============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 4 0.900 10.483 80.834 -17.156 -99.200 -91.000 TYR 6 0.840 10.104 86.238 -7.821 -99.200 -91.000 PHE 7 1.000 6.506 86.197 -12.591 -99.200 -91.000 TYR 17 0.840 5.020 70.182 2.519 -99.200 -91.000 PHE 23 1.000 0.455 62.587 12.586 -99.200 -91.000 TYR 25 0.840 -3.871 64.182 14.204 -99.200 -91.000 HIS 28 0.900 -0.538 74.084 8.442 -99.200 -91.000 HIS 33 0.900 4.478 81.058 8.132 -99.200 -91.000 TYR 35 0.840 -4.124 82.884 1.819 -99.200 -91.000 PHE 43 1.000 -8.317 91.585 12.489 -99.200 -91.000 PHE 44 1.000 -3.115 91.016 14.337 -99.200 -91.000 TRP 57 1.040 -2.675 100.252 4.367 -99.200 -91.000 TRP6 57 1.020 -3.536 98.287 5.376 -99.200 -91.000 TYR 61 0.840 -1.599 94.070 1.892 -99.200 -91.000 HIS 67 0.900 7.105 85.675 6.815 -99.200 -91.000 TYR 69 0.840 11.834 83.807 -3.021 -99.200 -91.000 PHE 73 1.000 17.686 81.441 -0.989 -99.200 -91.000 TYR 83 0.840 17.968 69.551 20.635 -99.200 -91.000 PHE 101 1.000 16.786 83.938 -5.905 -99.200 -91.000 PHE 110 1.000 12.285 94.462 -13.149 -99.200 -91.000 TYR 114 0.840 12.115 90.578 -7.041 -99.200 -91.000 HIS 116 0.900 12.290 97.620 0.449 -99.200 -91.000 TYR 141 0.840 -5.410 81.187 15.142 -99.200 -91.000 PHE 144 1.000 -6.489 76.300 19.600 -99.200 -91.000 PHE 156 1.000 2.979 69.786 17.004 -99.200 -91.000 TYR 160 0.840 -1.165 78.411 23.085 -99.200 -91.000 TYR 168 0.840 1.496 89.932 28.105 -99.200 -91.000 TYR 170 0.840 6.449 92.450 19.006 -99.200 -91.000 TYR 177 0.840 -10.187 92.663 17.772 -99.200 -91.000 PHE 178 1.000 -3.909 86.745 19.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mzoA1 GLY 0 HA2 -0.00 0.01 0.05 -0.51 4.01 3.57 3mzoA1 GLY 0 HA3 0.00 -0.04 0.06 -0.51 4.01 3.52 3mzoA1 GLY 2 HA2 -0.02 -0.13 0.35 -0.51 4.01 3.70 3mzoA1 GLY 2 HA3 0.00 -0.09 0.10 -0.51 4.01 3.52 3mzoA1 ILE 3 H -0.08 0.10 0.19 -0.55 8.25 7.91 3mzoA1 ILE 3 HA -0.21 0.13 0.52 -0.75 4.18 3.86 3mzoA1 ILE 3 HB -0.30 -0.01 0.13 -0.04 1.89 1.66 3mzoA1 ILE 3 HG12 -0.14 -0.02 0.14 -0.04 1.49 1.44 3mzoA1 ILE 3 HG13 -0.42 0.01 0.06 -0.04 1.21 0.82 3mzoA1 ILE 3 HG23 -0.84 0.00 0.01 -0.04 0.93 0.06 3mzoA1 ILE 3 HD13 -0.35 0.02 0.02 -0.04 0.88 0.53 3mzoA1 HIS 4 H 0.00 0.10 -0.17 -0.55 8.41 7.80 3mzoA1 HIS 4 HA -0.05 0.02 0.41 -0.75 4.63 4.26 3mzoA1 HIS 4 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.27 3mzoA1 HIS 4 HB3 -0.02 0.05 0.07 -0.04 3.20 3.25 3mzoA1 HIS 4 HD2 0.01 0.11 -0.08 -0.04 6.97 6.96 3mzoA1 HIS 4 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 3mzoA1 GLN 5 H -0.02 0.35 -0.22 -0.55 8.47 8.03 3mzoA1 GLN 5 HA -0.19 -0.02 0.37 -0.75 4.36 3.76 3mzoA1 GLN 5 HB2 -0.02 0.41 0.19 -0.04 2.15 2.69 3mzoA1 GLN 5 HB3 0.02 -0.09 -0.05 -0.04 2.02 1.86 3mzoA1 GLN 5 HG2 0.04 -0.17 0.15 -0.04 2.40 2.38 3mzoA1 GLN 5 HG3 0.00 0.46 0.18 -0.04 2.39 3.00 3mzoA1 GLN 5 HE21 0.03 -0.08 0.00 -0.04 6.97 6.88 3mzoA1 GLN 5 HE22 0.03 0.04 -0.02 -0.04 7.69 7.70 3mzoA1 TYR 6 H 0.04 0.30 -0.19 -0.55 8.29 7.89 3mzoA1 TYR 6 HA 0.16 0.05 0.50 -0.75 4.56 4.51 3mzoA1 TYR 6 HB2 -0.12 0.05 0.04 -0.04 3.06 2.99 3mzoA1 TYR 6 HB3 -0.23 0.06 0.20 -0.04 2.98 2.97 3mzoA1 TYR 6 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 3mzoA1 TYR 6 HE2 -0.16 -0.01 -0.06 -0.04 6.85 6.57 3mzoA1 PHE 7 H 0.02 0.68 0.00 -0.55 8.34 8.48 3mzoA1 PHE 7 HA -0.28 -0.00 0.45 -0.75 4.62 4.03 3mzoA1 PHE 7 HB2 -0.03 0.11 0.17 -0.04 3.15 3.36 3mzoA1 PHE 7 HB3 -0.05 -0.05 -0.01 -0.04 3.06 2.92 3mzoA1 PHE 7 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.17 3mzoA1 PHE 7 HE2 0.13 -0.01 -0.03 -0.04 7.38 7.42 3mzoA1 PHE 7 HZ 0.04 -0.02 -0.02 -0.04 7.32 7.28 3mzoA1 GLN 8 H -0.08 0.60 -0.11 -0.55 8.47 8.34 3mzoA1 GLN 8 HA -0.03 -0.02 0.47 -0.75 4.36 4.03 3mzoA1 GLN 8 HB2 -0.12 0.17 0.16 -0.04 2.15 2.32 3mzoA1 GLN 8 HB3 -0.05 -0.06 0.02 -0.04 2.02 1.89 3mzoA1 GLN 8 HG2 -0.06 -0.07 0.04 -0.04 2.40 2.27 3mzoA1 GLN 8 HG3 -0.46 0.14 0.06 -0.04 2.39 2.09 3mzoA1 GLN 8 HE21 0.10 -0.00 -0.02 -0.04 6.97 7.01 3mzoA1 GLN 8 HE22 0.07 -0.04 -0.00 -0.04 7.69 7.67 3mzoA1 SER 9 H -0.01 0.51 -0.26 -0.55 8.46 8.15 3mzoA1 SER 9 HA 0.00 -0.04 0.33 -0.75 4.49 4.03 3mzoA1 SER 9 HB2 0.08 -0.08 0.08 -0.04 3.95 3.99 3mzoA1 SER 9 HB3 0.15 0.17 0.17 -0.04 3.93 4.37 3mzoA1 LEU 10 H -0.10 0.43 -0.32 -0.55 8.37 7.84 3mzoA1 LEU 10 HA 0.00 0.01 0.44 -0.75 4.35 4.04 3mzoA1 LEU 10 HB2 -0.10 0.16 0.12 -0.04 1.64 1.78 3mzoA1 LEU 10 HB3 -0.07 -0.08 0.05 -0.04 1.64 1.50 3mzoA1 LEU 10 HG -0.35 0.22 0.11 -0.04 1.64 1.57 3mzoA1 LEU 10 HD13 -0.17 -0.02 0.02 -0.04 0.93 0.72 3mzoA1 LEU 10 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.71 3mzoA1 SER 11 H -0.05 0.46 -0.20 -0.55 8.46 8.13 3mzoA1 SER 11 HA -0.05 0.01 0.44 -0.75 4.49 4.15 3mzoA1 SER 11 HB2 -0.03 0.24 0.12 -0.04 3.95 4.24 3mzoA1 SER 11 HB3 -0.03 -0.05 -0.01 -0.04 3.93 3.80 3mzoA1 ASP 12 H -0.04 0.36 -0.21 -0.55 8.40 7.96 3mzoA1 ASP 12 HA -0.05 0.03 0.52 -0.75 4.63 4.38 3mzoA1 ASP 12 HB2 -0.07 0.23 0.16 -0.04 2.71 2.98 3mzoA1 ASP 12 HB3 -0.06 -0.01 0.09 -0.04 2.70 2.67 3mzoA1 LEU 13 H -0.08 0.43 -0.34 -0.55 8.37 7.83 3mzoA1 LEU 13 HA -0.15 0.09 0.48 -0.75 4.35 4.01 3mzoA1 LEU 13 HB2 -0.06 0.28 0.14 -0.04 1.64 1.96 3mzoA1 LEU 13 HB3 -0.09 -0.20 0.07 -0.04 1.64 1.38 3mzoA1 LEU 13 HG -0.21 0.06 0.00 -0.04 1.64 1.45 3mzoA1 LEU 13 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 3mzoA1 LEU 13 HD23 -0.24 -0.00 -0.05 -0.04 0.89 0.57 3mzoA1 GLU 14 H -0.09 0.55 -0.47 -0.55 8.60 8.04 3mzoA1 GLU 14 HA -0.15 -0.10 0.70 -0.75 4.29 3.99 3mzoA1 GLU 14 HB2 -0.06 0.21 0.05 -0.04 2.09 2.25 3mzoA1 GLU 14 HB3 -0.06 -0.07 0.12 -0.04 1.99 1.94 3mzoA1 GLU 14 HG2 -0.05 -0.12 0.03 -0.04 2.34 2.16 3mzoA1 GLU 14 HG3 -0.06 0.06 0.10 -0.04 2.34 2.40 3mzoA1 ASN 15 H -0.14 0.50 -0.31 -0.55 8.53 8.03 3mzoA1 ASN 15 HA -0.11 0.15 0.87 -0.75 4.76 4.91 3mzoA1 ASN 15 HB2 -0.05 0.18 0.11 -0.04 2.88 3.08 3mzoA1 ASN 15 HB3 0.01 -0.05 0.16 -0.04 2.79 2.87 3mzoA1 ASN 15 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 3mzoA1 ASN 15 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 3mzoA1 ILE 16 H -0.28 0.14 -0.21 -0.55 8.25 7.36 3mzoA1 ILE 16 HA -0.06 0.15 0.82 -0.75 4.18 4.33 3mzoA1 ILE 16 HB -0.16 -0.10 0.12 -0.04 1.89 1.70 3mzoA1 ILE 16 HG12 -0.07 0.05 -0.05 -0.04 1.49 1.37 3mzoA1 ILE 16 HG13 -0.12 0.07 -0.11 -0.04 1.21 1.00 3mzoA1 ILE 16 HG23 -0.08 0.03 -0.08 -0.04 0.93 0.75 3mzoA1 ILE 16 HD13 -0.15 0.05 -0.10 -0.04 0.88 0.64 3mzoA1 TYR 17 H 0.12 0.21 0.09 -0.55 8.29 8.15 3mzoA1 TYR 17 HA 0.00 0.15 0.90 -0.75 4.56 4.86 3mzoA1 TYR 17 HB2 -0.01 -0.00 -0.03 -0.04 3.06 2.98 3mzoA1 TYR 17 HB3 -0.01 0.02 -0.05 -0.04 2.98 2.90 3mzoA1 TYR 17 HD2 -0.01 -0.02 -0.34 -0.04 7.15 6.74 3mzoA1 TYR 17 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.67 3mzoA1 ARG 18 H 0.15 0.45 0.24 -0.55 8.46 8.75 3mzoA1 ARG 18 HA 0.01 0.05 0.61 -0.75 4.34 4.26 3mzoA1 ARG 18 HB2 0.12 0.02 0.16 -0.04 1.90 2.15 3mzoA1 ARG 18 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.77 3mzoA1 ARG 18 HG2 -0.11 0.01 -0.02 -0.04 1.67 1.50 3mzoA1 ARG 18 HG3 -0.01 -0.02 -0.16 -0.04 1.67 1.43 3mzoA1 ARG 18 HD2 -0.31 -0.01 -0.07 -0.04 3.22 2.80 3mzoA1 ARG 18 HD3 0.04 0.02 -0.09 -0.04 3.22 3.14 3mzoA1 CYS 19 H 0.02 0.10 0.20 -0.55 8.50 8.27 3mzoA1 CYS 19 HA 0.03 0.03 0.42 -0.75 4.58 4.30 3mzoA1 CYS 19 HB2 0.03 -0.00 0.15 -0.04 2.97 3.10 3mzoA1 CYS 19 HB3 0.02 -0.10 0.12 -0.04 2.97 2.97 3mzoA1 PRO 20 HA 0.02 0.12 0.51 -0.51 4.44 4.58 3mzoA1 PRO 20 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 3mzoA1 PRO 20 HB3 0.05 0.01 0.00 -0.04 2.02 2.04 3mzoA1 PRO 20 HG2 0.03 0.01 0.03 -0.04 2.03 2.06 3mzoA1 PRO 20 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 3mzoA1 PRO 20 HD2 0.03 0.02 0.17 -0.04 3.68 3.85 3mzoA1 PRO 20 HD3 0.04 0.18 0.03 -0.04 3.65 3.86 3mzoA1 GLY 21 H 0.01 0.20 -0.04 -0.55 8.43 8.05 3mzoA1 GLY 21 HA2 0.02 -0.01 0.29 -0.51 4.01 3.80 3mzoA1 GLY 21 HA3 0.02 0.15 0.82 -0.51 4.01 4.49 3mzoA1 LYS 22 H 0.02 0.21 -0.10 -0.55 8.42 8.00 3mzoA1 LYS 22 HA 0.07 0.03 0.40 -0.75 4.32 4.06 3mzoA1 LYS 22 HB2 0.02 0.06 0.03 -0.04 1.87 1.93 3mzoA1 LYS 22 HB3 0.09 0.03 0.02 -0.04 1.79 1.89 3mzoA1 LYS 22 HG2 -0.02 0.01 0.01 -0.04 1.46 1.41 3mzoA1 LYS 22 HG3 -0.13 -0.06 0.01 -0.04 1.46 1.24 3mzoA1 LYS 22 HD2 0.02 -0.01 0.04 -0.04 1.69 1.71 3mzoA1 LYS 22 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 3mzoA1 LYS 22 HE2 -0.05 -0.12 0.02 -0.04 2.99 2.80 3mzoA1 LYS 22 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3mzoA1 PHE 23 H 0.20 0.05 0.18 -0.55 8.34 8.23 3mzoA1 PHE 23 HA -0.04 0.07 0.45 -0.75 4.62 4.34 3mzoA1 PHE 23 HB2 -0.06 0.03 0.13 -0.04 3.15 3.20 3mzoA1 PHE 23 HB3 -0.05 -0.08 0.12 -0.04 3.06 3.01 3mzoA1 PHE 23 HD2 -0.21 -0.05 -0.11 -0.04 7.28 6.88 3mzoA1 PHE 23 HE2 -0.99 0.00 -0.11 -0.04 7.38 6.25 3mzoA1 PHE 23 HZ -0.35 0.02 -0.10 -0.04 7.32 6.86 3mzoA1 LYS 24 H -0.77 0.25 0.18 -0.55 8.42 7.53 3mzoA1 LYS 24 HA -0.54 0.11 0.74 -0.75 4.32 3.88 3mzoA1 LYS 24 HB2 -0.30 -0.07 -0.17 -0.04 1.87 1.30 3mzoA1 LYS 24 HB3 -0.26 0.02 -0.03 -0.04 1.79 1.48 3mzoA1 LYS 24 HG2 0.11 0.01 -0.16 -0.04 1.46 1.38 3mzoA1 LYS 24 HG3 -0.03 0.18 -0.29 -0.04 1.46 1.28 3mzoA1 LYS 24 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.50 3mzoA1 LYS 24 HD3 0.12 -0.03 -0.04 -0.04 1.68 1.68 3mzoA1 LYS 24 HE2 0.13 0.04 -0.04 -0.04 2.99 3.08 3mzoA1 LYS 24 HE3 0.21 -0.10 -0.04 -0.04 2.99 3.03 3mzoA1 TYR 25 H -0.37 0.16 0.08 -0.55 8.29 7.62 3mzoA1 TYR 25 HA -0.26 0.11 0.58 -0.75 4.56 4.24 3mzoA1 TYR 25 HB2 -0.11 -0.01 0.06 -0.04 3.06 2.96 3mzoA1 TYR 25 HB3 -0.04 0.03 0.01 -0.04 2.98 2.94 3mzoA1 TYR 25 HD2 0.08 -0.02 0.03 -0.04 7.15 7.19 3mzoA1 TYR 25 HE2 0.10 -0.02 -0.23 -0.04 6.85 6.65 3mzoA1 GLN 26 H -0.15 0.11 -0.16 -0.55 8.47 7.72 3mzoA1 GLN 26 HA -0.13 0.17 0.68 -0.75 4.36 4.32 3mzoA1 GLN 26 HB2 -0.01 0.04 -0.09 -0.04 2.15 2.05 3mzoA1 GLN 26 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.93 3mzoA1 GLN 26 HG2 -0.27 0.07 -0.20 -0.04 2.40 1.97 3mzoA1 GLN 26 HG3 -0.07 0.01 0.06 -0.04 2.39 2.34 3mzoA1 GLN 26 HE21 0.13 -0.02 -0.02 -0.04 6.97 7.02 3mzoA1 GLN 26 HE22 0.16 0.02 -0.03 -0.04 7.69 7.80 3mzoA1 GLU 27 H -0.20 0.13 0.02 -0.55 8.60 8.00 3mzoA1 GLU 27 HA -0.22 0.00 0.64 -0.75 4.29 3.95 3mzoA1 GLU 27 HB2 -0.22 0.00 0.04 -0.04 2.09 1.87 3mzoA1 GLU 27 HB3 -0.13 0.00 -0.04 -0.04 1.99 1.78 3mzoA1 GLU 27 HG2 -0.23 -0.01 -0.10 -0.04 2.34 1.96 3mzoA1 GLU 27 HG3 -0.28 0.01 -0.03 -0.04 2.34 2.00 3mzoA1 HIS 28 H 0.11 0.26 0.15 -0.55 8.41 8.38 3mzoA1 HIS 28 HA 0.13 0.16 0.89 -0.75 4.63 5.05 3mzoA1 HIS 28 HB2 0.10 -0.03 0.09 -0.04 3.26 3.38 3mzoA1 HIS 28 HB3 0.11 0.00 0.01 -0.04 3.20 3.28 3mzoA1 HIS 28 HD2 0.08 -0.02 -0.03 -0.04 6.97 6.95 3mzoA1 HIS 28 HE1 0.07 -0.01 -0.10 -0.04 7.75 7.67 3mzoA1 SER 29 H 0.11 0.12 0.13 -0.55 8.46 8.27 3mzoA1 SER 29 HA -0.32 0.24 0.74 -0.75 4.49 4.40 3mzoA1 SER 29 HB2 -0.33 0.21 0.30 -0.04 3.95 4.09 3mzoA1 SER 29 HB3 -0.32 0.14 0.14 -0.04 3.93 3.85 3mzoA1 VAL 30 H -0.16 0.71 0.36 -0.55 8.24 8.60 3mzoA1 VAL 30 HA 0.02 0.02 0.38 -0.75 4.13 3.79 3mzoA1 VAL 30 HB -0.11 0.10 0.16 -0.04 2.12 2.23 3mzoA1 VAL 30 HG13 -0.06 0.02 -0.11 -0.04 0.97 0.77 3mzoA1 VAL 30 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.72 3mzoA1 ALA 31 H -0.07 0.44 -0.10 -0.55 8.40 8.12 3mzoA1 ALA 31 HA 0.02 0.10 0.43 -0.75 4.34 4.14 3mzoA1 ALA 31 HB3 -0.03 0.00 -0.09 -0.04 1.41 1.25 3mzoA1 GLU 32 H 0.04 0.08 -0.25 -0.55 8.60 7.92 3mzoA1 GLU 32 HA 0.12 0.07 0.49 -0.75 4.29 4.21 3mzoA1 GLU 32 HB2 0.14 0.01 0.14 -0.04 2.09 2.34 3mzoA1 GLU 32 HB3 0.15 0.04 0.02 -0.04 1.99 2.17 3mzoA1 GLU 32 HG2 0.04 0.05 0.04 -0.04 2.34 2.43 3mzoA1 GLU 32 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 3mzoA1 HIS 33 H 0.19 0.59 -0.13 -0.55 8.41 8.51 3mzoA1 HIS 33 HA 0.04 -0.01 0.39 -0.75 4.63 4.30 3mzoA1 HIS 33 HB2 0.05 -0.02 0.04 -0.04 3.26 3.30 3mzoA1 HIS 33 HB3 0.03 0.14 0.14 -0.04 3.20 3.47 3mzoA1 HIS 33 HD2 -0.04 0.04 -0.10 -0.04 6.97 6.83 3mzoA1 HIS 33 HE1 0.09 0.07 0.04 -0.04 7.75 7.90 3mzoA1 SER 34 H 0.10 0.53 -0.28 -0.55 8.46 8.26 3mzoA1 SER 34 HA -0.03 0.03 0.44 -0.75 4.49 4.17 3mzoA1 SER 34 HB2 0.06 0.09 0.18 -0.04 3.95 4.23 3mzoA1 SER 34 HB3 0.06 0.11 0.10 -0.04 3.93 4.16 3mzoA1 TYR 35 H 0.16 0.55 -0.05 -0.55 8.29 8.39 3mzoA1 TYR 35 HA 0.01 -0.00 0.45 -0.75 4.56 4.27 3mzoA1 TYR 35 HB2 0.01 -0.00 0.11 -0.04 3.06 3.13 3mzoA1 TYR 35 HB3 0.01 0.13 0.21 -0.04 2.98 3.29 3mzoA1 TYR 35 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 3mzoA1 TYR 35 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 3mzoA1 LYS 36 H 0.02 0.57 -0.19 -0.55 8.42 8.27 3mzoA1 LYS 36 HA -0.37 0.00 0.39 -0.75 4.32 3.58 3mzoA1 LYS 36 HB2 -0.05 0.09 0.16 -0.04 1.87 2.03 3mzoA1 LYS 36 HB3 -0.10 -0.05 0.03 -0.04 1.79 1.62 3mzoA1 LYS 36 HG2 0.04 -0.04 -0.01 -0.04 1.46 1.41 3mzoA1 LYS 36 HG3 0.18 0.17 0.03 -0.04 1.46 1.80 3mzoA1 LYS 36 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.58 3mzoA1 LYS 36 HD3 0.07 -0.02 -0.05 -0.04 1.68 1.63 3mzoA1 LYS 36 HE2 0.08 -0.03 -0.35 -0.04 2.99 2.64 3mzoA1 LYS 36 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3mzoA1 VAL 37 H -0.20 0.75 -0.02 -0.55 8.24 8.23 3mzoA1 VAL 37 HA -0.15 0.00 0.36 -0.75 4.13 3.59 3mzoA1 VAL 37 HB -0.13 0.16 0.12 -0.04 2.12 2.24 3mzoA1 VAL 37 HG13 -0.27 -0.05 -0.14 -0.04 0.97 0.47 3mzoA1 VAL 37 HG23 -0.41 0.05 0.03 -0.04 0.95 0.58 3mzoA1 THR 38 H -0.09 0.58 -0.30 -0.55 8.28 7.92 3mzoA1 THR 38 HA -0.02 -0.03 0.41 -0.75 4.39 4.00 3mzoA1 THR 38 HB -0.00 0.11 0.11 -0.04 4.32 4.49 3mzoA1 THR 38 HG23 0.24 -0.03 0.01 -0.04 1.22 1.40 3mzoA1 SER 39 H -0.26 0.54 -0.14 -0.55 8.46 8.06 3mzoA1 SER 39 HA -0.07 -0.01 0.43 -0.75 4.49 4.08 3mzoA1 SER 39 HB2 -0.36 0.10 0.15 -0.04 3.95 3.81 3mzoA1 SER 39 HB3 -0.21 -0.06 0.03 -0.04 3.93 3.65 3mzoA1 ILE 40 H -0.17 0.60 -0.13 -0.55 8.25 8.00 3mzoA1 ILE 40 HA -0.23 0.01 0.45 -0.75 4.18 3.66 3mzoA1 ILE 40 HB -0.11 0.13 0.20 -0.04 1.89 2.07 3mzoA1 ILE 40 HG12 -0.25 -0.05 0.00 -0.04 1.49 1.16 3mzoA1 ILE 40 HG13 -0.21 0.05 0.04 -0.04 1.21 1.05 3mzoA1 ILE 40 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.77 3mzoA1 ILE 40 HD13 -0.13 -0.02 -0.14 -0.04 0.88 0.55 3mzoA1 ALA 41 H -0.07 0.73 -0.04 -0.55 8.40 8.47 3mzoA1 ALA 41 HA 0.07 -0.03 0.39 -0.75 4.34 4.01 3mzoA1 ALA 41 HB3 -0.09 0.02 0.07 -0.04 1.41 1.36 3mzoA1 GLN 42 H -0.05 0.68 -0.20 -0.55 8.47 8.35 3mzoA1 GLN 42 HA 0.05 -0.07 0.41 -0.75 4.36 3.99 3mzoA1 GLN 42 HB2 0.11 0.01 0.11 -0.04 2.15 2.34 3mzoA1 GLN 42 HB3 0.04 0.22 0.19 -0.04 2.02 2.43 3mzoA1 GLN 42 HG2 0.10 0.01 -0.21 -0.04 2.40 2.26 3mzoA1 GLN 42 HG3 0.17 -0.09 0.01 -0.04 2.39 2.44 3mzoA1 GLN 42 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 3mzoA1 GLN 42 HE22 0.04 0.07 0.01 -0.04 7.69 7.77 3mzoA1 PHE 43 H 0.04 0.50 -0.21 -0.55 8.34 8.12 3mzoA1 PHE 43 HA -0.06 0.01 0.52 -0.75 4.62 4.34 3mzoA1 PHE 43 HB2 -0.18 0.01 0.14 -0.04 3.15 3.08 3mzoA1 PHE 43 HB3 -0.41 0.17 0.23 -0.04 3.06 3.01 3mzoA1 PHE 43 HD2 -0.56 0.02 -0.02 -0.04 7.28 6.68 3mzoA1 PHE 43 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.27 3mzoA1 PHE 43 HZ -0.48 0.02 -0.05 -0.04 7.32 6.77 3mzoA1 PHE 44 H -0.08 0.56 -0.04 -0.55 8.34 8.24 3mzoA1 PHE 44 HA -0.35 0.01 0.33 -0.75 4.62 3.85 3mzoA1 PHE 44 HB2 -0.10 0.11 0.15 -0.04 3.15 3.27 3mzoA1 PHE 44 HB3 -0.13 -0.09 0.06 -0.04 3.06 2.87 3mzoA1 PHE 44 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.16 3mzoA1 PHE 44 HE2 0.17 0.02 -0.06 -0.04 7.38 7.48 3mzoA1 PHE 44 HZ 0.07 0.01 -0.04 -0.04 7.32 7.31 3mzoA1 GLY 45 H -0.05 0.62 -0.21 -0.55 8.43 8.24 3mzoA1 GLY 45 HA2 -0.35 -0.04 0.48 -0.51 4.01 3.58 3mzoA1 GLY 45 HA3 -0.43 0.06 0.29 -0.51 4.01 3.42 3mzoA1 ALA 46 H 0.06 0.49 -0.18 -0.55 8.40 8.22 3mzoA1 ALA 46 HA 0.19 -0.02 0.44 -0.75 4.34 4.19 3mzoA1 ALA 46 HB3 -0.07 0.05 0.12 -0.04 1.41 1.47 3mzoA1 VAL 47 H -0.35 0.45 -0.12 -0.55 8.24 7.67 3mzoA1 VAL 47 HA -0.22 0.04 0.45 -0.75 4.13 3.64 3mzoA1 VAL 47 HB -0.14 0.12 0.15 -0.04 2.12 2.21 3mzoA1 VAL 47 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.65 3mzoA1 VAL 47 HG23 -0.79 0.04 0.01 -0.04 0.95 0.17 3mzoA1 GLU 48 H -0.11 0.55 -0.14 -0.55 8.60 8.35 3mzoA1 GLU 48 HA -0.06 0.03 0.39 -0.75 4.29 3.90 3mzoA1 GLU 48 HB2 -0.16 0.11 0.15 -0.04 2.09 2.15 3mzoA1 GLU 48 HB3 -0.11 -0.06 0.00 -0.04 1.99 1.77 3mzoA1 GLU 48 HG2 -0.10 0.21 0.10 -0.04 2.34 2.51 3mzoA1 GLU 48 HG3 -0.15 -0.07 -0.00 -0.04 2.34 2.07 3mzoA1 GLU 49 H -0.01 0.47 -0.13 -0.55 8.60 8.38 3mzoA1 GLU 49 HA 0.01 0.19 0.49 -0.75 4.29 4.23 3mzoA1 GLU 49 HB2 0.14 0.08 0.17 -0.04 2.09 2.44 3mzoA1 GLU 49 HB3 0.10 -0.04 -0.01 -0.04 1.99 2.00 3mzoA1 GLU 49 HG2 0.09 0.11 0.10 -0.04 2.34 2.59 3mzoA1 GLU 49 HG3 0.18 0.08 0.07 -0.04 2.34 2.62 3mzoA1 ASP 50 H -0.02 0.57 -0.09 -0.55 8.40 8.32 3mzoA1 ASP 50 HA -0.00 -0.01 0.47 -0.75 4.63 4.34 3mzoA1 ASP 50 HB2 -0.06 0.12 0.19 -0.04 2.71 2.92 3mzoA1 ASP 50 HB3 -0.02 -0.04 0.02 -0.04 2.70 2.61 3mzoA1 ALA 51 H -0.03 0.34 -0.43 -0.55 8.40 7.74 3mzoA1 ALA 51 HA -0.00 0.07 0.54 -0.75 4.34 4.20 3mzoA1 ALA 51 HB3 -0.02 -0.00 0.14 -0.04 1.41 1.49 3mzoA1 GLY 52 H -0.01 0.41 -0.54 -0.55 8.43 7.75 3mzoA1 GLY 52 HA2 0.00 0.00 0.25 -0.51 4.01 3.76 3mzoA1 GLY 52 HA3 -0.00 0.09 0.63 -0.51 4.01 4.22 3mzoA1 ASN 53 H -0.02 0.63 0.05 -0.55 8.53 8.64 3mzoA1 ASN 53 HA -0.03 0.08 0.73 -0.75 4.76 4.79 3mzoA1 ASN 53 HB2 -0.07 -0.01 -0.04 -0.04 2.88 2.72 3mzoA1 ASN 53 HB3 -0.07 -0.05 -0.07 -0.04 2.79 2.56 3mzoA1 ASN 53 HD21 -0.03 0.06 -0.02 -0.04 7.03 6.99 3mzoA1 ASN 53 HD22 -0.05 -0.06 0.03 -0.04 7.74 7.63 3mzoA1 GLU 54 H -0.03 0.13 0.17 -0.55 8.60 8.32 3mzoA1 GLU 54 HA -0.00 0.00 0.42 -0.75 4.29 3.96 3mzoA1 GLU 54 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 3mzoA1 GLU 54 HB3 -0.03 0.00 0.14 -0.04 1.99 2.06 3mzoA1 GLU 54 HG2 -0.00 -0.03 -0.05 -0.04 2.34 2.22 3mzoA1 GLU 54 HG3 -0.01 -0.02 -0.28 -0.04 2.34 1.99 3mzoA1 VAL 55 H -0.05 0.23 0.20 -0.55 8.24 8.08 3mzoA1 VAL 55 HA -0.29 0.14 0.91 -0.75 4.13 4.14 3mzoA1 VAL 55 HB -0.73 0.02 0.09 -0.04 2.12 1.46 3mzoA1 VAL 55 HG13 -1.40 -0.05 -0.28 -0.04 0.97 -0.80 3mzoA1 VAL 55 HG23 -0.37 0.09 -0.11 -0.04 0.95 0.51 3mzoA1 ASN 56 H -0.21 0.17 0.08 -0.55 8.53 8.02 3mzoA1 ASN 56 HA -0.01 0.15 0.77 -0.75 4.76 4.92 3mzoA1 ASN 56 HB2 -0.04 0.11 0.10 -0.04 2.88 3.00 3mzoA1 ASN 56 HB3 -0.08 -0.04 0.22 -0.04 2.79 2.85 3mzoA1 ASN 56 HD21 0.02 0.07 0.01 -0.04 7.03 7.09 3mzoA1 ASN 56 HD22 -0.00 0.05 0.03 -0.04 7.74 7.78 3mzoA1 TRP 57 H 0.26 0.30 0.08 -0.55 7.97 8.06 3mzoA1 TRP 57 HA -0.00 0.07 0.23 -0.75 4.62 4.16 3mzoA1 TRP 57 HB2 0.07 0.01 0.13 -0.04 3.23 3.41 3mzoA1 TRP 57 HB3 0.20 0.06 0.01 -0.04 3.23 3.46 3mzoA1 TRP 57 HD1 0.01 0.05 0.09 -0.04 7.22 7.33 3mzoA1 TRP 57 HE1 -0.01 0.04 0.03 -0.04 10.20 10.21 3mzoA1 TRP 57 HE3 -0.23 -0.05 0.01 -0.04 7.59 7.28 3mzoA1 TRP 57 HZ2 -0.05 0.07 -0.16 -0.04 7.44 7.26 3mzoA1 TRP 57 HZ3 -0.29 0.04 0.05 -0.04 7.13 6.88 3mzoA1 TRP 57 HH2 -0.10 0.05 -0.12 -0.04 7.19 6.97 3mzoA1 ARG 58 H 0.22 0.10 -0.05 -0.55 8.46 8.18 3mzoA1 ARG 58 HA 0.22 0.12 0.47 -0.75 4.34 4.41 3mzoA1 ARG 58 HB2 0.12 0.03 0.09 -0.04 1.90 2.10 3mzoA1 ARG 58 HB3 0.10 -0.04 0.02 -0.04 1.80 1.84 3mzoA1 ARG 58 HG2 0.11 0.03 -0.18 -0.04 1.67 1.58 3mzoA1 ARG 58 HG3 0.10 0.02 0.03 -0.04 1.67 1.78 3mzoA1 ARG 58 HD2 0.05 -0.00 -0.01 -0.04 3.22 3.22 3mzoA1 ARG 58 HD3 0.05 0.00 -0.05 -0.04 3.22 3.18 3mzoA1 ALA 59 H 0.07 0.03 -0.27 -0.55 8.40 7.68 3mzoA1 ALA 59 HA 0.07 0.14 0.51 -0.75 4.34 4.31 3mzoA1 ALA 59 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 3mzoA1 LEU 60 H -0.07 0.47 -0.09 -0.55 8.37 8.13 3mzoA1 LEU 60 HA -0.14 0.02 0.37 -0.75 4.35 3.84 3mzoA1 LEU 60 HB2 -0.42 -0.06 0.05 -0.04 1.64 1.16 3mzoA1 LEU 60 HB3 -0.26 0.07 0.14 -0.04 1.64 1.54 3mzoA1 LEU 60 HG -0.27 -0.02 -0.02 -0.04 1.64 1.29 3mzoA1 LEU 60 HD13 -0.74 0.03 -0.03 -0.04 0.93 0.15 3mzoA1 LEU 60 HD23 -0.44 -0.00 -0.43 -0.04 0.89 -0.02 3mzoA1 TYR 61 H 0.19 0.53 -0.14 -0.55 8.29 8.32 3mzoA1 TYR 61 HA 0.06 0.03 0.27 -0.75 4.56 4.17 3mzoA1 TYR 61 HB2 0.12 0.10 0.19 -0.04 3.06 3.43 3mzoA1 TYR 61 HB3 0.08 -0.01 0.01 -0.04 2.98 3.02 3mzoA1 TYR 61 HD2 0.18 0.02 -0.01 -0.04 7.15 7.30 3mzoA1 TYR 61 HE2 0.09 -0.00 -0.02 -0.04 6.85 6.87 3mzoA1 GLU 62 H 0.15 0.62 -0.03 -0.55 8.60 8.79 3mzoA1 GLU 62 HA 0.09 0.01 0.34 -0.75 4.29 3.97 3mzoA1 GLU 62 HB2 0.03 0.01 0.05 -0.04 2.09 2.14 3mzoA1 GLU 62 HB3 0.09 -0.02 0.11 -0.04 1.99 2.12 3mzoA1 GLU 62 HG2 0.06 0.01 0.14 -0.04 2.34 2.51 3mzoA1 GLU 62 HG3 -0.02 0.10 -0.22 -0.04 2.34 2.15 3mzoA1 LYS 63 H 0.02 0.48 -0.24 -0.55 8.42 8.13 3mzoA1 LYS 63 HA 0.00 0.14 0.52 -0.75 4.32 4.23 3mzoA1 LYS 63 HB2 -0.04 0.11 0.11 -0.04 1.87 2.00 3mzoA1 LYS 63 HB3 -0.04 -0.09 -0.03 -0.04 1.79 1.59 3mzoA1 LYS 63 HG2 -0.04 0.01 0.06 -0.04 1.46 1.46 3mzoA1 LYS 63 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 3mzoA1 LYS 63 HD2 -0.05 -0.05 -0.29 -0.04 1.69 1.26 3mzoA1 LYS 63 HD3 -0.05 0.07 -0.20 -0.04 1.68 1.45 3mzoA1 LYS 63 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3mzoA1 LYS 63 HE3 -0.03 -0.30 -0.09 -0.04 2.99 2.52 3mzoA1 ALA 64 H 0.01 0.42 -0.15 -0.55 8.40 8.14 3mzoA1 ALA 64 HA -0.07 -0.00 0.32 -0.75 4.34 3.84 3mzoA1 ALA 64 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 3mzoA1 LEU 65 H 0.11 0.67 0.02 -0.55 8.37 8.63 3mzoA1 LEU 65 HA 0.11 0.03 0.26 -0.75 4.35 4.00 3mzoA1 LEU 65 HB2 0.13 -0.02 0.11 -0.04 1.64 1.82 3mzoA1 LEU 65 HB3 0.10 0.06 0.08 -0.04 1.64 1.84 3mzoA1 LEU 65 HG 0.09 0.01 -0.14 -0.04 1.64 1.56 3mzoA1 LEU 65 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 3mzoA1 LEU 65 HD23 0.07 -0.02 -0.06 -0.04 0.89 0.85 3mzoA1 ASN 66 H 0.10 0.43 -0.28 -0.55 8.53 8.25 3mzoA1 ASN 66 HA 0.10 0.08 0.74 -0.75 4.76 4.92 3mzoA1 ASN 66 HB2 0.05 0.33 0.15 -0.04 2.88 3.37 3mzoA1 ASN 66 HB3 0.06 -0.07 0.11 -0.04 2.79 2.85 3mzoA1 ASN 66 HD21 0.04 -0.18 0.04 -0.04 7.03 6.88 3mzoA1 ASN 66 HD22 0.03 0.49 0.21 -0.04 7.74 8.43 3mzoA1 HIS 67 H 0.27 0.34 -0.23 -0.55 8.41 8.24 3mzoA1 HIS 67 HA 0.04 0.13 0.18 -0.75 4.63 4.23 3mzoA1 HIS 67 HB2 0.02 -0.13 0.12 -0.04 3.26 3.23 3mzoA1 HIS 67 HB3 0.01 0.37 0.20 -0.04 3.20 3.74 3mzoA1 HIS 67 HD2 0.08 -0.05 -0.13 -0.04 6.97 6.82 3mzoA1 HIS 67 HE1 -0.22 -0.03 -0.03 -0.04 7.75 7.42 3mzoA1 ASP 68 H -0.33 0.16 -0.27 -0.55 8.40 7.41 3mzoA1 ASP 68 HA -0.14 0.22 0.91 -0.75 4.63 4.87 3mzoA1 ASP 68 HB2 -0.33 0.05 0.01 -0.04 2.71 2.41 3mzoA1 ASP 68 HB3 -0.15 -0.07 0.14 -0.04 2.70 2.58 3mzoA1 TYR 69 H 0.06 0.48 -0.13 -0.55 8.29 8.16 3mzoA1 TYR 69 HA -0.13 0.02 0.35 -0.75 4.56 4.04 3mzoA1 TYR 69 HB2 0.00 0.02 0.14 -0.04 3.06 3.18 3mzoA1 TYR 69 HB3 -0.02 0.15 0.12 -0.04 2.98 3.19 3mzoA1 TYR 69 HD2 -0.04 0.02 -0.07 -0.04 7.15 7.02 3mzoA1 TYR 69 HE2 -0.30 0.01 -0.10 -0.04 6.85 6.41 3mzoA1 SER 70 H -0.09 0.23 -0.30 -0.55 8.46 7.75 3mzoA1 SER 70 HA -1.05 0.07 0.31 -0.75 4.49 3.07 3mzoA1 SER 70 HB2 0.00 0.06 0.12 -0.04 3.95 4.10 3mzoA1 SER 70 HB3 0.04 0.10 0.09 -0.04 3.93 4.12 3mzoA1 GLU 71 H -0.30 0.41 -0.46 -0.55 8.60 7.70 3mzoA1 GLU 71 HA -0.21 0.00 0.44 -0.75 4.29 3.76 3mzoA1 GLU 71 HB2 -0.22 0.10 0.00 -0.04 2.09 1.93 3mzoA1 GLU 71 HB3 -0.16 0.00 -0.01 -0.04 1.99 1.78 3mzoA1 GLU 71 HG2 -0.14 -0.01 0.08 -0.04 2.34 2.23 3mzoA1 GLU 71 HG3 -0.12 -0.07 0.06 -0.04 2.34 2.17 3mzoA1 LEU 72 H -0.67 0.59 -0.26 -0.55 8.37 7.49 3mzoA1 LEU 72 HA -0.31 -0.00 0.46 -0.75 4.35 3.75 3mzoA1 LEU 72 HB2 -1.04 0.15 0.09 -0.04 1.64 0.80 3mzoA1 LEU 72 HB3 -0.40 -0.01 -0.18 -0.04 1.64 1.01 3mzoA1 LEU 72 HG -0.51 -0.03 0.03 -0.04 1.64 1.09 3mzoA1 LEU 72 HD13 -0.58 0.01 -0.04 -0.04 0.93 0.28 3mzoA1 LEU 72 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.64 3mzoA1 PHE 73 H -1.07 0.44 -0.21 -0.55 8.34 6.94 3mzoA1 PHE 73 HA -0.06 0.22 1.00 -0.75 4.62 5.03 3mzoA1 PHE 73 HB2 -0.02 -0.02 0.03 -0.04 3.15 3.10 3mzoA1 PHE 73 HB3 -0.04 -0.02 -0.02 -0.04 3.06 2.95 3mzoA1 PHE 73 HD2 -0.11 -0.00 -0.11 -0.04 7.28 7.01 3mzoA1 PHE 73 HE2 -0.48 0.04 0.04 -0.04 7.38 6.93 3mzoA1 PHE 73 HZ -0.12 -0.02 0.04 -0.04 7.32 7.19 3mzoA1 ILE 74 H -0.15 0.37 0.11 -0.55 8.25 8.02 3mzoA1 ILE 74 HA 0.04 0.05 0.65 -0.75 4.18 4.17 3mzoA1 ILE 74 HB 0.15 0.06 -0.12 -0.04 1.89 1.94 3mzoA1 ILE 74 HG12 0.04 0.14 -0.14 -0.04 1.49 1.49 3mzoA1 ILE 74 HG13 0.04 -0.09 0.07 -0.04 1.21 1.19 3mzoA1 ILE 74 HG23 0.11 -0.00 0.01 -0.04 0.93 1.00 3mzoA1 ILE 74 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 3mzoA1 GLY 75 H -0.00 0.09 0.07 -0.55 8.43 8.04 3mzoA1 GLY 75 HA2 -0.04 0.05 0.52 -0.51 4.01 4.02 3mzoA1 GLY 75 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 3mzoA1 ASP 76 H -0.02 0.19 0.22 -0.55 8.40 8.23 3mzoA1 ASP 76 HA 0.00 0.18 0.81 -0.75 4.63 4.87 3mzoA1 ASP 76 HB2 -0.02 0.11 -0.13 -0.04 2.71 2.63 3mzoA1 ASP 76 HB3 -0.02 -0.06 0.04 -0.04 2.70 2.61 3mzoA1 ILE 77 H 0.01 0.21 0.09 -0.55 8.25 8.01 3mzoA1 ILE 77 HA 0.01 0.03 0.62 -0.75 4.18 4.08 3mzoA1 ILE 77 HB 0.01 0.05 0.17 -0.04 1.89 2.08 3mzoA1 ILE 77 HG12 0.02 0.01 -0.05 -0.04 1.49 1.43 3mzoA1 ILE 77 HG13 0.02 0.00 -0.03 -0.04 1.21 1.16 3mzoA1 ILE 77 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 3mzoA1 ILE 77 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.86 3mzoA1 LYS 78 H 0.00 0.11 0.26 -0.55 8.42 8.24 3mzoA1 LYS 78 HA 0.01 0.16 0.43 -0.75 4.32 4.16 3mzoA1 LYS 78 HB2 0.01 -0.04 0.05 -0.04 1.87 1.85 3mzoA1 LYS 78 HB3 0.01 0.02 0.07 -0.04 1.79 1.84 3mzoA1 LYS 78 HG2 -0.01 0.05 0.14 -0.04 1.46 1.60 3mzoA1 LYS 78 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.38 3mzoA1 LYS 78 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.57 3mzoA1 LYS 78 HD3 -0.01 -0.02 -0.39 -0.04 1.68 1.22 3mzoA1 LYS 78 HE2 -0.04 0.08 -0.04 -0.04 2.99 2.95 3mzoA1 LYS 78 HE3 -0.11 -0.04 -0.01 -0.04 2.99 2.78 3mzoA1 THR 79 H -0.01 -0.06 -0.04 -0.55 8.28 7.63 3mzoA1 THR 79 HA -0.02 0.11 0.54 -0.75 4.39 4.27 3mzoA1 THR 79 HB -0.06 0.04 0.08 -0.04 4.32 4.34 3mzoA1 THR 79 HG23 -0.04 -0.02 0.01 -0.04 1.22 1.13 3mzoA1 PRO 80 HA -0.02 0.14 0.36 -0.51 4.44 4.41 3mzoA1 PRO 80 HB2 -0.04 0.06 -0.08 -0.04 2.28 2.19 3mzoA1 PRO 80 HB3 -0.01 0.05 0.07 -0.04 2.02 2.08 3mzoA1 PRO 80 HG2 -0.03 -0.01 -0.07 -0.04 2.03 1.88 3mzoA1 PRO 80 HG3 -0.00 0.10 -0.11 -0.04 2.03 1.97 3mzoA1 PRO 80 HD2 -0.06 0.04 0.08 -0.04 3.68 3.69 3mzoA1 PRO 80 HD3 -0.03 0.09 0.17 -0.04 3.65 3.83 3mzoA1 VAL 81 H -0.03 0.12 0.10 -0.55 8.24 7.88 3mzoA1 VAL 81 HA -0.06 -0.00 0.34 -0.75 4.13 3.66 3mzoA1 VAL 81 HB -0.03 -0.04 0.15 -0.04 2.12 2.16 3mzoA1 VAL 81 HG13 -0.03 0.09 -0.16 -0.04 0.97 0.84 3mzoA1 VAL 81 HG23 -0.01 0.02 0.04 -0.04 0.95 0.95 3mzoA1 LYS 82 H -0.18 -0.05 0.22 -0.55 8.42 7.85 3mzoA1 LYS 82 HA -0.23 0.00 0.87 -0.75 4.32 4.21 3mzoA1 LYS 82 HB2 -0.60 0.00 0.14 -0.04 1.87 1.37 3mzoA1 LYS 82 HB3 -1.38 0.00 0.00 -0.04 1.79 0.37 3mzoA1 LYS 82 HG2 -0.26 -0.01 0.01 -0.04 1.46 1.16 3mzoA1 LYS 82 HG3 -0.21 0.10 -0.24 -0.04 1.46 1.07 3mzoA1 LYS 82 HD2 -0.22 0.00 -0.03 -0.04 1.69 1.39 3mzoA1 LYS 82 HD3 -0.34 0.00 -0.02 -0.04 1.68 1.29 3mzoA1 LYS 82 HE2 -0.09 0.00 -0.03 -0.04 2.99 2.83 3mzoA1 LYS 82 HE3 -0.10 0.02 -0.06 -0.04 2.99 2.82 3mzoA1 TYR 83 H -0.32 0.05 0.19 -0.55 8.29 7.66 3mzoA1 TYR 83 HA 0.00 0.24 0.79 -0.75 4.56 4.84 3mzoA1 TYR 83 HB2 -0.00 0.02 -0.00 -0.04 3.06 3.04 3mzoA1 TYR 83 HB3 -0.00 0.05 0.09 -0.04 2.98 3.07 3mzoA1 TYR 83 HD2 -0.00 0.06 -0.07 -0.04 7.15 7.10 3mzoA1 TYR 83 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.80 3mzoA1 ALA 84 H 0.01 -0.09 0.09 -0.55 8.40 7.86 3mzoA1 ALA 84 HA 0.05 0.11 0.78 -0.75 4.34 4.53 3mzoA1 ALA 84 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 3mzoA1 THR 85 H 0.03 0.11 0.09 -0.55 8.28 7.96 3mzoA1 THR 85 HA 0.01 0.21 0.40 -0.75 4.39 4.25 3mzoA1 THR 85 HB 0.01 -0.03 0.21 -0.04 4.32 4.46 3mzoA1 THR 85 HG23 0.02 0.07 0.01 -0.04 1.22 1.28 3mzoA1 THR 86 H 0.01 0.15 0.17 -0.55 8.28 8.06 3mzoA1 THR 86 HA 0.01 0.23 0.78 -0.75 4.39 4.65 3mzoA1 THR 86 HB 0.01 -0.03 0.16 -0.04 4.32 4.41 3mzoA1 THR 86 HG23 0.01 0.02 -0.14 -0.04 1.22 1.07 3mzoA1 GLU 87 H 0.01 0.07 0.09 -0.55 8.60 8.22 3mzoA1 GLU 87 HA 0.01 0.13 0.43 -0.75 4.29 4.11 3mzoA1 GLU 87 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 3mzoA1 GLU 87 HB3 0.01 -0.04 0.08 -0.04 1.99 2.01 3mzoA1 LEU 88 H 0.02 -0.08 -0.35 -0.55 8.37 7.41 3mzoA1 LEU 88 HA 0.02 0.15 0.36 -0.75 4.35 4.13 3mzoA1 LEU 88 HB2 0.02 -0.11 0.05 -0.04 1.64 1.56 3mzoA1 LEU 88 HB3 0.03 0.10 0.03 -0.04 1.64 1.76 3mzoA1 LEU 88 HG 0.02 -0.13 0.05 -0.04 1.64 1.54 3mzoA1 LEU 88 HD13 0.03 -0.03 0.11 -0.04 0.93 1.01 3mzoA1 LEU 88 HD23 0.02 0.03 -0.02 -0.04 0.89 0.88 3mzoA1 ARG 89 H 0.02 0.14 -0.40 -0.55 8.46 7.67 3mzoA1 ARG 89 HA 0.02 0.08 0.54 -0.75 4.34 4.22 3mzoA1 ARG 89 HB2 0.01 0.05 0.14 -0.04 1.90 2.06 3mzoA1 ARG 89 HB3 0.02 -0.02 0.02 -0.04 1.80 1.78 3mzoA1 ARG 89 HG2 0.02 -0.04 0.04 -0.04 1.67 1.64 3mzoA1 ARG 89 HG3 0.02 -0.07 -0.04 -0.04 1.67 1.53 3mzoA1 ARG 89 HD2 0.01 0.03 -0.00 -0.04 3.22 3.21 3mzoA1 ARG 89 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 3mzoA1 GLU 90 H 0.02 0.38 -0.29 -0.55 8.60 8.16 3mzoA1 GLU 90 HA 0.02 0.05 0.49 -0.75 4.29 4.09 3mzoA1 GLU 90 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 3mzoA1 GLU 90 HB3 0.02 -0.04 0.13 -0.04 1.99 2.05 3mzoA1 GLU 90 HG2 0.02 -0.02 0.04 -0.04 2.34 2.33 3mzoA1 GLU 90 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.30 3mzoA1 LEU 92 HA 0.03 -0.08 0.34 -0.75 4.35 3.89 3mzoA1 LEU 92 HB2 0.02 0.09 0.13 -0.04 1.64 1.84 3mzoA1 LEU 92 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 3mzoA1 LEU 92 HG 0.02 0.11 0.11 -0.04 1.64 1.84 3mzoA1 LEU 92 HD13 0.02 -0.03 0.00 -0.04 0.93 0.89 3mzoA1 LEU 92 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 3mzoA1 SER 93 H 0.03 0.49 -0.84 -0.55 8.46 7.59 3mzoA1 SER 93 HA 0.04 0.03 0.50 -0.75 4.49 4.31 3mzoA1 SER 93 HB2 0.03 0.09 0.17 -0.04 3.95 4.20 3mzoA1 SER 93 HB3 0.03 -0.07 0.03 -0.04 3.93 3.88 3mzoA1 GLU 94 H 0.03 0.54 0.28 -0.55 8.60 8.90 3mzoA1 GLU 94 HA 0.03 0.04 0.50 -0.75 4.29 4.11 3mzoA1 GLU 94 HB2 0.02 0.07 0.14 -0.04 2.09 2.28 3mzoA1 GLU 94 HB3 0.02 0.00 0.05 -0.04 1.99 2.02 3mzoA1 GLU 94 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.16 3mzoA1 GLU 94 HG3 0.02 -0.02 0.04 -0.04 2.34 2.35 3mzoA1 VAL 95 H 0.03 0.16 -0.20 -0.55 8.24 7.69 3mzoA1 VAL 95 HA 0.03 -0.01 0.40 -0.75 4.13 3.80 3mzoA1 VAL 95 HB 0.04 0.17 0.13 -0.04 2.12 2.42 3mzoA1 VAL 95 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 3mzoA1 VAL 95 HG23 0.02 -0.02 0.03 -0.04 0.95 0.95 3mzoA1 GLU 96 H 0.05 0.47 -0.18 -0.55 8.60 8.39 3mzoA1 GLU 96 HA 0.13 0.03 0.38 -0.75 4.29 4.08 3mzoA1 GLU 96 HB2 0.07 0.08 0.13 -0.04 2.09 2.32 3mzoA1 GLU 96 HB3 0.07 0.07 0.16 -0.04 1.99 2.25 3mzoA1 GLU 96 HG2 0.16 -0.00 0.06 -0.04 2.34 2.52 3mzoA1 GLU 96 HG3 0.05 -0.02 -0.03 -0.04 2.34 2.31 3mzoA1 GLU 97 H 0.06 0.43 -0.16 -0.55 8.60 8.38 3mzoA1 GLU 97 HA 0.08 0.00 0.43 -0.75 4.29 4.05 3mzoA1 GLU 97 HB2 0.05 0.17 0.27 -0.04 2.09 2.54 3mzoA1 GLU 97 HB3 0.04 -0.02 0.06 -0.04 1.99 2.03 3mzoA1 GLU 97 HG2 0.05 -0.04 0.03 -0.04 2.34 2.33 3mzoA1 GLU 97 HG3 0.05 -0.02 0.08 -0.04 2.34 2.41 3mzoA1 SER 98 H 0.04 0.54 -0.13 -0.55 8.46 8.37 3mzoA1 SER 98 HA 0.02 -0.04 0.30 -0.75 4.49 4.01 3mzoA1 SER 98 HB2 0.01 0.15 0.17 -0.04 3.95 4.24 3mzoA1 SER 98 HB3 0.01 -0.10 0.12 -0.04 3.93 3.92 3mzoA1 THR 100 HA 0.08 -0.12 0.33 -0.75 4.39 3.92 3mzoA1 THR 100 HB 0.14 0.13 0.13 -0.04 4.32 4.68 3mzoA1 THR 100 HG23 0.23 -0.01 -0.14 -0.04 1.22 1.27 3mzoA1 LYS 101 H 0.05 0.64 -0.68 -0.55 8.42 7.87 3mzoA1 LYS 101 HA 0.07 -0.04 0.42 -0.75 4.32 4.02 3mzoA1 LYS 101 HB2 0.05 -0.01 0.09 -0.04 1.87 1.95 3mzoA1 LYS 101 HB3 0.03 0.21 0.20 -0.04 1.79 2.19 3mzoA1 LYS 101 HG2 0.01 -0.01 -0.24 -0.04 1.46 1.18 3mzoA1 LYS 101 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.37 3mzoA1 LYS 101 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.58 3mzoA1 LYS 101 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 3mzoA1 LYS 101 HE2 0.01 0.15 0.06 -0.04 2.99 3.17 3mzoA1 LYS 101 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3mzoA1 ASN 102 H -0.02 0.68 0.30 -0.55 8.53 8.95 3mzoA1 ASN 102 HA -0.02 -0.00 0.39 -0.75 4.76 4.37 3mzoA1 ASN 102 HB2 -0.06 0.07 0.02 -0.04 2.88 2.87 3mzoA1 ASN 102 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 3mzoA1 ASN 102 HD21 -0.01 -0.07 0.04 -0.04 7.03 6.94 3mzoA1 ASN 102 HD22 -0.03 0.00 0.01 -0.04 7.74 7.68 3mzoA1 PHE 103 H 0.01 0.22 -0.35 -0.55 8.34 7.67 3mzoA1 PHE 103 HA -0.09 0.02 0.32 -0.75 4.62 4.12 3mzoA1 PHE 103 HB2 -0.45 -0.00 0.04 -0.04 3.15 2.69 3mzoA1 PHE 103 HB3 -0.14 0.19 0.14 -0.04 3.06 3.21 3mzoA1 PHE 103 HD2 0.13 0.04 -0.10 -0.04 7.28 7.32 3mzoA1 PHE 103 HE2 0.17 -0.01 -0.12 -0.04 7.38 7.38 3mzoA1 PHE 103 HZ 0.34 -0.03 -0.11 -0.04 7.32 7.48 3mzoA1 ILE 104 H 0.18 0.67 -0.07 -0.55 8.25 8.48 3mzoA1 ILE 104 HA -0.16 -0.05 0.32 -0.75 4.18 3.54 3mzoA1 ILE 104 HB 0.10 0.14 0.13 -0.04 1.89 2.22 3mzoA1 ILE 104 HG12 0.26 -0.10 -0.08 -0.04 1.49 1.53 3mzoA1 ILE 104 HG13 0.42 0.10 0.01 -0.04 1.21 1.70 3mzoA1 ILE 104 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.78 3mzoA1 ILE 104 HD13 0.20 0.01 -0.23 -0.04 0.88 0.81 3mzoA1 SER 105 H -0.03 0.50 -0.21 -0.55 8.46 8.17 3mzoA1 SER 105 HA -0.04 -0.00 0.43 -0.75 4.49 4.13 3mzoA1 SER 105 HB2 -0.03 0.11 0.12 -0.04 3.95 4.11 3mzoA1 SER 105 HB3 -0.03 -0.07 -0.02 -0.04 3.93 3.77 3mzoA1 ARG 106 H -0.13 0.42 -0.21 -0.55 8.46 7.99 3mzoA1 ARG 106 HA -0.07 0.02 0.52 -0.75 4.34 4.05 3mzoA1 ARG 106 HB2 -0.07 0.05 0.11 -0.04 1.90 1.95 3mzoA1 ARG 106 HB3 -0.14 0.05 0.11 -0.04 1.80 1.78 3mzoA1 ARG 106 HG2 -0.06 -0.00 -0.07 -0.04 1.67 1.49 3mzoA1 ARG 106 HG3 -0.04 -0.07 0.03 -0.04 1.67 1.55 3mzoA1 ARG 106 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 3mzoA1 ARG 106 HD3 -0.03 0.02 -0.06 -0.04 3.22 3.11 3mzoA1 GLU 107 H -0.36 0.51 -0.02 -0.55 8.60 8.18 3mzoA1 GLU 107 HA -0.17 0.15 0.43 -0.75 4.29 3.94 3mzoA1 GLU 107 HB2 -1.04 -0.00 -0.09 -0.04 2.09 0.92 3mzoA1 GLU 107 HB3 -0.31 -0.05 -0.11 -0.04 1.99 1.48 3mzoA1 GLU 107 HG2 -0.40 0.01 0.00 -0.04 2.34 1.92 3mzoA1 GLU 107 HG3 -0.61 -0.07 -0.06 -0.04 2.34 1.55 3mzoA1 ILE 108 H -0.25 0.36 -0.01 -0.55 8.25 7.80 3mzoA1 ILE 108 HA -0.17 0.11 0.64 -0.75 4.18 4.01 3mzoA1 ILE 108 HB -0.08 0.14 0.07 -0.04 1.89 1.99 3mzoA1 ILE 108 HG12 -0.36 0.00 -0.09 -0.04 1.49 1.00 3mzoA1 ILE 108 HG13 -0.21 -0.05 -0.07 -0.04 1.21 0.84 3mzoA1 ILE 108 HG23 -0.01 0.01 -0.24 -0.04 0.93 0.65 3mzoA1 ILE 108 HD13 -0.48 0.02 -0.18 -0.04 0.88 0.20 3mzoA1 PRO 109 HA -0.00 0.14 0.51 -0.51 4.44 4.57 3mzoA1 PRO 109 HB2 0.18 -0.15 0.05 -0.04 2.28 2.32 3mzoA1 PRO 109 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 3mzoA1 PRO 109 HG2 0.10 -0.09 0.13 -0.04 2.03 2.13 3mzoA1 PRO 109 HG3 0.02 0.18 0.15 -0.04 2.03 2.33 3mzoA1 PRO 109 HD2 0.05 -0.01 0.14 -0.04 3.68 3.82 3mzoA1 PRO 109 HD3 -0.06 0.34 0.15 -0.04 3.65 4.04 3mzoA1 ALA 110 H -0.01 0.17 0.18 -0.55 8.40 8.19 3mzoA1 ALA 110 HA -0.01 0.14 0.38 -0.75 4.34 4.10 3mzoA1 ALA 110 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 3mzoA1 THR 111 H -0.10 0.07 -0.17 -0.55 8.28 7.53 3mzoA1 THR 111 HA -0.20 0.06 0.33 -0.75 4.39 3.82 3mzoA1 THR 111 HB -0.57 -0.01 0.01 -0.04 4.32 3.71 3mzoA1 THR 111 HG23 -0.63 0.00 -0.03 -0.04 1.22 0.52 3mzoA1 PHE 112 H 0.02 0.39 -0.41 -0.55 8.34 7.79 3mzoA1 PHE 112 HA 0.05 0.12 0.82 -0.75 4.62 4.86 3mzoA1 PHE 112 HB2 0.04 0.10 0.00 -0.04 3.15 3.25 3mzoA1 PHE 112 HB3 0.25 -0.05 0.09 -0.04 3.06 3.31 3mzoA1 PHE 112 HD2 0.02 0.00 -0.01 -0.04 7.28 7.25 3mzoA1 PHE 112 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 3mzoA1 PHE 112 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 3mzoA1 GLN 113 H 0.07 0.42 -0.14 -0.55 8.47 8.26 3mzoA1 GLN 113 HA 0.15 0.02 0.40 -0.75 4.36 4.18 3mzoA1 GLN 113 HB2 0.03 0.08 0.10 -0.04 2.15 2.32 3mzoA1 GLN 113 HB3 0.05 -0.06 -0.05 -0.04 2.02 1.92 3mzoA1 GLN 113 HG2 0.01 0.07 -0.11 -0.04 2.40 2.33 3mzoA1 GLN 113 HG3 0.02 0.12 -0.41 -0.04 2.39 2.08 3mzoA1 GLN 113 HE21 -0.02 -0.07 0.06 -0.04 6.97 6.89 3mzoA1 GLN 113 HE22 -0.03 0.59 0.01 -0.04 7.69 8.22 3mzoA1 PRO 114 HA 0.05 0.07 0.36 -0.51 4.44 4.41 3mzoA1 PRO 114 HB2 0.01 0.01 0.02 -0.04 2.28 2.28 3mzoA1 PRO 114 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 3mzoA1 PRO 114 HG2 -0.02 0.06 0.03 -0.04 2.03 2.06 3mzoA1 PRO 114 HG3 0.01 0.02 0.01 -0.04 2.03 2.03 3mzoA1 PRO 114 HD2 0.00 0.20 -0.16 -0.04 3.68 3.68 3mzoA1 PRO 114 HD3 0.01 0.24 0.08 -0.04 3.65 3.94 3mzoA1 ILE 115 H 0.07 0.20 -0.20 -0.55 8.25 7.78 3mzoA1 ILE 115 HA 0.02 0.05 0.50 -0.75 4.18 3.99 3mzoA1 ILE 115 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 3mzoA1 ILE 115 HG12 -0.06 -0.01 -0.01 -0.04 1.49 1.37 3mzoA1 ILE 115 HG13 -0.25 0.02 -0.11 -0.04 1.21 0.83 3mzoA1 ILE 115 HG23 0.01 0.02 0.06 -0.04 0.93 0.98 3mzoA1 ILE 115 HD13 0.02 -0.01 0.04 -0.04 0.88 0.89 3mzoA1 TYR 116 H 0.13 0.55 -0.10 -0.55 8.29 8.32 3mzoA1 TYR 116 HA 0.00 0.00 0.51 -0.75 4.56 4.32 3mzoA1 TYR 116 HB2 0.02 0.10 0.08 -0.04 3.06 3.22 3mzoA1 TYR 116 HB3 0.04 0.01 -0.03 -0.04 2.98 2.96 3mzoA1 TYR 116 HD2 -0.09 0.17 0.00 -0.04 7.15 7.19 3mzoA1 TYR 116 HE2 -0.42 -0.02 -0.04 -0.04 6.85 6.33 3mzoA1 ARG 117 H 0.13 0.63 -0.15 -0.55 8.46 8.51 3mzoA1 ARG 117 HA 0.12 0.04 0.42 -0.75 4.34 4.17 3mzoA1 ARG 117 HB2 0.09 0.19 0.10 -0.04 1.90 2.25 3mzoA1 ARG 117 HB3 0.09 0.03 0.07 -0.04 1.80 1.95 3mzoA1 ARG 117 HG2 0.07 -0.03 -0.05 -0.04 1.67 1.62 3mzoA1 ARG 117 HG3 0.08 0.01 0.00 -0.04 1.67 1.72 3mzoA1 ARG 117 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 3mzoA1 ARG 117 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.15 3mzoA1 HIS 118 H 0.13 0.46 -0.18 -0.55 8.41 8.28 3mzoA1 HIS 118 HA 0.02 0.02 0.43 -0.75 4.63 4.34 3mzoA1 HIS 118 HB2 -0.00 -0.03 0.10 -0.04 3.26 3.29 3mzoA1 HIS 118 HB3 -0.04 0.15 0.17 -0.04 3.20 3.45 3mzoA1 HIS 118 HD2 -0.03 -0.00 -0.15 -0.04 6.97 6.74 3mzoA1 HIS 118 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.61 3mzoA1 LEU 119 H -0.03 0.49 -0.06 -0.55 8.37 8.22 3mzoA1 LEU 119 HA -0.18 0.01 0.40 -0.75 4.35 3.82 3mzoA1 LEU 119 HB2 -0.15 0.02 0.09 -0.04 1.64 1.55 3mzoA1 LEU 119 HB3 -0.07 -0.03 0.01 -0.04 1.64 1.51 3mzoA1 LEU 119 HG -0.13 0.18 0.02 -0.04 1.64 1.68 3mzoA1 LEU 119 HD13 -0.55 -0.04 -0.11 -0.04 0.93 0.19 3mzoA1 LEU 119 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.78 3mzoA1 LEU 120 H 0.04 0.38 -0.36 -0.55 8.37 7.88 3mzoA1 LEU 120 HA 0.08 0.15 0.65 -0.75 4.35 4.48 3mzoA1 LEU 120 HB2 0.17 0.11 0.03 -0.04 1.64 1.91 3mzoA1 LEU 120 HB3 0.20 -0.09 0.10 -0.04 1.64 1.82 3mzoA1 LEU 120 HG 0.19 0.04 -0.01 -0.04 1.64 1.81 3mzoA1 LEU 120 HD13 0.31 -0.03 -0.06 -0.04 0.93 1.11 3mzoA1 LEU 120 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.77 3mzoA1 LYS 121 H -0.02 0.20 -0.37 -0.55 8.42 7.68 3mzoA1 LYS 121 HA 0.05 0.05 0.64 -0.75 4.32 4.32 3mzoA1 LYS 121 HB2 0.03 -0.16 0.11 -0.04 1.87 1.81 3mzoA1 LYS 121 HB3 0.03 0.18 0.11 -0.04 1.79 2.07 3mzoA1 LYS 121 HG2 -0.11 0.29 -0.02 -0.04 1.46 1.58 3mzoA1 LYS 121 HG3 -0.03 0.11 -0.37 -0.04 1.46 1.13 3mzoA1 LYS 121 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.58 3mzoA1 LYS 121 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 3mzoA1 LYS 121 HE2 0.01 0.02 -0.01 -0.04 2.99 2.98 3mzoA1 LYS 121 HE3 0.02 0.03 -0.05 -0.04 2.99 2.95 3mzoA1 GLU 122 H 0.03 0.05 0.11 -0.55 8.60 8.25 3mzoA1 GLU 122 HA 0.04 0.03 0.37 -0.75 4.29 3.97 3mzoA1 GLU 122 HB2 0.03 0.02 0.14 -0.04 2.09 2.25 3mzoA1 GLU 122 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 3mzoA1 GLU 122 HG2 0.02 0.00 0.01 -0.04 2.34 2.34 3mzoA1 GLU 122 HG3 0.02 0.05 -0.23 -0.04 2.34 2.14 3mzoA1 GLY 123 H 0.03 0.09 0.21 -0.55 8.43 8.20 3mzoA1 GLY 123 HA2 -0.02 0.14 0.57 -0.51 4.01 4.18 3mzoA1 GLY 123 HA3 -0.01 0.06 0.32 -0.51 4.01 3.87 3mzoA1 LYS 124 H 0.00 0.05 0.02 -0.55 8.42 7.94 3mzoA1 LYS 124 HA -0.04 0.14 0.61 -0.75 4.32 4.28 3mzoA1 LYS 124 HB2 0.01 -0.02 0.13 -0.04 1.87 1.96 3mzoA1 LYS 124 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 3mzoA1 LYS 124 HG2 -0.07 0.02 -0.06 -0.04 1.46 1.31 3mzoA1 LYS 124 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.36 3mzoA1 LYS 124 HD2 0.01 0.00 0.00 -0.04 1.69 1.67 3mzoA1 LYS 124 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 3mzoA1 LYS 124 HE2 -0.09 0.03 -0.16 -0.04 2.99 2.73 3mzoA1 LYS 124 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.90 3mzoA1 ASP 125 H -0.02 0.16 0.19 -0.55 8.40 8.19 3mzoA1 ASP 125 HA 0.01 0.17 0.46 -0.75 4.63 4.52 3mzoA1 ASP 125 HB2 0.00 -0.13 0.18 -0.04 2.71 2.72 3mzoA1 ASP 125 HB3 0.00 0.22 -0.14 -0.04 2.70 2.74 3mzoA1 SER 126 H 0.00 0.15 0.13 -0.55 8.46 8.20 3mzoA1 SER 126 HA 0.03 0.23 0.65 -0.75 4.49 4.64 3mzoA1 SER 126 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 3mzoA1 SER 126 HB3 0.00 0.04 0.04 -0.04 3.93 3.96 3mzoA1 THR 127 H -0.01 0.01 -0.14 -0.55 8.28 7.59 3mzoA1 THR 127 HA -0.03 0.18 0.62 -0.75 4.39 4.41 3mzoA1 THR 127 HB -0.04 -0.04 0.16 -0.04 4.32 4.36 3mzoA1 THR 127 HG23 -0.01 0.04 0.05 -0.04 1.22 1.26 3mzoA1 LEU 128 H -0.06 0.19 0.18 -0.55 8.37 8.13 3mzoA1 LEU 128 HA -0.08 0.18 0.38 -0.75 4.35 4.09 3mzoA1 LEU 128 HB2 -0.08 0.09 0.15 -0.04 1.64 1.76 3mzoA1 LEU 128 HB3 -0.11 -0.08 0.16 -0.04 1.64 1.57 3mzoA1 LEU 128 HG -0.17 -0.05 -0.19 -0.04 1.64 1.18 3mzoA1 LEU 128 HD13 -0.11 0.01 0.05 -0.04 0.93 0.84 3mzoA1 LEU 128 HD23 -0.14 0.03 -0.06 -0.04 0.89 0.67 3mzoA1 GLU 129 H -0.10 0.05 -0.18 -0.55 8.60 7.82 3mzoA1 GLU 129 HA -0.18 0.12 0.43 -0.75 4.29 3.91 3mzoA1 GLU 129 HB2 -0.09 -0.00 -0.01 -0.04 2.09 1.95 3mzoA1 GLU 129 HB3 -0.12 0.12 -0.20 -0.04 1.99 1.75 3mzoA1 GLU 129 HG2 -0.17 0.14 0.05 -0.04 2.34 2.32 3mzoA1 GLU 129 HG3 -0.27 0.05 -0.02 -0.04 2.34 2.06 3mzoA1 GLY 130 H -0.07 -0.04 -0.29 -0.55 8.43 7.48 3mzoA1 GLY 130 HA2 -0.07 0.30 0.52 -0.51 4.01 4.25 3mzoA1 GLY 130 HA3 -0.05 -0.06 0.30 -0.51 4.01 3.70 3mzoA1 LYS 131 H -0.08 0.45 -0.31 -0.55 8.42 7.92 3mzoA1 LYS 131 HA -0.16 0.07 0.47 -0.75 4.32 3.95 3mzoA1 LYS 131 HB2 -0.07 0.05 0.10 -0.04 1.87 1.91 3mzoA1 LYS 131 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 3mzoA1 LYS 131 HG2 0.22 -0.02 0.04 -0.04 1.46 1.65 3mzoA1 LYS 131 HG3 0.02 0.11 -0.02 -0.04 1.46 1.53 3mzoA1 LYS 131 HD2 0.02 0.10 -0.03 -0.04 1.69 1.75 3mzoA1 LYS 131 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.47 3mzoA1 LYS 131 HE2 0.16 -0.02 0.01 -0.04 2.99 3.10 3mzoA1 LYS 131 HE3 0.15 0.00 0.02 -0.04 2.99 3.11 3mzoA1 ILE 132 H -0.16 0.47 -0.13 -0.55 8.25 7.88 3mzoA1 ILE 132 HA -0.23 0.00 0.46 -0.75 4.18 3.66 3mzoA1 ILE 132 HB -0.17 0.07 0.18 -0.04 1.89 1.93 3mzoA1 ILE 132 HG12 -0.16 -0.05 0.00 -0.04 1.49 1.24 3mzoA1 ILE 132 HG13 -0.18 0.19 0.10 -0.04 1.21 1.28 3mzoA1 ILE 132 HG23 -0.07 -0.00 -0.04 -0.04 0.93 0.78 3mzoA1 ILE 132 HD13 -0.23 -0.03 -0.10 -0.04 0.88 0.48 3mzoA1 LEU 133 H -0.15 0.45 -0.36 -0.55 8.37 7.76 3mzoA1 LEU 133 HA -0.16 -0.00 0.34 -0.75 4.35 3.77 3mzoA1 LEU 133 HB2 -0.12 -0.00 -0.01 -0.04 1.64 1.46 3mzoA1 LEU 133 HB3 -0.12 0.17 0.09 -0.04 1.64 1.74 3mzoA1 LEU 133 HG -0.17 -0.02 -0.32 -0.04 1.64 1.09 3mzoA1 LEU 133 HD13 -0.44 -0.03 -0.05 -0.04 0.93 0.37 3mzoA1 LEU 133 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 3mzoA1 ALA 134 H -0.22 0.45 -0.15 -0.55 8.40 7.93 3mzoA1 ALA 134 HA -0.16 -0.01 0.31 -0.75 4.34 3.73 3mzoA1 ALA 134 HB3 -0.37 0.03 0.12 -0.04 1.41 1.15 3mzoA1 ILE 135 H -0.41 0.55 -0.15 -0.55 8.25 7.69 3mzoA1 ILE 135 HA -0.30 0.07 0.38 -0.75 4.18 3.58 3mzoA1 ILE 135 HB -0.37 -0.05 0.03 -0.04 1.89 1.45 3mzoA1 ILE 135 HG12 -0.37 0.12 0.16 -0.04 1.49 1.36 3mzoA1 ILE 135 HG13 -0.34 0.01 -0.19 -0.04 1.21 0.65 3mzoA1 ILE 135 HG23 -0.57 0.04 0.02 -0.04 0.93 0.38 3mzoA1 ILE 135 HD13 -0.81 -0.02 -0.06 -0.04 0.88 -0.04 3mzoA1 SER 136 H -0.14 0.65 -0.10 -0.55 8.46 8.33 3mzoA1 SER 136 HA 0.10 -0.02 0.50 -0.75 4.49 4.32 3mzoA1 SER 136 HB2 -0.10 0.08 0.15 -0.04 3.95 4.04 3mzoA1 SER 136 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.93 3mzoA1 ASP 137 H -0.14 0.74 -0.04 -0.55 8.40 8.41 3mzoA1 ASP 137 HA -0.01 -0.01 0.52 -0.75 4.63 4.38 3mzoA1 ASP 137 HB2 -0.22 0.08 0.11 -0.04 2.71 2.64 3mzoA1 ASP 137 HB3 -0.07 0.12 0.11 -0.04 2.70 2.82 3mzoA1 LYS 138 H -0.07 0.43 -0.21 -0.55 8.42 8.02 3mzoA1 LYS 138 HA 0.02 0.02 0.54 -0.75 4.32 4.14 3mzoA1 LYS 138 HB2 -0.09 0.10 0.13 -0.04 1.87 1.97 3mzoA1 LYS 138 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.75 3mzoA1 LYS 138 HG2 -0.04 0.20 0.09 -0.04 1.46 1.67 3mzoA1 LYS 138 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 3mzoA1 LYS 138 HD2 0.01 -0.05 0.04 -0.04 1.69 1.65 3mzoA1 LYS 138 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.54 3mzoA1 LYS 138 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3mzoA1 LYS 138 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 3mzoA1 VAL 139 H -0.04 0.67 -0.06 -0.55 8.24 8.25 3mzoA1 VAL 139 HA 0.01 0.01 0.56 -0.75 4.13 3.96 3mzoA1 VAL 139 HB 0.06 0.07 0.19 -0.04 2.12 2.40 3mzoA1 VAL 139 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.98 3mzoA1 VAL 139 HG23 -0.23 0.04 0.02 -0.04 0.95 0.75 3mzoA1 ASP 140 H 0.05 0.58 -0.16 -0.55 8.40 8.32 3mzoA1 ASP 140 HA 0.09 0.01 0.38 -0.75 4.63 4.37 3mzoA1 ASP 140 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 3mzoA1 ASP 140 HB3 0.21 0.12 0.10 -0.04 2.70 3.08 3mzoA1 LEU 141 H 0.12 0.53 -0.11 -0.55 8.37 8.37 3mzoA1 LEU 141 HA 0.12 -0.03 0.47 -0.75 4.35 4.16 3mzoA1 LEU 141 HB2 0.09 0.08 0.14 -0.04 1.64 1.90 3mzoA1 LEU 141 HB3 0.07 0.12 0.14 -0.04 1.64 1.93 3mzoA1 LEU 141 HG 0.09 -0.07 -0.10 -0.04 1.64 1.52 3mzoA1 LEU 141 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 3mzoA1 LEU 141 HD23 0.04 0.03 0.01 -0.04 0.89 0.93 3mzoA1 LEU 142 H 0.10 0.65 -0.22 -0.55 8.37 8.35 3mzoA1 LEU 142 HA 0.10 -0.03 0.48 -0.75 4.35 4.14 3mzoA1 LEU 142 HB2 -0.00 0.13 0.13 -0.04 1.64 1.85 3mzoA1 LEU 142 HB3 0.12 0.11 0.13 -0.04 1.64 1.96 3mzoA1 LEU 142 HG -0.00 -0.06 -0.06 -0.04 1.64 1.48 3mzoA1 LEU 142 HD13 -0.56 -0.03 0.04 -0.04 0.93 0.34 3mzoA1 LEU 142 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 3mzoA1 TYR 143 H 0.34 0.63 -0.09 -0.55 8.29 8.63 3mzoA1 TYR 143 HA 0.20 0.01 0.49 -0.75 4.56 4.51 3mzoA1 TYR 143 HB2 0.05 0.11 0.17 -0.04 3.06 3.35 3mzoA1 TYR 143 HB3 0.07 -0.05 -0.04 -0.04 2.98 2.92 3mzoA1 TYR 143 HD2 0.08 0.14 0.02 -0.04 7.15 7.35 3mzoA1 TYR 143 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.86 3mzoA1 GLU 144 H 0.18 0.76 -0.05 -0.55 8.60 8.95 3mzoA1 GLU 144 HA 0.12 0.01 0.44 -0.75 4.29 4.11 3mzoA1 GLU 144 HB2 0.15 0.12 0.18 -0.04 2.09 2.50 3mzoA1 GLU 144 HB3 0.18 -0.06 -0.05 -0.04 1.99 2.03 3mzoA1 GLU 144 HG2 -0.24 -0.05 0.01 -0.04 2.34 2.01 3mzoA1 GLU 144 HG3 0.02 0.21 0.03 -0.04 2.34 2.56 3mzoA1 SER 145 H 0.21 0.58 -0.17 -0.55 8.46 8.53 3mzoA1 SER 145 HA 0.19 -0.03 0.43 -0.75 4.49 4.32 3mzoA1 SER 145 HB2 0.34 0.05 0.17 -0.04 3.95 4.46 3mzoA1 SER 145 HB3 0.29 -0.01 0.11 -0.04 3.93 4.28 3mzoA1 PHE 146 H 0.33 0.69 -0.06 -0.55 8.34 8.75 3mzoA1 PHE 146 HA -0.01 -0.03 0.44 -0.75 4.62 4.26 3mzoA1 PHE 146 HB2 0.09 0.05 0.12 -0.04 3.15 3.37 3mzoA1 PHE 146 HB3 -0.07 0.06 0.15 -0.04 3.06 3.17 3mzoA1 PHE 146 HD2 -0.11 -0.01 -0.09 -0.04 7.28 7.02 3mzoA1 PHE 146 HE2 -0.06 -0.00 -0.07 -0.04 7.38 7.21 3mzoA1 PHE 146 HZ -0.04 0.00 -0.09 -0.04 7.32 7.15 3mzoA1 GLY 147 H 0.19 0.68 -0.19 -0.55 8.43 8.56 3mzoA1 GLY 147 HA2 -0.04 0.01 0.44 -0.51 4.01 3.91 3mzoA1 GLY 147 HA3 0.08 0.09 0.31 -0.51 4.01 3.98 3mzoA1 GLU 148 H -0.09 0.47 -0.16 -0.55 8.60 8.27 3mzoA1 GLU 148 HA -0.09 -0.03 0.44 -0.75 4.29 3.86 3mzoA1 GLU 148 HB2 -0.68 0.12 0.18 -0.04 2.09 1.66 3mzoA1 GLU 148 HB3 -0.73 -0.08 0.07 -0.04 1.99 1.21 3mzoA1 GLU 148 HG2 -0.22 0.23 0.12 -0.04 2.34 2.43 3mzoA1 GLU 148 HG3 -0.85 0.00 0.06 -0.04 2.34 1.51 3mzoA1 ILE 149 H -0.16 0.53 -0.13 -0.55 8.25 7.95 3mzoA1 ILE 149 HA -0.06 0.06 0.41 -0.75 4.18 3.84 3mzoA1 ILE 149 HB -0.26 0.14 0.17 -0.04 1.89 1.89 3mzoA1 ILE 149 HG12 0.03 -0.07 -0.05 -0.04 1.49 1.36 3mzoA1 ILE 149 HG13 0.03 0.05 0.01 -0.04 1.21 1.25 3mzoA1 ILE 149 HG23 -0.14 -0.02 -0.09 -0.04 0.93 0.65 3mzoA1 ILE 149 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.57 3mzoA1 GLN 150 H -0.41 0.68 -0.10 -0.55 8.47 8.10 3mzoA1 GLN 150 HA -0.28 0.02 0.35 -0.75 4.36 3.70 3mzoA1 GLN 150 HB2 -0.82 0.13 0.12 -0.04 2.15 1.54 3mzoA1 GLN 150 HB3 -0.26 0.05 0.07 -0.04 2.02 1.84 3mzoA1 GLN 150 HG2 -0.15 -0.01 0.01 -0.04 2.40 2.22 3mzoA1 GLN 150 HG3 -0.28 -0.01 0.01 -0.04 2.39 2.08 3mzoA1 GLN 150 HE21 0.16 -0.02 -0.01 -0.04 6.97 7.06 3mzoA1 GLN 150 HE22 0.04 -0.00 -0.01 -0.04 7.69 7.67 3mzoA1 LYS 151 H -0.14 0.37 -0.34 -0.55 8.42 7.76 3mzoA1 LYS 151 HA -0.19 0.09 0.64 -0.75 4.32 4.10 3mzoA1 LYS 151 HB2 -0.06 0.03 0.13 -0.04 1.87 1.92 3mzoA1 LYS 151 HB3 -0.58 -0.08 0.12 -0.04 1.79 1.20 3mzoA1 LYS 151 HG2 -0.16 -0.03 0.01 -0.04 1.46 1.23 3mzoA1 LYS 151 HG3 -0.11 0.12 0.01 -0.04 1.46 1.44 3mzoA1 LYS 151 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.48 3mzoA1 LYS 151 HD3 -0.09 -0.05 -0.04 -0.04 1.68 1.46 3mzoA1 LYS 151 HE2 0.02 -0.05 -0.09 -0.04 2.99 2.83 3mzoA1 LYS 151 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.88 3mzoA1 GLY 152 H -0.06 0.44 -0.39 -0.55 8.43 7.87 3mzoA1 GLY 152 HA2 -0.00 0.05 0.25 -0.51 4.01 3.80 3mzoA1 GLY 152 HA3 0.01 0.08 0.61 -0.51 4.01 4.20 3mzoA1 ASN 153 H 0.15 0.54 0.06 -0.55 8.53 8.73 3mzoA1 ASN 153 HA 0.26 0.05 0.40 -0.75 4.76 4.71 3mzoA1 ASN 153 HB2 0.07 0.04 0.12 -0.04 2.88 3.06 3mzoA1 ASN 153 HB3 -0.01 -0.06 -0.08 -0.04 2.79 2.60 3mzoA1 ASN 153 HD21 0.03 0.55 0.12 -0.04 7.03 7.68 3mzoA1 ASN 153 HD22 -0.27 -0.18 0.07 -0.04 7.74 7.32 3mzoA1 PRO 154 HA 0.08 0.20 0.43 -0.51 4.44 4.64 3mzoA1 PRO 154 HB2 0.04 -0.05 0.07 -0.04 2.28 2.30 3mzoA1 PRO 154 HB3 0.05 0.10 0.10 -0.04 2.02 2.23 3mzoA1 PRO 154 HG2 0.06 -0.06 0.03 -0.04 2.03 2.02 3mzoA1 PRO 154 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 3mzoA1 PRO 154 HD2 0.12 0.01 0.21 -0.04 3.68 3.98 3mzoA1 PRO 154 HD3 0.10 0.26 0.25 -0.04 3.65 4.21 3mzoA1 GLU 155 H 0.21 0.13 -0.15 -0.55 8.60 8.25 3mzoA1 GLU 155 HA 0.07 0.08 0.55 -0.75 4.29 4.23 3mzoA1 GLU 155 HB2 0.34 0.08 0.10 -0.04 2.09 2.57 3mzoA1 GLU 155 HB3 -0.02 -0.17 0.01 -0.04 1.99 1.77 3mzoA1 GLU 155 HG2 0.15 0.05 0.06 -0.04 2.34 2.57 3mzoA1 GLU 155 HG3 0.11 0.02 0.06 -0.04 2.34 2.48 3mzoA1 ASN 156 H 0.03 0.20 0.24 -0.55 8.53 8.46 3mzoA1 ASN 156 HA 0.06 0.00 0.43 -0.75 4.76 4.49 3mzoA1 ASN 156 HB2 0.02 0.00 0.15 -0.04 2.88 3.01 3mzoA1 ASN 156 HB3 0.01 -0.01 0.12 -0.04 2.79 2.86 3mzoA1 ASN 156 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 3mzoA1 ASN 156 HD22 0.03 0.00 0.09 -0.04 7.74 7.82 3mzoA1 ILE 157 H -0.09 0.13 -0.19 -0.55 8.25 7.56 3mzoA1 ILE 157 HA -0.09 0.08 0.38 -0.75 4.18 3.79 3mzoA1 ILE 157 HB -0.17 0.01 0.09 -0.04 1.89 1.78 3mzoA1 ILE 157 HG12 -0.20 0.05 -0.00 -0.04 1.49 1.30 3mzoA1 ILE 157 HG13 -0.24 0.01 -0.05 -0.04 1.21 0.88 3mzoA1 ILE 157 HG23 -0.74 0.02 -0.12 -0.04 0.93 0.05 3mzoA1 ILE 157 HD13 -0.09 -0.00 0.05 -0.04 0.88 0.80 3mzoA1 PHE 158 H -0.10 0.32 -0.40 -0.55 8.34 7.61 3mzoA1 PHE 158 HA 0.07 0.06 0.44 -0.75 4.62 4.43 3mzoA1 PHE 158 HB2 0.04 0.16 0.05 -0.04 3.15 3.35 3mzoA1 PHE 158 HB3 0.06 0.08 0.08 -0.04 3.06 3.25 3mzoA1 PHE 158 HD2 0.05 0.08 0.01 -0.04 7.28 7.38 3mzoA1 PHE 158 HE2 0.03 0.04 -0.03 -0.04 7.38 7.38 3mzoA1 PHE 158 HZ -0.02 0.14 -0.13 -0.04 7.32 7.27 3mzoA1 VAL 159 H 0.12 0.25 -0.14 -0.55 8.24 7.92 3mzoA1 VAL 159 HA 0.11 0.08 0.53 -0.75 4.13 4.09 3mzoA1 VAL 159 HB 0.05 0.10 0.18 -0.04 2.12 2.41 3mzoA1 VAL 159 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 3mzoA1 VAL 159 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 3mzoA1 GLU 160 H 0.05 0.38 -0.16 -0.55 8.60 8.32 3mzoA1 GLU 160 HA 0.06 0.03 0.37 -0.75 4.29 4.00 3mzoA1 GLU 160 HB2 -0.01 0.13 0.17 -0.04 2.09 2.33 3mzoA1 GLU 160 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.97 3mzoA1 GLU 160 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3mzoA1 GLU 160 HG3 0.01 0.05 -0.00 -0.04 2.34 2.36 3mzoA1 ILE 161 H 0.07 0.52 -0.07 -0.55 8.25 8.21 3mzoA1 ILE 161 HA 0.05 0.05 0.50 -0.75 4.18 4.03 3mzoA1 ILE 161 HB 0.15 0.05 0.17 -0.04 1.89 2.22 3mzoA1 ILE 161 HG12 0.01 0.05 0.07 -0.04 1.49 1.58 3mzoA1 ILE 161 HG13 -0.02 0.04 0.09 -0.04 1.21 1.28 3mzoA1 ILE 161 HG23 0.12 0.02 -0.11 -0.04 0.93 0.92 3mzoA1 ILE 161 HD13 -0.05 -0.03 -0.10 -0.04 0.88 0.66 3mzoA1 TYR 162 H 0.26 0.50 -0.19 -0.55 8.29 8.32 3mzoA1 TYR 162 HA 0.10 0.04 0.42 -0.75 4.56 4.36 3mzoA1 TYR 162 HB2 0.14 0.03 0.12 -0.04 3.06 3.30 3mzoA1 TYR 162 HB3 0.10 0.10 0.21 -0.04 2.98 3.35 3mzoA1 TYR 162 HD2 0.11 0.03 -0.10 -0.04 7.15 7.15 3mzoA1 TYR 162 HE2 0.02 0.03 -0.06 -0.04 6.85 6.80 3mzoA1 SER 163 H 0.22 0.54 -0.20 -0.55 8.46 8.47 3mzoA1 SER 163 HA 0.10 0.00 0.27 -0.75 4.49 4.10 3mzoA1 SER 163 HB2 0.08 0.00 0.15 -0.04 3.95 4.14 3mzoA1 SER 163 HB3 0.06 0.00 -0.02 -0.04 3.93 3.94 3mzoA1 GLU 164 H 0.04 0.57 -0.13 -0.55 8.60 8.54 3mzoA1 GLU 164 HA 0.01 0.03 0.45 -0.75 4.29 4.03 3mzoA1 GLU 164 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 3mzoA1 GLU 164 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 3mzoA1 GLU 164 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 3mzoA1 GLU 164 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.23 3mzoA1 ALA 165 H -0.00 0.66 -0.11 -0.55 8.40 8.40 3mzoA1 ALA 165 HA -0.00 0.00 0.42 -0.75 4.34 4.01 3mzoA1 ALA 165 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 3mzoA1 LEU 166 H -0.18 0.63 -0.05 -0.55 8.37 8.22 3mzoA1 LEU 166 HA -0.06 -0.01 0.38 -0.75 4.35 3.91 3mzoA1 LEU 166 HB2 -0.43 0.03 0.08 -0.04 1.64 1.27 3mzoA1 LEU 166 HB3 -0.14 0.06 0.06 -0.04 1.64 1.57 3mzoA1 LEU 166 HG -0.02 0.02 -0.20 -0.04 1.64 1.41 3mzoA1 LEU 166 HD13 0.13 -0.01 -0.00 -0.04 0.93 1.00 3mzoA1 LEU 166 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.78 3mzoA1 ALA 167 H -0.02 0.51 -0.20 -0.55 8.40 8.14 3mzoA1 ALA 167 HA 0.05 0.07 0.37 -0.75 4.34 4.08 3mzoA1 ALA 167 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3mzoA1 THR 168 H 0.03 0.48 -0.29 -0.55 8.28 7.95 3mzoA1 THR 168 HA 0.07 0.01 0.43 -0.75 4.39 4.14 3mzoA1 THR 168 HB 0.04 0.12 0.18 -0.04 4.32 4.61 3mzoA1 THR 168 HG23 0.13 -0.03 -0.08 -0.04 1.22 1.20 3mzoA1 ILE 169 H 0.03 0.60 -0.01 -0.55 8.25 8.32 3mzoA1 ILE 169 HA 0.02 -0.04 0.32 -0.75 4.18 3.73 3mzoA1 ILE 169 HB 0.00 0.16 0.15 -0.04 1.89 2.16 3mzoA1 ILE 169 HG12 -0.22 -0.05 0.03 -0.04 1.49 1.21 3mzoA1 ILE 169 HG13 -0.09 0.08 0.03 -0.04 1.21 1.20 3mzoA1 ILE 169 HG23 -0.16 -0.02 -0.12 -0.04 0.93 0.59 3mzoA1 ILE 169 HD13 -0.30 -0.03 -0.23 -0.04 0.88 0.29 3mzoA1 TYR 170 H 0.18 0.52 -0.44 -0.55 8.29 8.01 3mzoA1 TYR 170 HA 0.04 -0.00 0.18 -0.75 4.56 4.03 3mzoA1 TYR 170 HB2 0.03 0.07 0.04 -0.04 3.06 3.15 3mzoA1 TYR 170 HB3 0.01 0.13 0.07 -0.04 2.98 3.15 3mzoA1 TYR 170 HD2 0.02 -0.03 -0.03 -0.04 7.15 7.07 3mzoA1 TYR 170 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 3mzoA1 GLU 171 H 0.06 0.45 -0.32 -0.55 8.60 8.25 3mzoA1 GLU 171 HA -0.15 0.00 0.54 -0.75 4.29 3.92 3mzoA1 GLU 171 HB2 -0.19 0.19 0.10 -0.04 2.09 2.15 3mzoA1 GLU 171 HB3 -0.28 0.00 0.12 -0.04 1.99 1.79 3mzoA1 GLU 171 HG2 -0.04 0.00 0.06 -0.04 2.34 2.32 3mzoA1 GLU 171 HG3 0.03 0.30 0.14 -0.04 2.34 2.76 3mzoA1 TYR 172 H 0.06 0.65 -0.37 -0.55 8.29 8.08 3mzoA1 TYR 172 HA -0.10 0.12 0.83 -0.75 4.56 4.65 3mzoA1 TYR 172 HB2 -0.13 0.21 0.14 -0.04 3.06 3.24 3mzoA1 TYR 172 HB3 -0.13 -0.12 0.19 -0.04 2.98 2.87 3mzoA1 TYR 172 HD2 -0.09 0.11 -0.02 -0.04 7.15 7.12 3mzoA1 TYR 172 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 3mzoA1 ARG 173 H -0.21 0.39 -0.38 -0.55 8.46 7.71 3mzoA1 ARG 173 HA -0.08 -0.03 0.19 -0.75 4.34 3.67 3mzoA1 ARG 173 HB2 -0.22 -0.05 0.10 -0.04 1.90 1.69 3mzoA1 ARG 173 HB3 -0.49 0.11 0.14 -0.04 1.80 1.52 3mzoA1 ARG 173 HG2 -0.37 0.02 0.05 -0.04 1.67 1.33 3mzoA1 ARG 173 HG3 -0.23 -0.07 -0.16 -0.04 1.67 1.16 3mzoA1 ARG 173 HD2 -0.46 -0.05 0.01 -0.04 3.22 2.68 3mzoA1 ARG 173 HD3 -1.84 0.12 0.08 -0.04 3.22 1.53 3mzoA1 GLU 174 H -0.09 0.09 -0.61 -0.55 8.60 7.44 3mzoA1 GLU 174 HA -0.06 0.14 0.41 -0.75 4.29 4.03 3mzoA1 GLU 174 HB2 -0.05 0.00 0.08 -0.04 2.09 2.08 3mzoA1 GLU 174 HB3 -0.07 0.01 0.01 -0.04 1.99 1.90 3mzoA1 GLU 174 HG2 -0.03 0.02 0.02 -0.04 2.34 2.30 3mzoA1 GLU 174 HG3 -0.05 -0.02 0.02 -0.04 2.34 2.25 3mzoA1 ALA 176 HA 0.02 0.02 0.16 -0.75 4.34 3.79 3mzoA1 ALA 176 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 3mzoA1 SER 177 H -0.08 0.23 0.14 -0.55 8.46 8.21 3mzoA1 SER 177 HA 0.10 0.05 0.44 -0.75 4.49 4.32 3mzoA1 SER 177 HB2 -0.37 0.01 0.14 -0.04 3.95 3.70 3mzoA1 SER 177 HB3 -1.07 -0.00 0.02 -0.04 3.93 2.83 3mzoA1 VAL 178 H -0.10 0.21 -0.03 -0.55 8.24 7.77 3mzoA1 VAL 178 HA 0.05 0.05 0.47 -0.75 4.13 3.95 3mzoA1 VAL 178 HB -0.02 0.12 -0.06 -0.04 2.12 2.12 3mzoA1 VAL 178 HG13 0.07 0.02 -0.23 -0.04 0.97 0.79 3mzoA1 VAL 178 HG23 -0.15 -0.02 -0.04 -0.04 0.95 0.70 3mzoA1 LYS 179 H 0.05 0.14 -0.32 -0.55 8.42 7.73 3mzoA1 LYS 179 HA 0.07 0.08 0.46 -0.75 4.32 4.17 3mzoA1 LYS 179 HB2 0.07 0.08 0.02 -0.04 1.87 2.00 3mzoA1 LYS 179 HB3 0.06 -0.01 -0.01 -0.04 1.79 1.78 3mzoA1 LYS 179 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 3mzoA1 LYS 179 HG3 0.01 0.03 -0.05 -0.04 1.46 1.41 3mzoA1 LYS 179 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.59 3mzoA1 LYS 179 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 3mzoA1 LYS 179 HE2 -0.02 0.05 0.08 -0.04 2.99 3.06 3mzoA1 LYS 179 HE3 -0.01 0.14 -0.26 -0.04 2.99 2.81 3mzoA1 TYR 180 H 0.25 0.53 -0.23 -0.55 8.29 8.30 3mzoA1 TYR 180 HA 0.10 0.04 0.42 -0.75 4.56 4.37 3mzoA1 TYR 180 HB2 0.12 0.08 0.11 -0.04 3.06 3.33 3mzoA1 TYR 180 HB3 0.27 0.09 0.14 -0.04 2.98 3.44 3mzoA1 TYR 180 HD2 0.28 0.03 -0.12 -0.04 7.15 7.30 3mzoA1 TYR 180 HE2 0.15 0.01 -0.06 -0.04 6.85 6.91 3mzoA1 PHE 181 H 0.45 0.57 -0.08 -0.55 8.34 8.72 3mzoA1 PHE 181 HA 0.20 -0.06 0.46 -0.75 4.62 4.46 3mzoA1 PHE 181 HB2 0.34 0.01 0.12 -0.04 3.15 3.59 3mzoA1 PHE 181 HB3 0.11 0.13 0.19 -0.04 3.06 3.44 3mzoA1 PHE 181 HD2 0.18 0.04 -0.06 -0.04 7.28 7.39 3mzoA1 PHE 181 HE2 0.12 0.02 -0.06 -0.04 7.38 7.42 3mzoA1 PHE 181 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 3mzoA1 LEU 182 H 0.15 0.63 -0.20 -0.55 8.37 8.40 3mzoA1 LEU 182 HA -0.15 -0.01 0.35 -0.75 4.35 3.78 3mzoA1 LEU 182 HB2 0.07 0.09 0.13 -0.04 1.64 1.89 3mzoA1 LEU 182 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 3mzoA1 LEU 182 HG 0.28 0.09 0.02 -0.04 1.64 1.98 3mzoA1 LEU 182 HD13 0.21 -0.01 -0.04 -0.04 0.93 1.05 3mzoA1 LEU 182 HD23 0.23 -0.02 -0.05 -0.04 0.89 1.01 3mzoA1 LYS 183 H -0.09 0.40 -0.21 -0.55 8.42 7.97 3mzoA1 LYS 183 HA -0.08 0.07 0.45 -0.75 4.32 4.01 3mzoA1 LYS 183 HB2 -0.04 0.04 0.10 -0.04 1.87 1.93 3mzoA1 LYS 183 HB3 -0.15 -0.01 0.13 -0.04 1.79 1.72 3mzoA1 LYS 183 HG2 -0.08 -0.00 -0.13 -0.04 1.46 1.20 3mzoA1 LYS 183 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.38 3mzoA1 LYS 183 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3mzoA1 LYS 183 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.55 3mzoA1 LYS 183 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.89 3mzoA1 LYS 183 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 3mzoA1 GLU 184 H -0.36 0.49 -0.01 -0.55 8.60 8.18 3mzoA1 GLU 184 HA -0.18 0.18 0.83 -0.75 4.29 4.37 3mzoA1 GLU 184 HB2 -1.02 0.08 0.09 -0.04 2.09 1.20 3mzoA1 GLU 184 HB3 -0.25 -0.05 -0.01 -0.04 1.99 1.63 3mzoA1 GLU 184 HG2 -0.39 -0.03 -0.14 -0.04 2.34 1.74 3mzoA1 GLU 184 HG3 -0.35 -0.04 -0.03 -0.04 2.34 1.88 3mzoA1 ILE 185 H -0.31 0.29 0.14 -0.55 8.25 7.82 3mzoA1 ILE 185 HA -0.10 0.07 0.45 -0.75 4.18 3.85 3mzoA1 ILE 185 HB -0.36 0.09 0.27 -0.04 1.89 1.85 3mzoA1 ILE 185 HG12 0.06 0.01 -0.07 -0.04 1.49 1.45 3mzoA1 ILE 185 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 3mzoA1 ILE 185 HG23 0.16 -0.01 -0.07 -0.04 0.93 0.97 3mzoA1 ILE 185 HD13 0.42 -0.02 -0.03 -0.04 0.88 1.21 3mzoA1 LEU 186 H -0.66 0.60 0.17 -0.55 8.37 7.94 3mzoA1 LEU 186 HA -0.36 -0.03 0.25 -0.75 4.35 3.46 3mzoA1 LEU 186 HB2 -0.80 -0.07 0.05 -0.04 1.64 0.78 3mzoA1 LEU 186 HB3 -0.32 0.18 0.10 -0.04 1.64 1.55 3mzoA1 LEU 186 HG -0.09 0.03 -0.17 -0.04 1.64 1.36 3mzoA1 LEU 186 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.86 3mzoA1 LEU 186 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 3mzoA1 PRO 187 HA -0.08 0.05 0.38 -0.51 4.44 4.28 3mzoA1 PRO 187 HB2 -0.08 0.04 -0.12 -0.04 2.28 2.08 3mzoA1 PRO 187 HB3 -0.06 -0.05 -0.00 -0.04 2.02 1.87 3mzoA1 PRO 187 HG2 -0.10 0.29 -0.11 -0.04 2.03 2.07 3mzoA1 PRO 187 HG3 -0.09 -0.01 -0.04 -0.04 2.03 1.85 3mzoA1 PRO 187 HD2 -0.20 -0.07 -0.82 -0.04 3.68 2.54 3mzoA1 PRO 187 HD3 -0.21 0.21 -0.11 -0.04 3.65 3.49 3mzoA1 ASP 188 H -0.11 0.34 -0.45 -0.55 8.40 7.63 3mzoA1 ASP 188 HA -0.04 -0.00 0.27 -0.75 4.63 4.11 3mzoA1 ASP 188 HB2 -0.06 0.24 0.19 -0.04 2.71 3.04 3mzoA1 ASP 188 HB3 -0.02 -0.11 0.11 -0.04 2.70 2.63 3mzoA1 LEU 190 HA 0.06 -0.15 0.27 -0.75 4.35 3.77 3mzoA1 LEU 190 HB2 -0.02 0.10 0.02 -0.04 1.64 1.69 3mzoA1 LEU 190 HB3 0.01 -0.10 -0.00 -0.04 1.64 1.50 3mzoA1 LEU 190 HG -0.02 0.15 0.05 -0.04 1.64 1.78 3mzoA1 LEU 190 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 3mzoA1 LEU 190 HD23 0.07 -0.04 -0.10 -0.04 0.89 0.77 3mzoA1 ALA 191 H -0.01 0.48 -1.45 -0.55 8.40 6.87 3mzoA1 ALA 191 HA 0.01 -0.01 0.57 -0.75 4.34 4.16 3mzoA1 ALA 191 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.41 3mzoA1 GLU 192 H 0.07 0.17 0.04 -0.55 8.60 8.34 3mzoA1 GLU 192 HA 0.05 0.00 0.51 -0.75 4.29 4.10 3mzoA1 GLU 192 HB2 0.24 -0.03 0.02 -0.04 2.09 2.27 3mzoA1 GLU 192 HB3 0.11 0.00 0.03 -0.04 1.99 2.09 3mzoA1 GLU 192 HG2 0.10 0.28 0.07 -0.04 2.34 2.75 3mzoA1 GLU 192 HG3 0.33 -0.03 -0.05 -0.04 2.34 2.55 3mzoA1 LYS 193 H 0.02 0.08 0.19 -0.55 8.42 8.16 3mzoA1 LYS 193 HA 0.01 0.04 0.38 -0.75 4.32 3.99 3mzoA1 LYS 193 HB2 -0.00 0.01 0.16 -0.04 1.87 1.99 3mzoA1 LYS 193 HB3 -0.01 0.00 0.03 -0.04 1.79 1.77 3mzoA1 LYS 193 HG2 0.00 0.02 0.09 -0.04 1.46 1.53 3mzoA1 LYS 193 HG3 0.01 0.02 0.13 -0.04 1.46 1.58 3mzoA1 LYS 193 HD2 -0.00 0.00 0.05 -0.04 1.69 1.70 3mzoA1 LYS 193 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 3mzoA1 LYS 193 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 3mzoA1 LYS 193 HE3 0.00 0.01 0.04 -0.04 2.99 3.00 3mzoA1 GLY 194 H -0.01 0.12 0.18 -0.55 8.43 8.18 3mzoA1 GLY 194 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 3mzoA1 GLY 194 HA3 -0.03 0.19 0.47 -0.51 4.01 4.13 3mzoA1 ILE 195 H 0.01 0.56 -0.50 -0.55 8.25 7.77 3mzoA1 ILE 195 HA -0.03 0.02 0.40 -0.75 4.18 3.81 3mzoA1 ILE 195 HB 0.06 0.32 0.01 -0.04 1.89 2.24 3mzoA1 ILE 195 HG12 0.03 0.10 -0.19 -0.04 1.49 1.39 3mzoA1 ILE 195 HG13 0.30 -0.01 -0.06 -0.04 1.21 1.40 3mzoA1 ILE 195 HG23 0.08 -0.04 -0.02 -0.04 0.93 0.91 3mzoA1 ILE 195 HD13 -0.20 -0.03 -0.07 -0.04 0.88 0.53 3mzoA1 GLU 196 H 0.00 0.10 -0.17 -0.55 8.60 7.99 3mzoA1 GLU 196 HA 0.00 0.09 0.38 -0.75 4.29 4.00 3mzoA1 GLU 196 HB2 -0.00 0.01 0.08 -0.04 2.09 2.14 3mzoA1 GLU 196 HB3 0.00 0.07 0.09 -0.04 1.99 2.11 3mzoA1 GLU 196 HG2 -0.01 0.06 -0.28 -0.04 2.34 2.08 3mzoA1 GLU 196 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.27 3mzoA1 LYS 197 H -0.01 0.25 -0.55 -0.55 8.42 7.55 3mzoA1 LYS 197 HA -0.01 0.08 0.59 -0.75 4.32 4.23 3mzoA1 LYS 197 HB2 -0.02 0.21 0.08 -0.04 1.87 2.10 3mzoA1 LYS 197 HB3 -0.01 -0.05 0.11 -0.04 1.79 1.80 3mzoA1 LYS 197 HG2 -0.01 -0.00 -0.00 -0.04 1.46 1.41 3mzoA1 LYS 197 HG3 -0.01 -0.12 -0.03 -0.04 1.46 1.26 3mzoA1 LYS 197 HD2 -0.02 0.05 0.05 -0.04 1.69 1.74 3mzoA1 LYS 197 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 3mzoA1 LYS 197 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 3mzoA1 LYS 197 HE3 -0.01 -0.06 0.03 -0.04 2.99 2.91 3mzoA1 THR 198 H -0.02 0.49 -0.25 -0.55 8.28 7.95 3mzoA1 THR 198 HA -0.02 0.14 0.70 -0.75 4.39 4.45 3mzoA1 THR 198 HB -0.05 -0.14 0.19 -0.04 4.32 4.28 3mzoA1 THR 198 HG23 -0.06 0.05 0.01 -0.04 1.22 1.18 3mzoA1 GLU 199 H -0.02 0.13 0.16 -0.55 8.60 8.32 3mzoA1 GLU 199 HA -0.01 0.17 0.66 -0.75 4.29 4.36 3mzoA1 GLU 199 HB2 -0.01 0.00 0.15 -0.04 2.09 2.19 3mzoA1 GLU 199 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 3mzoA1 GLU 199 HG2 0.00 0.02 0.08 -0.04 2.34 2.40 3mzoA1 GLU 199 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 3mzoA1 LEU 200 H -0.06 0.14 -0.25 -0.55 8.37 7.66 3mzoA1 LEU 200 HA -0.06 -0.03 0.13 -0.75 4.35 3.64 3mzoA1 LEU 200 HB2 -0.07 0.16 0.08 -0.04 1.64 1.76 3mzoA1 LEU 200 HB3 -0.23 0.04 -0.00 -0.04 1.64 1.41 3mzoA1 LEU 200 HG -0.18 -0.04 0.06 -0.04 1.64 1.44 3mzoA1 LEU 200 HD13 -0.30 0.03 0.00 -0.04 0.93 0.62 3mzoA1 LEU 200 HD23 -0.57 -0.03 -0.03 -0.04 0.89 0.22 3mzoA1 PRO 201 HA 0.02 0.11 0.40 -0.51 4.44 4.47 3mzoA1 PRO 201 HB2 0.00 0.00 0.02 -0.04 2.28 2.26 3mzoA1 PRO 201 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 3mzoA1 PRO 201 HG2 0.00 0.13 0.01 -0.04 2.03 2.13 3mzoA1 PRO 201 HG3 0.01 0.10 -0.05 -0.04 2.03 2.04 3mzoA1 PRO 201 HD2 -0.01 0.26 -0.27 -0.04 3.68 3.61 3mzoA1 PRO 201 HD3 -0.01 0.08 0.03 -0.04 3.65 3.71 3mzoA1 GLN 202 H 0.01 0.24 -0.28 -0.55 8.47 7.89 3mzoA1 GLN 202 HA 0.01 0.00 0.38 -0.75 4.36 3.99 3mzoA1 GLN 202 HB2 0.00 0.03 0.08 -0.04 2.15 2.23 3mzoA1 GLN 202 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 3mzoA1 GLN 202 HG2 0.00 0.00 -0.00 -0.04 2.40 2.36 3mzoA1 GLN 202 HG3 0.01 0.00 -0.14 -0.04 2.39 2.22 3mzoA1 GLN 202 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 3mzoA1 GLN 202 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.61 3mzoA1 LEU 203 H 0.03 0.65 0.00 -0.55 8.37 8.51 3mzoA1 LEU 203 HA 0.03 0.01 0.40 -0.75 4.35 4.04 3mzoA1 LEU 203 HB2 0.12 0.10 0.06 -0.04 1.64 1.88 3mzoA1 LEU 203 HB3 0.12 -0.04 -0.03 -0.04 1.64 1.65 3mzoA1 LEU 203 HG 0.03 0.15 0.02 -0.04 1.64 1.80 3mzoA1 LEU 203 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 3mzoA1 LEU 203 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 3mzoA1 THR 204 H 0.08 0.63 -0.25 -0.55 8.28 8.18 3mzoA1 THR 204 HA 0.06 -0.02 0.32 -0.75 4.39 4.00 3mzoA1 THR 204 HB 0.05 0.13 0.11 -0.04 4.32 4.57 3mzoA1 THR 204 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 3mzoA1 THR 205 H 0.01 0.46 -0.14 -0.55 8.28 8.06 3mzoA1 THR 205 HA -0.03 0.06 0.42 -0.75 4.39 4.08 3mzoA1 THR 205 HB -0.01 0.09 0.16 -0.04 4.32 4.52 3mzoA1 THR 205 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 3mzoA1 GLU 206 H -0.01 0.51 -0.12 -0.55 8.60 8.43 3mzoA1 GLU 206 HA -0.03 -0.01 0.38 -0.75 4.29 3.88 3mzoA1 GLU 206 HB2 -0.00 0.08 0.17 -0.04 2.09 2.29 3mzoA1 GLU 206 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 3mzoA1 GLU 206 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.28 3mzoA1 GLU 206 HG3 -0.00 0.09 0.05 -0.04 2.34 2.43 3mzoA1 ILE 207 H -0.05 0.50 -0.18 -0.55 8.25 7.97 3mzoA1 ILE 207 HA -0.09 0.03 0.42 -0.75 4.18 3.79 3mzoA1 ILE 207 HB -0.08 0.06 0.06 -0.04 1.89 1.89 3mzoA1 ILE 207 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.39 3mzoA1 ILE 207 HG13 -0.01 0.08 0.06 -0.04 1.21 1.29 3mzoA1 ILE 207 HG23 -0.11 -0.03 -0.19 -0.04 0.93 0.56 3mzoA1 ILE 207 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.77 3mzoA1 THR 208 H -0.18 0.50 -0.17 -0.55 8.28 7.87 3mzoA1 THR 208 HA -1.21 0.14 0.80 -0.75 4.39 3.37 3mzoA1 THR 208 HB -0.15 -0.07 0.15 -0.04 4.32 4.21 3mzoA1 THR 208 HG23 -0.16 -0.02 -0.04 -0.04 1.22 0.96 3mzoA1 THR 209 H -0.14 0.26 -0.48 -0.55 8.28 7.37 3mzoA1 THR 209 HA -0.02 0.08 0.28 -0.75 4.39 3.98 3mzoA1 THR 209 HB -0.01 -0.09 0.06 -0.04 4.32 4.25 3mzoA1 THR 209 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.91