0.11 0.76 -0.51 4.01 4.38 1zwoA3 GLY 80 HA3 0.02 -0.02 0.07 -0.51 4.01 3.56 1zwoA3 SER 81 H 0.09 0.35 0.05 -0.55 8.46 8.40 1zwoA3 SER 81 HA -0.01 0.10 0.53 -0.75 4.49 4.35 1zwoA3 SER 81 HB2 -0.19 0.11 0.23 -0.04 3.95 4.05 1zwoA3 SER 81 HB3 -0.23 0.14 -0.14 -0.04 3.93 3.66 1zwoA3 CYS 82 H 0.17 0.58 0.34 -0.55 8.50 9.04 1zwoA3 CYS 82 HA 0.32 0.28 0.94 -0.75 4.58 5.36 1zwoA3 CYS 82 HB2 0.24 0.05 -0.04 -0.04 2.97 3.18 1zwoA3 CYS 82 HB3 0.03 0.01 -0.21 -0.04 2.97 2.76 1zwoA3 ARG 83 H 0.27 0.74 0.32 -0.55 8.46 9.24 1zwoA3 ARG 83 HA 0.08 0.00 0.87 -0.75 4.34 4.54 1zwoA3 ARG 83 HB2 -0.12 0.01 0.00 -0.04 1.90 1.75 1zwoA3 ARG 83 HB3 -0.25 0.06 -0.01 -0.04 1.80 1.56 1zwoA3 ARG 83 HG2 -0.40 0.02 -0.17 -0.04 1.67 1.08 1zwoA3 ARG 83 HG3 -0.46 -0.05 -0.44 -0.04 1.67 0.68 1zwoA3 ARG 83 HD2 -3.25 0.00 -0.13 -0.04 3.22 -0.19 1zwoA3 ARG 83 HD3 -0.83 0.04 -0.10 -0.04 3.22 2.28 1zwoA3 ALA 84 H -0.29 0.07 0.09 -0.55 8.40 7.72 1zwoA3 ALA 84 HA -1.37 0.12 0.61 -0.75 4.34 2.94 1zwoA3 ALA 84 HB3 -1.39 0.01 -0.02 -0.04 1.41 -0.04 1zwoA3 VAL 85 H -0.62 0.81 0.42 -0.55 8.24 8.30 1zwoA3 VAL 85 HA -0.29 0.08 0.64 -0.75 4.13 3.82 1zwoA3 VAL 85 HB -0.17 -0.06 -0.05 -0.04 2.12 1.79 1zwoA3 VAL 85 HG13 -0.07 0.02 -0.20 -0.04 0.97 0.68 1zwoA3 VAL 85 HG23 -0.09 -0.00 -0.28 -0.04 0.95 0.53 1zwoA3 HIS 86 H -0.19 0.17 0.12 -0.55 8.41 7.97 1zwoA3 HIS 86 HA -0.12 0.09 0.70 -0.75 4.63 4.54 1zwoA3 HIS 86 HB2 -0.07 -0.02 0.10 -0.04 3.26 3.24 1zwoA3 HIS 86 HB3 -0.06 0.04 -0.03 -0.04 3.20 3.10 1zwoA3 HIS 86 HD2 -0.12 0.01 -0.03 -0.04 6.97 6.79 1zwoA3 HIS 86 HE1 -0.10 -0.02 0.01 -0.04 7.75 7.59 1zwoA3 LEU 87 H 0.03 0.16 0.16 -0.55 8.37 8.17 1zwoA3 LEU 87 HA 0.00 0.14 0.70 -0.75 4.35 4.44 1zwoA3 LEU 87 HB2 -0.00 -0.01 -0.04 -0.04 1.64 1.55 1zwoA3 LEU 87 HB3 -0.01 -0.04 -0.10 -0.04 1.64 1.45 1zwoA3 LEU 87 HG -0.03 0.07 0.05 -0.04 1.64 1.70 1zwoA3 LEU 87 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1zwoA3 LEU 87 HD23 -0.04 0.01 -0.42 -0.04 0.89 0.40 1zwoA3 SER 88 H 0.01 0.17 0.11 -0.55 8.46 8.20 1zwoA3 SER 88 HA 0.01 0.20 0.85 -0.75 4.49 4.80 1zwoA3 SER 88 HB2 0.02 -0.08 0.10 -0.04 3.95 3.95 1zwoA3 SER 88 HB3 0.02 0.03 -0.06 -0.04 3.93 3.87 1zwoA3 SER 89 H 0.00 0.28 0.14 -0.55 8.46 8.34 1zwoA3 SER 89 HA -0.00 0.11 0.92 -0.75 4.49 4.76 1zwoA3 SER 89 HB2 -0.00 0.04 0.03 -0.04 3.95 3.97 1zwoA3 SER 89 HB3 -0.01 -0.09 -0.03 -0.04 3.93 3.76 1zwoA3 GLY 90 H 0.01 0.05 0.08 -0.55 8.43 8.03 1zwoA3 GLY 90 HA2 0.01 0.17 0.64 -0.51 4.01 4.32 1zwoA3 GLY 90 HA3 0.02 0.01 0.24 -0.51 4.01 3.77 1zwoA3 GLY 91 H 0.03 0.01 -0.03 -0.55 8.43 7.89 1zwoA3 GLY 91 HA2 0.02 0.14 0.52 -0.51 4.01 4.19 1zwoA3 GLY 91 HA3 0.03 0.04 0.37 -0.51 4.01 3.93 1zwoA3 GLN 92 H 0.06 0.20 0.08 -0.55 8.47 8.26 1zwoA3 GLN 92 HA 0.07 0.14 0.95 -0.75 4.36 4.77 1zwoA3 GLN 92 HB2 0.06 -0.02 -0.04 -0.04 2.15 2.12 1zwoA3 GLN 92 HB3 0.08 -0.00 0.10 -0.04 2.02 2.16 1zwoA3 GLN 92 HG2 0.10 -0.04 -0.01 -0.04 2.40 2.41 1zwoA3 GLN 92 HG3 0.15 0.22 -0.11 -0.04 2.39 2.61 1zwoA3 GLN 92 HE21 0.05 -0.01 0.03 -0.04 6.97 6.99 1zwoA3 GLN 92 HE22 0.05 -0.04 -0.03 -0.04 7.69 7.63 1zwoA3 ALA 93 H 0.09 0.12 0.09 -0.55 8.40 8.15 1zwoA3 ALA 93 HA 0.26 0.04 0.17 -0.75 4.34 4.05 1zwoA3 ALA 93 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1zwoA3 LYS 94 H 0.39 0.28 0.20 -0.55 8.42 8.74 1zwoA3 LYS 94 HA 0.17 0.20 0.89 -0.75 4.32 4.82 1zwoA3 LYS 94 HB2 0.12 0.06 -0.17 -0.04 1.87 1.83 1zwoA3 LYS 94 HB3 0.07 -0.04 -0.00 -0.04 1.79 1.77 1zwoA3 LYS 94 HG2 -0.02 -0.00 -0.25 -0.04 1.46 1.15 1zwoA3 LYS 94 HG3 0.05 0.02 -0.09 -0.04 1.46 1.40 1zwoA3 LYS 94 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.53 1zwoA3 LYS 94 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.59 1zwoA3 LYS 94 HE2 0.01 -0.01 -0.11 -0.04 2.99 2.84 1zwoA3 LYS 94 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1zwoA3 ILE 95 H -0.33 0.60 0.27 -0.55 8.25 8.24 1zwoA3 ILE 95 HA -0.36 0.14 0.94 -0.75 4.18 4.15 1zwoA3 ILE 95 HB -1.46 -0.02 -0.19 -0.04 1.89 0.18 1zwoA3 ILE 95 HG12 -0.60 -0.03 -0.50 -0.04 1.49 0.31 1zwoA3 ILE 95 HG13 -0.37 0.03 -0.23 -0.04 1.21 0.60 1zwoA3 ILE 95 HG23 -1.57 -0.01 -0.08 -0.04 0.93 -0.77 1zwoA3 ILE 95 HD13 -0.68 -0.01 -0.24 -0.04 0.88 -0.09 1zwoA3 GLN 96 H -0.15 0.44 0.18 -0.55 8.47 8.39 1zwoA3 GLN 96 HA -0.09 0.26 1.12 -0.75 4.36 4.89 1zwoA3 GLN 96 HB2 0.03 0.03 0.03 -0.04 2.15 2.19 1zwoA3 GLN 96 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.93 1zwoA3 GLN 96 HG2 0.06 -0.05 0.29 -0.04 2.40 2.67 1zwoA3 GLN 96 HG3 0.35 -0.00 -0.26 -0.04 2.39 2.44 1zwoA3 GLN 96 HE21 0.03 -0.00 -0.06 -0.04 6.97 6.90 1zwoA3 GLN 96 HE22 0.02 -0.00 -0.07 -0.04 7.69 7.60 1zwoA3 VAL 97 H -0.06 0.63 0.36 -0.55 8.24 8.63 1zwoA3 VAL 97 HA 0.12 0.15 1.08 -0.75 4.13 4.73 1zwoA3 VAL 97 HB 0.05 0.05 0.01 -0.04 2.12 2.18 1zwoA3 VAL 97 HG13 -0.12 -0.02 -0.31 -0.04 0.97 0.47 1zwoA3 VAL 97 HG23 -0.15 0.03 -0.02 -0.04 0.95 0.77 1zwoA3 PHE 98 H 0.27 0.88 0.41 -0.55 8.34 9.35 1zwoA3 PHE 98 HA 0.05 0.27 0.96 -0.75 4.62 5.15 1zwoA3 PHE 98 HB2 0.02 -0.03 -0.02 -0.04 3.15 3.08 1zwoA3 PHE 98 HB3 0.02 0.14 -0.03 -0.04 3.06 3.15 1zwoA3 PHE 98 HD2 0.08 -0.02 -0.62 -0.04 7.28 6.68 1zwoA3 PHE 98 HE2 0.03 0.02 -0.23 -0.04 7.38 7.16 1zwoA3 PHE 98 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 1zwoA3 GLU 99 H 0.07 0.55 0.23 -0.55 8.60 8.90 1zwoA3 GLU 99 HA 0.14 0.09 0.55 -0.75 4.29 4.31 1zwoA3 GLU 99 HB2 0.09 0.08 0.23 -0.04 2.09 2.46 1zwoA3 GLU 99 HB3 0.06 -0.13 0.21 -0.04 1.99 2.09 1zwoA3 GLU 99 HG2 0.10 0.07 0.16 -0.04 2.34 2.62 1zwoA3 GLU 99 HG3 0.07 -0.02 0.09 -0.04 2.34 2.44 1zwoA3 LYS 100 H 0.13 0.52 0.07 -0.55 8.42 8.60 1zwoA3 LYS 100 HA -0.18 0.14 0.85 -0.75 4.32 4.37 1zwoA3 LYS 100 HB2 0.03 0.00 -0.34 -0.04 1.87 1.52 1zwoA3 LYS 100 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.67 1zwoA3 LYS 100 HG2 -0.09 0.05 -0.11 -0.04 1.46 1.27 1zwoA3 LYS 100 HG3 -0.00 -0.13 -0.26 -0.04 1.46 1.02 1zwoA3 LYS 100 HD2 0.02 -0.07 -0.23 -0.04 1.69 1.37 1zwoA3 LYS 100 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.57 1zwoA3 LYS 100 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1zwoA3 LYS 100 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.93 1zwoA3 GLY 101 H -0.08 0.07 0.10 -0.55 8.43 7.97 1zwoA3 GLY 101 HA2 -0.08 0.22 0.32 -0.51 4.01 3.96 1zwoA3 GLY 101 HA3 -0.05 -0.00 0.36 -0.51 4.01 3.80 1zwoA3 ASP 102 H -0.34 0.87 0.35 -0.55 8.40 8.73 1zwoA3 ASP 102 HA -0.46 -0.05 0.35 -0.75 4.63 3.71 1zwoA3 ASP 102 HB2 -0.08 0.17 -0.01 -0.04 2.71 2.75 1zwoA3 ASP 102 HB3 -0.06 -0.02 0.12 -0.04 2.70 2.70 1zwoA3 PHE 103 H -0.84 0.09 -0.19 -0.55 8.34 6.85 1zwoA3 PHE 103 HA -1.04 -0.02 0.16 -0.75 4.62 2.97 1zwoA3 PHE 103 HB2 -0.44 0.16 0.04 -0.04 3.15 2.87 1zwoA3 PHE 103 HB3 -1.36 -0.03 0.02 -0.04 3.06 1.65 1zwoA3 PHE 103 HD2 -0.51 0.06 -0.27 -0.04 7.28 6.51 1zwoA3 PHE 103 HE2 -0.21 0.01 -0.26 -0.04 7.38 6.88 1zwoA3 PHE 103 HZ -0.22 -0.07 -0.53 -0.04 7.32 6.45 1zwoA3 ASN 104 H 0.07 0.30 -0.32 -0.55 8.53 8.03 1zwoA3 ASN 104 HA 0.20 0.19 0.77 -0.75 4.76 5.16 1zwoA3 ASN 104 HB2 0.03 0.10 -0.15 -0.04 2.88 2.82 1zwoA3 ASN 104 HB3 0.02 0.08 -0.16 -0.04 2.79 2.69 1zwoA3 ASN 104 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1zwoA3 ASN 104 HD22 -0.00 -0.01 -0.10 -0.04 7.74 7.59 1zwoA3 GLY 105 H 0.10 0.14 0.11 -0.55 8.43 8.23 1zwoA3 GLY 105 HA2 0.03 0.03 0.32 -0.51 4.01 3.89 1zwoA3 GLY 105 HA3 0.06 0.04 0.71 -0.51 4.01 4.31 1zwoA3 GLN 106 H 0.01 0.08 0.19 -0.55 8.47 8.22 1zwoA3 GLN 106 HA -0.15 0.09 0.56 -0.75 4.36 4.11 1zwoA3 GLN 106 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 1zwoA3 GLN 106 HB3 0.07 -0.00 0.09 -0.04 2.02 2.14 1zwoA3 GLN 106 HG2 -0.06 0.03 -0.01 -0.04 2.40 2.33 1zwoA3 GLN 106 HG3 -0.55 0.12 -0.01 -0.04 2.39 1.90 1zwoA3 GLN 106 HE21 -0.10 -0.02 0.04 -0.04 6.97 6.85 1zwoA3 GLN 106 HE22 -0.22 0.05 0.05 -0.04 7.69 7.52 1zwoA3 MET 107 H -0.41 0.14 0.21 -0.55 8.47 7.86 1zwoA3 MET 107 HA -0.76 0.33 0.99 -0.75 4.52 4.33 1zwoA3 MET 107 HB2 -1.64 0.04 -0.12 -0.04 2.15 0.40 1zwoA3 MET 107 HB3 -0.49 -0.04 0.06 -0.04 2.03 1.52 1zwoA3 MET 107 HG2 -0.66 0.07 -0.05 -0.04 2.63 1.95 1zwoA3 MET 107 HG3 -0.43 -0.03 -0.14 -0.04 2.56 1.92 1zwoA3 MET 107 HE3 -0.06 -0.00 -0.10 -0.04 2.10 1.90 1zwoA3 TYR 108 H -0.20 0.57 0.32 -0.55 8.29 8.42 1zwoA3 TYR 108 HA -0.03 0.14 0.88 -0.75 4.56 4.80 1zwoA3 TYR 108 HB2 -0.25 -0.02 0.06 -0.04 3.06 2.81 1zwoA3 TYR 108 HB3 0.01 0.02 -0.04 -0.04 2.98 2.93 1zwoA3 TYR 108 HD2 0.09 -0.00 -0.11 -0.04 7.15 7.09 1zwoA3 TYR 108 HE2 0.10 -0.02 -0.05 -0.04 6.85 6.84 1zwoA3 GLU 109 H 0.12 0.20 0.17 -0.55 8.60 8.54 1zwoA3 GLU 109 HA -0.02 0.21 1.04 -0.75 4.29 4.77 1zwoA3 GLU 109 HB2 -0.01 -0.02 -0.05 -0.04 2.09 1.97 1zwoA3 GLU 109 HB3 0.04 -0.01 0.09 -0.04 1.99 2.06 1zwoA3 GLU 109 HG2 0.02 0.01 -0.18 -0.04 2.34 2.15 1zwoA3 GLU 109 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.26 1zwoA3 THR 110 H -0.05 0.69 0.34 -0.55 8.28 8.71 1zwoA3 THR 110 HA 0.14 0.09 0.77 -0.75 4.39 4.63 1zwoA3 THR 110 HB 0.31 0.06 -0.23 -0.04 4.32 4.42 1zwoA3 THR 110 HG23 0.01 0.04 -0.10 -0.04 1.22 1.12 1zwoA3 THR 111 H 0.17 0.14 0.16 -0.55 8.28 8.21 1zwoA3 THR 111 HA 0.31 0.27 0.91 -0.75 4.39 5.13 1zwoA3 THR 111 HB 0.20 0.01 0.16 -0.04 4.32 4.65 1zwoA3 THR 111 HG23 0.12 0.00 -0.12 -0.04 1.22 1.19 1zwoA3 GLU 112 H 0.32 0.03 -0.02 -0.55 8.60 8.39 1zwoA3 GLU 112 HA 0.30 0.16 0.89 -0.75 4.29 4.88 1zwoA3 GLU 112 HB2 0.23 0.02 0.03 -0.04 2.09 2.33 1zwoA3 GLU 112 HB3 0.18 0.01 0.12 -0.04 1.99 2.26 1zwoA3 GLU 112 HG2 0.15 0.10 -0.13 -0.04 2.34 2.42 1zwoA3 GLU 112 HG3 0.17 -0.14 -0.17 -0.04 2.34 2.17 1zwoA3 ASP 113 H 0.23 0.07 0.16 -0.55 8.40 8.31 1zwoA3 ASP 113 HA 0.66 0.10 0.45 -0.75 4.63 5.08 1zwoA3 ASP 113 HB2 0.14 0.08 0.05 -0.04 2.71 2.94 1zwoA3 ASP 113 HB3 0.10 -0.14 0.22 -0.04 2.70 2.85 1zwoA3 CYS 114 H 0.05 0.58 0.27 -0.55 8.50 8.85 1zwoA3 CYS 114 HA 0.01 0.21 0.85 -0.75 4.58 4.90 1zwoA3 CYS 114 HB2 -0.06 0.10 -0.13 -0.04 2.97 2.83 1zwoA3 CYS 114 HB3 -1.83 -0.08 0.09 -0.04 2.97 1.11 1zwoA3 PRO 115 HA -0.40 0.06 0.54 -0.51 4.44 4.13 1zwoA3 PRO 115 HB2 -0.23 0.01 0.03 -0.04 2.28 2.06 1zwoA3 PRO 115 HB3 -0.24 0.06 0.09 -0.04 2.02 1.89 1zwoA3 PRO 115 HG2 -0.07 0.04 0.09 -0.04 2.03 2.05 1zwoA3 PRO 115 HG3 -0.01 0.08 0.06 -0.04 2.03 2.12 1zwoA3 PRO 115 HD2 -0.04 0.11 0.21 -0.04 3.68 3.92 1zwoA3 PRO 115 HD3 0.06 0.24 0.06 -0.04 3.65 3.97 1zwoA3 SER 116 H -0.12 0.19 -0.08 -0.55 8.46 7.90 1zwoA3 SER 116 HA -0.10 0.32 0.89 -0.75 4.49 4.84 1zwoA3 SER 116 HB2 -0.11 0.09 0.01 -0.04 3.95 3.91 1zwoA3 SER 116 HB3 -0.10 0.01 0.12 -0.04 3.93 3.92 1zwoA3 ILE 117 H -0.05 0.75 0.19 -0.55 8.25 8.59 1zwoA3 ILE 117 HA 0.22 0.03 0.39 -0.75 4.18 4.05 1zwoA3 ILE 117 HB 0.03 0.11 0.09 -0.04 1.89 2.07 1zwoA3 ILE 117 HG12 0.09 -0.04 -0.18 -0.04 1.49 1.31 1zwoA3 ILE 117 HG13 -0.10 0.12 -0.35 -0.04 1.21 0.85 1zwoA3 ILE 117 HG23 0.07 0.02 -0.19 -0.04 0.93 0.78 1zwoA3 ILE 117 HD13 0.13 -0.01 -0.52 -0.04 0.88 0.44 1zwoA3 MET 118 H -0.01 0.14 -0.04 -0.55 8.47 8.01 1zwoA3 MET 118 HA -0.00 0.01 0.47 -0.75 4.52 4.24 1zwoA3 MET 118 HB2 -0.00 0.13 0.10 -0.04 2.15 2.34 1zwoA3 MET 118 HB3 -0.03 -0.06 0.03 -0.04 2.03 1.93 1zwoA3 MET 118 HG2 -0.01 -0.01 -0.18 -0.04 2.63 2.40 1zwoA3 MET 118 HG3 0.02 0.00 -0.23 -0.04 2.56 2.31 1zwoA3 MET 118 HE3 -0.01 -0.01 -0.07 -0.04 2.10 1.98 1zwoA3 GLU 119 H -0.08 0.04 -0.30 -0.55 8.60 7.71 1zwoA3 GLU 119 HA -0.15 0.10 0.44 -0.75 4.29 3.92 1zwoA3 GLU 119 HB2 -0.11 0.02 0.11 -0.04 2.09 2.07 1zwoA3 GLU 119 HB3 -0.11 0.03 0.00 -0.04 1.99 1.87 1zwoA3 GLU 119 HG2 -0.07 -0.09 0.00 -0.04 2.34 2.15 1zwoA3 GLU 119 HG3 -0.07 0.00 0.02 -0.04 2.34 2.25 1zwoA3 GLN 120 H -0.17 0.33 -0.16 -0.55 8.47 7.92 1zwoA3 GLN 120 HA -0.40 0.09 0.57 -0.75 4.36 3.86 1zwoA3 GLN 120 HB2 -0.26 -0.05 0.09 -0.04 2.15 1.89 1zwoA3 GLN 120 HB3 -0.31 -0.01 0.12 -0.04 2.02 1.78 1zwoA3 GLN 120 HG2 -2.39 0.02 -0.29 -0.04 2.40 -0.30 1zwoA3 GLN 120 HG3 -0.61 0.00 0.03 -0.04 2.39 1.77 1zwoA3 GLN 120 HE21 0.16 0.00 -0.06 -0.04 6.97 7.03 1zwoA3 GLN 120 HE22 -0.26 0.01 -0.04 -0.04 7.69 7.35 1zwoA3 PHE 121 H -0.09 0.55 0.07 -0.55 8.34 8.32 1zwoA3 PHE 121 HA -0.26 0.18 0.78 -0.75 4.62 4.57 1zwoA3 PHE 121 HB2 -0.22 0.01 0.00 -0.04 3.15 2.90 1zwoA3 PHE 121 HB3 -0.70 -0.02 0.06 -0.04 3.06 2.35 1zwoA3 PHE 121 HD2 -0.52 0.07 0.03 -0.04 7.28 6.82 1zwoA3 PHE 121 HE2 0.07 -0.02 -0.11 -0.04 7.38 7.28 1zwoA3 PHE 121 HZ 0.15 -0.01 -0.14 -0.04 7.32 7.29 1zwoA3 HIS 122 H -0.42 0.27 -0.20 -0.55 8.41 7.51 1zwoA3 HIS 122 HA 0.01 0.14 0.37 -0.75 4.63 4.39 1zwoA3 HIS 122 HB2 0.02 0.12 0.13 -0.04 3.26 3.50 1zwoA3 HIS 122 HB3 0.01 -0.09 0.14 -0.04 3.20 3.22 1zwoA3 HIS 122 HD2 -0.02 -0.05 -0.02 -0.04 6.97 6.83 1zwoA3 HIS 122 HE1 -0.08 0.01 -0.06 -0.04 7.75 7.58 1zwoA3 LEU 123 H 0.06 0.11 -0.29 -0.55 8.37 7.70 1zwoA3 LEU 123 HA 0.08 0.14 0.85 -0.75 4.35 4.67 1zwoA3 LEU 123 HB2 0.05 -0.05 -0.12 -0.04 1.64 1.48 1zwoA3 LEU 123 HB3 0.05 0.07 -0.13 -0.04 1.64 1.59 1zwoA3 LEU 123 HG 0.11 0.16 -0.22 -0.04 1.64 1.65 1zwoA3 LEU 123 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.80 1zwoA3 LEU 123 HD23 0.11 0.02 0.09 -0.04 0.89 1.06 1zwoA3 ARG 124 H 0.06 0.16 0.16 -0.55 8.46 8.28 1zwoA3 ARG 124 HA 0.03 0.11 0.68 -0.75 4.34 4.40 1zwoA3 ARG 124 HB2 0.05 0.00 0.06 -0.04 1.90 1.97 1zwoA3 ARG 124 HB3 0.03 -0.00 0.06 -0.04 1.80 1.84 1zwoA3 ARG 124 HG2 0.03 0.01 -0.09 -0.04 1.67 1.57 1zwoA3 ARG 124 HG3 0.05 0.03 -0.05 -0.04 1.67 1.65 1zwoA3 ARG 124 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1zwoA3 ARG 124 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 1zwoA3 GLU 125 H 0.07 0.08 0.07 -0.55 8.60 8.27 1zwoA3 GLU 125 HA -0.00 0.14 0.72 -0.75 4.29 4.40 1zwoA3 GLU 125 HB2 0.14 -0.06 -0.08 -0.04 2.09 2.05 1zwoA3 GLU 125 HB3 -0.02 0.10 -0.03 -0.04 1.99 2.00 1zwoA3 GLU 125 HG2 0.00 0.15 -0.08 -0.04 2.34 2.37 1zwoA3 GLU 125 HG3 0.05 -0.16 -0.58 -0.04 2.34 1.61 1zwoA3 ILE 126 H -0.04 0.63 0.25 -0.55 8.25 8.54 1zwoA3 ILE 126 HA 0.15 0.17 0.86 -0.75 4.18 4.60 1zwoA3 ILE 126 HB 0.08 -0.00 0.00 -0.04 1.89 1.93 1zwoA3 ILE 126 HG12 0.06 0.03 -0.17 -0.04 1.49 1.38 1zwoA3 ILE 126 HG13 0.04 -0.05 -0.60 -0.04 1.21 0.56 1zwoA3 ILE 126 HG23 0.23 0.00 -0.14 -0.04 0.93 0.98 1zwoA3 ILE 126 HD13 0.06 -0.02 -0.18 -0.04 0.88 0.70 1zwoA3 HIS 127 H 0.25 0.49 0.14 -0.55 8.41 8.74 1zwoA3 HIS 127 HA 0.03 0.09 0.79 -0.75 4.63 4.78 1zwoA3 HIS 127 HB2 0.01 0.09 -0.49 -0.04 3.26 2.83 1zwoA3 HIS 127 HB3 -0.03 -0.14 -0.12 -0.04 3.20 2.87 1zwoA3 HIS 127 HD2 -0.01 -0.08 0.06 -0.04 6.97 6.90 1zwoA3 HIS 127 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 1zwoA3 SER 128 H 0.10 0.37 0.09 -0.55 8.46 8.48 1zwoA3 SER 128 HA -0.28 0.10 0.32 -0.75 4.49 3.88 1zwoA3 SER 128 HB2 -0.83 0.03 0.11 -0.04 3.95 3.22 1zwoA3 SER 128 HB3 -0.48 0.15 0.05 -0.04 3.93 3.61 1zwoA3 CYS 129 H -0.24 0.62 0.28 -0.55 8.50 8.61 1zwoA3 CYS 129 HA 0.18 0.05 0.65 -0.75 4.58 4.71 1zwoA3 CYS 129 HB2 -0.03 0.18 0.10 -0.04 2.97 3.18 1zwoA3 CYS 129 HB3 -0.06 0.01 -0.27 -0.04 2.97 2.60 1zwoA3 LYS 130 H 0.09 0.51 0.22 -0.55 8.42 8.69 1zwoA3 LYS 130 HA -0.02 0.15 1.13 -0.75 4.32 4.84 1zwoA3 LYS 130 HB2 -0.12 -0.03 -0.05 -0.04 1.87 1.63 1zwoA3 LYS 130 HB3 -0.07 -0.02 0.09 -0.04 1.79 1.75 1zwoA3 LYS 130 HG2 -0.14 0.10 -0.12 -0.04 1.46 1.26 1zwoA3 LYS 130 HG3 -0.25 -0.07 0.01 -0.04 1.46 1.10 1zwoA3 LYS 130 HD2 -0.42 -0.00 -0.08 -0.04 1.69 1.15 1zwoA3 LYS 130 HD3 -0.18 0.00 -0.10 -0.04 1.68 1.36 1zwoA3 LYS 130 HE2 -0.19 0.02 -0.11 -0.04 2.99 2.66 1zwoA3 LYS 130 HE3 -0.39 -0.02 -0.08 -0.04 2.99 2.47 1zwoA3 VAL 131 H -0.00 0.59 0.31 -0.55 8.24 8.59 1zwoA3 VAL 131 HA -0.11 0.18 1.02 -0.75 4.13 4.48 1zwoA3 VAL 131 HB 0.15 0.01 0.17 -0.04 2.12 2.40 1zwoA3 VAL 131 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.71 1zwoA3 VAL 131 HG23 -0.04 -0.03 -0.18 -0.04 0.95 0.66 1zwoA3 VAL 132 H 0.01 0.48 0.09 -0.55 8.24 8.27 1zwoA3 VAL 132 HA 0.04 0.03 0.73 -0.75 4.13 4.18 1zwoA3 VAL 132 HB -0.01 0.00 0.10 -0.04 2.12 2.17 1zwoA3 VAL 132 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 1zwoA3 VAL 132 HG23 -0.05 0.02 -0.46 -0.04 0.95 0.42 1zwoA3 GLU 133 H 0.17 0.24 -0.11 -0.55 8.60 8.35 1zwoA3 GLU 133 HA 0.10 -0.03 0.41 -0.75 4.29 4.03 1zwoA3 GLU 133 HB2 0.12 0.05 -0.30 -0.04 2.09 1.92 1zwoA3 GLU 133 HB3 0.19 -0.09 0.24 -0.04 1.99 2.29 1zwoA3 GLU 133 HG2 0.06 0.13 0.31 -0.04 2.34 2.80 1zwoA3 GLU 133 HG3 0.07 -0.01 0.11 -0.04 2.34 2.47 1zwoA3 GLY 134 H 0.10 0.09 0.08 -0.55 8.43 8.15 1zwoA3 GLY 134 HA2 0.05 0.06 0.36 -0.51 4.01 3.97 1zwoA3 GLY 134 HA3 0.06 0.08 0.49 -0.51 4.01 4.13 1zwoA3 THR 135 H -0.07 0.16 0.28 -0.55 8.28 8.10 1zwoA3 THR 135 HA 0.19 0.24 0.93 -0.75 4.39 4.99 1zwoA3 THR 135 HB -0.02 -0.09 0.14 -0.04 4.32 4.31 1zwoA3 THR 135 HG23 0.09 0.03 0.02 -0.04 1.22 1.32 1zwoA3 TRP 136 H 0.35 0.62 0.28 -0.55 7.97 8.67 1zwoA3 TRP 136 HA 0.12 0.19 0.96 -0.75 4.62 5.13 1zwoA3 TRP 136 HB2 0.15 -0.01 -0.08 -0.04 3.23 3.25 1zwoA3 TRP 136 HB3 0.14 0.02 -0.17 -0.04 3.23 3.19 1zwoA3 TRP 136 HD1 0.08 0.02 -0.55 -0.04 7.22 6.73 1zwoA3 TRP 136 HE1 0.05 0.06 -0.25 -0.04 10.20 10.02 1zwoA3 TRP 136 HE3 0.20 0.00 -0.39 -0.04 7.59 7.36 1zwoA3 TRP 136 HZ2 0.07 0.23 -0.52 -0.04 7.44 7.18 1zwoA3 TRP 136 HZ3 0.37 0.02 -0.44 -0.04 7.13 7.04 1zwoA3 TRP 136 HH2 0.14 -0.02 -0.70 -0.04 7.19 6.58 1zwoA3 ILE 137 H 0.33 0.63 0.35 -0.55 8.25 9.01 1zwoA3 ILE 137 HA 0.07 0.33 1.14 -0.75 4.18 4.97 1zwoA3 ILE 137 HB 0.10 -0.07 0.05 -0.04 1.89 1.93 1zwoA3 ILE 137 HG12 0.02 0.01 -0.18 -0.04 1.49 1.30 1zwoA3 ILE 137 HG13 0.05 -0.04 -0.20 -0.04 1.21 0.98 1zwoA3 ILE 137 HG23 -0.47 0.02 -0.12 -0.04 0.93 0.32 1zwoA3 ILE 137 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 1zwoA3 PHE 138 H -0.20 0.47 0.34 -0.55 8.34 8.40 1zwoA3 PHE 138 HA 0.19 0.23 1.12 -0.75 4.62 5.41 1zwoA3 PHE 138 HB2 -0.21 0.02 0.02 -0.04 3.15 2.94 1zwoA3 PHE 138 HB3 -0.31 -0.04 -0.06 -0.04 3.06 2.61 1zwoA3 PHE 138 HD2 -0.54 0.05 -0.31 -0.04 7.28 6.44 1zwoA3 PHE 138 HE2 -0.43 0.05 -0.15 -0.04 7.38 6.80 1zwoA3 PHE 138 HZ -0.18 -0.02 -0.12 -0.04 7.32 6.96 1zwoA3 TYR 139 H 0.54 0.75 0.38 -0.55 8.29 9.41 1zwoA3 TYR 139 HA -0.09 0.35 0.96 -0.75 4.56 5.03 1zwoA3 TYR 139 HB2 0.12 -0.08 0.03 -0.04 3.06 3.09 1zwoA3 TYR 139 HB3 0.06 0.21 -0.13 -0.04 2.98 3.08 1zwoA3 TYR 139 HD2 0.14 0.16 -0.35 -0.04 7.15 7.05 1zwoA3 TYR 139 HE2 0.08 -0.02 -0.15 -0.04 6.85 6.73 1zwoA3 GLU 140 H 0.11 0.55 0.20 -0.55 8.60 8.92 1zwoA3 GLU 140 HA 0.19 0.05 0.51 -0.75 4.29 4.29 1zwoA3 GLU 140 HB2 0.12 0.07 0.20 -0.04 2.09 2.43 1zwoA3 GLU 140 HB3 0.07 -0.09 0.16 -0.04 1.99 2.09 1zwoA3 GLU 140 HG2 0.09 0.11 0.07 -0.04 2.34 2.57 1zwoA3 GLU 140 HG3 0.06 -0.05 0.05 -0.04 2.34 2.36 1zwoA3 LEU 141 H 0.11 0.57 0.10 -0.55 8.37 8.60 1zwoA3 LEU 141 HA 0.02 0.16 0.88 -0.75 4.35 4.66 1zwoA3 LEU 141 HB2 0.03 0.03 -0.33 -0.04 1.64 1.33 1zwoA3 LEU 141 HB3 -0.00 0.05 -0.07 -0.04 1.64 1.58 1zwoA3 LEU 141 HG 0.03 -0.03 -0.28 -0.04 1.64 1.31 1zwoA3 LEU 141 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1zwoA3 LEU 141 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 1zwoA3 PRO 142 HA -0.13 0.19 0.34 -0.51 4.44 4.34 1zwoA3 PRO 142 HB2 -0.12 0.02 -0.01 -0.04 2.28 2.13 1zwoA3 PRO 142 HB3 -0.10 0.00 0.21 -0.04 2.02 2.09 1zwoA3 PRO 142 HG2 -0.06 0.04 0.05 -0.04 2.03 2.02 1zwoA3 PRO 142 HG3 -0.05 0.02 0.11 -0.04 2.03 2.07 1zwoA3 PRO 142 HD2 -0.02 0.09 0.20 -0.04 3.68 3.90 1zwoA3 PRO 142 HD3 -0.02 0.16 0.20 -0.04 3.65 3.96 1zwoA3 ASN 143 H -0.38 0.44 0.27 -0.55 8.53 8.30 1zwoA3 ASN 143 HA -0.82 -0.03 0.33 -0.75 4.76 3.48 1zwoA3 ASN 143 HB2 -0.18 0.20 -0.02 -0.04 2.88 2.84 1zwoA3 ASN 143 HB3 -0.22 -0.01 0.13 -0.04 2.79 2.65 1zwoA3 ASN 143 HD21 -0.10 -0.02 -0.08 -0.04 7.03 6.79 1zwoA3 ASN 143 HD22 -0.10 0.03 -0.09 -0.04 7.74 7.55 1zwoA3 TYR 144 H -0.58 0.05 -0.26 -0.55 8.29 6.95 1zwoA3 TYR 144 HA -0.85 -0.03 0.18 -0.75 4.56 3.11 1zwoA3 TYR 144 HB2 -0.34 0.15 0.14 -0.04 3.06 2.96 1zwoA3 TYR 144 HB3 -1.21 -0.05 0.01 -0.04 2.98 1.69 1zwoA3 TYR 144 HD2 -0.32 0.07 -0.17 -0.04 7.15 6.68 1zwoA3 TYR 144 HE2 -0.10 0.06 -0.19 -0.04 6.85 6.58 1zwoA3 ARG 145 H -0.03 0.46 -0.23 -0.55 8.46 8.10 1zwoA3 ARG 145 HA 0.07 0.18 0.82 -0.75 4.34 4.66 1zwoA3 ARG 145 HB2 -0.02 0.07 -0.11 -0.04 1.90 1.81 1zwoA3 ARG 145 HB3 0.01 -0.12 0.03 -0.04 1.80 1.68 1zwoA3 ARG 145 HG2 -0.00 -0.01 -0.08 -0.04 1.67 1.54 1zwoA3 ARG 145 HG3 -0.06 0.21 -0.47 -0.04 1.67 1.30 1zwoA3 ARG 145 HD2 -0.05 0.00 -0.10 -0.04 3.22 3.03 1zwoA3 ARG 145 HD3 -0.02 -0.07 -0.04 -0.04 3.22 3.04 1zwoA3 GLY 146 H 0.06 0.14 0.13 -0.55 8.43 8.22 1zwoA3 GLY 146 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 1zwoA3 GLY 146 HA3 0.06 0.03 0.70 -0.51 4.01 4.28 1zwoA3 ARG 147 H 0.01 0.06 0.20 -0.55 8.46 8.18 1zwoA3 ARG 147 HA -0.13 0.09 0.53 -0.75 4.34 4.08 1zwoA3 ARG 147 HB2 -0.05 -0.04 0.18 -0.04 1.90 1.96 1zwoA3 ARG 147 HB3 -0.05 -0.02 0.12 -0.04 1.80 1.80 1zwoA3 ARG 147 HG2 -0.22 0.17 -0.01 -0.04 1.67 1.57 1zwoA3 ARG 147 HG3 -0.19 -0.02 0.15 -0.04 1.67 1.57 1zwoA3 ARG 147 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 1zwoA3 ARG 147 HD3 -0.11 0.03 0.04 -0.04 3.22 3.15 1zwoA3 GLN 148 H -0.28 0.17 0.27 -0.55 8.47 8.09 1zwoA3 GLN 148 HA -0.64 0.35 1.00 -0.75 4.36 4.32 1zwoA3 GLN 148 HB2 -0.29 -0.06 -0.02 -0.04 2.15 1.74 1zwoA3 GLN 148 HB3 -0.64 -0.01 -0.02 -0.04 2.02 1.30 1zwoA3 GLN 148 HG2 0.04 0.12 -0.40 -0.04 2.40 2.12 1zwoA3 GLN 148 HG3 -0.11 -0.03 0.08 -0.04 2.39 2.30 1zwoA3 GLN 148 HE21 0.26 0.08 -0.08 -0.04 6.97 7.19 1zwoA3 GLN 148 HE22 0.27 -0.01 -0.02 -0.04 7.69 7.89 1zwoA3 TYR 149 H -0.80 0.50 0.33 -0.55 8.29 7.76 1zwoA3 TYR 149 HA -0.31 0.15 0.88 -0.75 4.56 4.53 1zwoA3 TYR 149 HB2 -1.22 0.01 -0.12 -0.04 3.06 1.68 1zwoA3 TYR 149 HB3 -0.49 -0.07 -0.02 -0.04 2.98 2.36 1zwoA3 TYR 149 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.95 1zwoA3 TYR 149 HE2 0.10 0.01 0.02 -0.04 6.85 6.94 1zwoA3 LEU 150 H -0.08 0.19 0.11 -0.55 8.37 8.04 1zwoA3 LEU 150 HA 0.07 0.12 0.82 -0.75 4.35 4.60 1zwoA3 LEU 150 HB2 -0.03 -0.02 -0.03 -0.04 1.64 1.52 1zwoA3 LEU 150 HB3 0.06 0.01 0.09 -0.04 1.64 1.75 1zwoA3 LEU 150 HG 0.04 -0.01 -0.07 -0.04 1.64 1.56 1zwoA3 LEU 150 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1zwoA3 LEU 150 HD23 0.12 0.03 -0.34 -0.04 0.89 0.66 1zwoA3 LEU 151 H 0.24 0.75 0.42 -0.55 8.37 9.23 1zwoA3 LEU 151 HA 0.38 0.12 0.85 -0.75 4.35 4.95 1zwoA3 LEU 151 HB2 0.43 -0.07 0.08 -0.04 1.64 2.04 1zwoA3 LEU 151 HB3 0.47 0.01 0.01 -0.04 1.64 2.09 1zwoA3 LEU 151 HG 0.33 0.08 -0.08 -0.04 1.64 1.94 1zwoA3 LEU 151 HD13 0.53 -0.02 -0.20 -0.04 0.93 1.20 1zwoA3 LEU 151 HD23 0.39 0.02 -0.35 -0.04 0.89 0.91 1zwoA3 ASP 152 H 0.32 0.18 0.15 -0.55 8.40 8.50 1zwoA3 ASP 152 HA 0.18 0.13 0.84 -0.75 4.63 5.02 1zwoA3 ASP 152 HB2 0.14 0.01 -0.05 -0.04 2.71 2.77 1zwoA3 ASP 152 HB3 0.12 0.05 -0.07 -0.04 2.70 2.76 1zwoA3 LYS 153 H 0.11 0.08 0.08 -0.55 8.42 8.14 1zwoA3 LYS 153 HA 0.11 0.11 0.29 -0.75 4.32 4.08 1zwoA3 LYS 153 HB2 0.03 0.05 0.16 -0.04 1.87 2.06 1zwoA3 LYS 153 HB3 0.08 -0.13 0.09 -0.04 1.79 1.80 1zwoA3 LYS 153 HG2 0.06 -0.04 0.12 -0.04 1.46 1.56 1zwoA3 LYS 153 HG3 0.03 0.03 0.13 -0.04 1.46 1.61 1zwoA3 LYS 153 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 1zwoA3 LYS 153 HD3 0.03 -0.04 0.01 -0.04 1.68 1.63 1zwoA3 LYS 153 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1zwoA3 LYS 153 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1zwoA3 LYS 154 H 0.05 0.28 0.59 -0.55 8.42 8.79 1zwoA3 LYS 154 HA -0.16 0.10 0.84 -0.75 4.32 4.34 1zwoA3 LYS 154 HB2 -0.30 0.03 0.04 -0.04 1.87 1.60 1zwoA3 LYS 154 HB3 -0.67 -0.05 0.03 -0.04 1.79 1.05 1zwoA3 LYS 154 HG2 -0.09 0.04 -0.05 -0.04 1.46 1.31 1zwoA3 LYS 154 HG3 0.02 -0.10 -0.72 -0.04 1.46 0.63 1zwoA3 LYS 154 HD2 0.17 -0.05 -0.03 -0.04 1.69 1.74 1zwoA3 LYS 154 HD3 -0.11 0.02 -0.02 -0.04 1.68 1.53 1zwoA3 LYS 154 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1zwoA3 LYS 154 HE3 0.07 -0.06 -0.07 -0.04 2.99 2.88 1zwoA3 GLU 155 H -0.36 0.17 0.14 -0.55 8.60 8.01 1zwoA3 GLU 155 HA -0.16 0.13 1.00 -0.75 4.29 4.51 1zwoA3 GLU 155 HB2 -0.05 -0.00 -0.02 -0.04 2.09 1.98 1zwoA3 GLU 155 HB3 -0.19 0.03 -0.01 -0.04 1.99 1.78 1zwoA3 GLU 155 HG2 -0.17 -0.01 0.10 -0.04 2.34 2.22 1zwoA3 GLU 155 HG3 -0.17 -0.01 0.23 -0.04 2.34 2.35 1zwoA3 TYR 156 H -0.08 0.66 0.30 -0.55 8.29 8.62 1zwoA3 TYR 156 HA -0.23 0.09 0.85 -0.75 4.56 4.52 1zwoA3 TYR 156 HB2 -0.83 -0.01 0.19 -0.04 3.06 2.37 1zwoA3 TYR 156 HB3 -0.65 0.04 -0.05 -0.04 2.98 2.28 1zwoA3 TYR 156 HD2 -0.43 0.06 -0.14 -0.04 7.15 6.60 1zwoA3 TYR 156 HE2 -0.07 0.07 -0.01 -0.04 6.85 6.80 1zwoA3 ARG 157 H -0.16 0.20 0.20 -0.55 8.46 8.15 1zwoA3 ARG 157 HA -1.23 0.08 0.73 -0.75 4.34 3.16 1zwoA3 ARG 157 HB2 -0.31 -0.04 0.10 -0.04 1.90 1.61 1zwoA3 ARG 157 HB3 -0.17 0.07 0.03 -0.04 1.80 1.69 1zwoA3 ARG 157 HG2 -0.09 0.06 0.17 -0.04 1.67 1.77 1zwoA3 ARG 157 HG3 -0.13 -0.04 0.08 -0.04 1.67 1.54 1zwoA3 ARG 157 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1zwoA3 ARG 157 HD3 -0.03 0.04 0.02 -0.04 3.22 3.21 1zwoA3 LYS 158 H -0.15 0.07 0.13 -0.55 8.42 7.91 1zwoA3 LYS 158 HA -0.10 0.29 0.99 -0.75 4.32 4.75 1zwoA3 LYS 158 HB2 -0.05 -0.05 0.09 -0.04 1.87 1.82 1zwoA3 LYS 158 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1zwoA3 LYS 158 HG2 -0.05 0.06 0.06 -0.04 1.46 1.49 1zwoA3 LYS 158 HG3 -0.10 -0.07 -0.28 -0.04 1.46 0.97 1zwoA3 LYS 158 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 1zwoA3 LYS 158 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 1zwoA3 LYS 158 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 1zwoA3 LYS 158 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1zwoA3 PRO 159 HA 0.07 0.14 0.29 -0.51 4.44 4.43 1zwoA3 PRO 159 HB2 -0.05 0.06 -0.22 -0.04 2.28 2.02 1zwoA3 PRO 159 HB3 -0.12 0.15 0.08 -0.04 2.02 2.10 1zwoA3 PRO 159 HG2 -0.03 0.01 0.08 -0.04 2.03 2.04 1zwoA3 PRO 159 HG3 -0.17 0.07 0.12 -0.04 2.03 2.01 1zwoA3 PRO 159 HD2 0.00 0.02 0.28 -0.04 3.68 3.94 1zwoA3 PRO 159 HD3 0.01 0.35 0.32 -0.04 3.65 4.29 1zwoA3 VAL 160 H 0.00 0.14 -0.13 -0.55 8.24 7.70 1zwoA3 VAL 160 HA 0.04 0.37 0.40 -0.75 4.13 4.18 1zwoA3 VAL 160 HB 0.02 -0.05 -0.03 -0.04 2.12 2.02 1zwoA3 VAL 160 HG13 0.04 0.02 -0.02 -0.04 0.97 0.96 1zwoA3 VAL 160 HG23 0.01 0.03 0.02 -0.04 0.95 0.97 1zwoA3 ASP 161 H 0.01 0.19 -0.78 -0.55 8.40 7.27 1zwoA3 ASP 161 HA 0.06 0.06 0.41 -0.75 4.63 4.41 1zwoA3 ASP 161 HB2 -0.01 -0.16 0.18 -0.04 2.71 2.67 1zwoA3 ASP 161 HB3 0.02 0.14 0.10 -0.04 2.70 2.92 1zwoA3 TRP 162 H 0.11 0.59 -0.51 -0.55 7.97 7.61 1zwoA3 TRP 162 HA -0.42 0.10 0.57 -0.75 4.62 4.12 1zwoA3 TRP 162 HB2 -0.31 0.12 0.10 -0.04 3.23 3.10 1zwoA3 TRP 162 HB3 -0.34 -0.04 -0.01 -0.04 3.23 2.80 1zwoA3 TRP 162 HD1 -0.68 0.04 0.01 -0.04 7.22 6.55 1zwoA3 TRP 162 HE1 -0.38 -0.03 -0.11 -0.04 10.20 9.63 1zwoA3 TRP 162 HE3 -0.34 0.05 -0.15 -0.04 7.59 7.11 1zwoA3 TRP 162 HZ2 -0.17 -0.03 -0.18 -0.04 7.44 7.02 1zwoA3 TRP 162 HZ3 -0.22 0.03 -0.29 -0.04 7.13 6.61 1zwoA3 TRP 162 HH2 -0.18 -0.02 -0.20 -0.04 7.19 6.75 1zwoA3 GLY 163 H 0.08 0.50 -0.47 -0.55 8.43 7.99 1zwoA3 GLY 163 HA2 0.12 0.02 0.29 -0.51 4.01 3.93 1zwoA3 GLY 163 HA3 0.16 0.07 0.46 -0.51 4.01 4.19 1zwoA3 ALA 164 H 0.06 0.09 -0.43 -0.55 8.40 7.57 1zwoA3 ALA 164 HA 0.10 0.11 0.72 -0.75 4.34 4.51 1zwoA3 ALA 164 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.34 1zwoA3 ALA 165 H 0.05 0.18 0.15 -0.55 8.40 8.22 1zwoA3 ALA 165 HA 0.02 0.11 0.53 -0.75 4.34 4.25 1zwoA3 ALA 165 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 1zwoA3 SER 166 H -0.01 0.13 -0.23 -0.55 8.46 7.80 1zwoA3 SER 166 HA -0.03 0.21 0.71 -0.75 4.49 4.62 1zwoA3 SER 166 HB2 -0.01 0.09 -0.04 -0.04 3.95 3.95 1zwoA3 SER 166 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 1zwoA3 PRO 167 HA -0.18 0.13 0.41 -0.51 4.44 4.29 1zwoA3 PRO 167 HB2 -0.53 -0.03 0.06 -0.04 2.28 1.73 1zwoA3 PRO 167 HB3 -0.69 0.00 0.11 -0.04 2.02 1.40 1zwoA3 PRO 167 HG2 -0.15 0.03 -0.04 -0.04 2.03 1.82 1zwoA3 PRO 167 HG3 -0.33 0.03 0.04 -0.04 2.03 1.72 1zwoA3 PRO 167 HD2 -0.06 0.10 0.14 -0.04 3.68 3.83 1zwoA3 PRO 167 HD3 -0.09 0.14 0.13 -0.04 3.65 3.79 1zwoA3 ALA 168 H -0.10 0.04 -0.97 -0.55 8.40 6.83 1zwoA3 ALA 168 HA -0.08 0.10 0.66 -0.75 4.34 4.27 1zwoA3 ALA 168 HB3 -0.03 0.00 0.03 -0.04 1.41 1.36 1zwoA3 ILE 169 H -0.10 0.27 0.19 -0.55 8.25 8.06 1zwoA3 ILE 169 HA -0.17 0.14 0.69 -0.75 4.18 4.08 1zwoA3 ILE 169 HB -0.18 -0.04 -0.04 -0.04 1.89 1.59 1zwoA3 ILE 169 HG12 -0.41 -0.02 -0.78 -0.04 1.49 0.24 1zwoA3 ILE 169 HG13 -0.68 -0.03 -0.21 -0.04 1.21 0.26 1zwoA3 ILE 169 HG23 -0.36 -0.01 -0.13 -0.04 0.93 0.38 1zwoA3 ILE 169 HD13 -1.77 0.04 -0.14 -0.04 0.88 -1.04 1zwoA3 GLN 170 H 0.08 0.48 0.20 -0.55 8.47 8.68 1zwoA3 GLN 170 HA 0.00 0.08 0.88 -0.75 4.36 4.57 1zwoA3 GLN 170 HB2 0.04 0.15 -0.45 -0.04 2.15 1.86 1zwoA3 GLN 170 HB3 -0.01 -0.15 -0.06 -0.04 2.02 1.76 1zwoA3 GLN 170 HG2 0.00 0.02 0.08 -0.04 2.40 2.47 1zwoA3 GLN 170 HG3 -0.00 -0.10 0.04 -0.04 2.39 2.29 1zwoA3 GLN 170 HE21 -0.00 0.03 -0.06 -0.04 6.97 6.90 1zwoA3 GLN 170 HE22 -0.02 -0.19 -0.12 -0.04 7.69 7.31 1zwoA3 SER 171 H 0.18 0.40 0.20 -0.55 8.46 8.69 1zwoA3 SER 171 HA -0.18 0.10 0.55 -0.75 4.49 4.21 1zwoA3 SER 171 HB2 -0.11 0.15 -0.18 -0.04 3.95 3.77 1zwoA3 SER 171 HB3 0.10 -0.03 -0.03 -0.04 3.93 3.93 1zwoA3 PHE 172 H -0.24 0.51 0.31 -0.55 8.34 8.37 1zwoA3 PHE 172 HA 0.56 0.25 0.86 -0.75 4.62 5.54 1zwoA3 PHE 172 HB2 0.47 0.02 -0.02 -0.04 3.15 3.58 1zwoA3 PHE 172 HB3 0.27 0.02 -0.08 -0.04 3.06 3.24 1zwoA3 PHE 172 HD2 0.32 -0.00 -0.33 -0.04 7.28 7.23 1zwoA3 PHE 172 HE2 0.09 0.13 -0.16 -0.04 7.38 7.40 1zwoA3 PHE 172 HZ 0.08 0.01 -0.16 -0.04 7.32 7.21 1zwoA3 ARG 173 H 0.61 0.61 0.34 -0.55 8.46 9.47 1zwoA3 ARG 173 HA 0.29 0.03 0.79 -0.75 4.34 4.69 1zwoA3 ARG 173 HB2 0.09 0.01 -0.05 -0.04 1.90 1.91 1zwoA3 ARG 173 HB3 -0.12 0.05 0.03 -0.04 1.80 1.71 1zwoA3 ARG 173 HG2 -0.21 0.08 -0.12 -0.04 1.67 1.38 1zwoA3 ARG 173 HG3 -0.42 -0.04 -0.44 -0.04 1.67 0.73 1zwoA3 ARG 173 HD2 -0.70 -0.02 -0.05 -0.04 3.22 2.41 1zwoA3 ARG 173 HD3 -2.82 0.02 -0.13 -0.04 3.22 0.25 1zwoA3 ARG 174 H -0.29 0.10 0.12 -0.55 8.46 7.84 1zwoA3 ARG 174 HA -1.03 0.24 0.82 -0.75 4.34 3.62 1zwoA3 ARG 174 HB2 -0.82 0.04 0.04 -0.04 1.90 1.11 1zwoA3 ARG 174 HB3 -1.90 0.04 -0.01 -0.04 1.80 -0.12 1zwoA3 ARG 174 HG2 -0.31 -0.10 0.15 -0.04 1.67 1.37 1zwoA3 ARG 174 HG3 -0.28 -0.03 -0.14 -0.04 1.67 1.18 1zwoA3 ARG 174 HD2 -0.21 -0.03 0.02 -0.04 3.22 2.96 1zwoA3 ARG 174 HD3 -0.19 0.10 0.01 -0.04 3.22 3.11 1zwoA3 ILE 175 H -0.34 0.55 0.25 -0.55 8.25 8.16 1zwoA3 ILE 175 HA -0.10 0.13 0.70 -0.75 4.18 4.15 1zwoA3 ILE 175 HB -0.07 -0.07 0.08 -0.04 1.89 1.79 1zwoA3 ILE 175 HG12 -0.03 0.06 -0.20 -0.04 1.49 1.28 1zwoA3 ILE 175 HG13 -0.06 0.05 -0.21 -0.04 1.21 0.95 1zwoA3 ILE 175 HG23 -0.03 -0.01 -0.14 -0.04 0.93 0.71 1zwoA3 ILE 175 HD13 0.00 0.00 -0.15 -0.04 0.88 0.69 1zwoA3 VAL 176 H -0.07 0.27 0.17 -0.55 8.24 8.07 1zwoA3 VAL 176 HA -0.06 0.16 0.80 -0.75 4.13 4.27 1zwoA3 VAL 176 HB -0.09 0.09 -0.15 -0.04 2.12 1.94 1zwoA3 VAL 176 HG13 -0.05 0.02 -0.01 -0.04 0.97 0.88 1zwoA3 VAL 176 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1zwoA3 GLU 177 H -0.02 0.28 0.01 -0.55 8.60 8.32 1zwoA3 GLU 177 HA -0.01 0.04 0.17 -0.75 4.29 3.73 1zwoA3 GLU 177 HB2 -0.01 0.13 -0.32 -0.04 2.09 1.84 1zwoA3 GLU 177 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 1zwoA3 GLU 177 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1zwoA3 GLU 177 HG3 -0.01 -0.07 -0.04 -0.04 2.34 2.18