============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 1 0.900 16.359 -8.819 4.641 -99.200 -91.000 PHE 11 1.000 16.633 -15.717 20.685 -99.200 -91.000 TRP 18 1.040 13.186 -18.439 19.875 -99.200 -91.000 TRP6 18 1.020 14.202 -18.882 17.784 -99.200 -91.000 TRP 21 1.040 15.140 -28.868 20.059 -99.200 -91.000 TRP6 21 1.020 16.267 -28.171 18.099 -99.200 -91.000 HIS 33 0.900 23.929 -7.115 17.343 -99.200 -91.000 TYR 61 0.840 10.880 -18.196 2.312 -99.200 -91.000 TRP 66 1.040 23.122 -8.956 13.843 -99.200 -91.000 TRP6 66 1.020 25.161 -7.776 13.525 -99.200 -91.000 PHE 69 1.000 30.764 -20.343 19.679 -99.200 -91.000 PHE 77 1.000 24.442 -20.418 16.919 -99.200 -91.000 TYR 83 0.840 13.595 -27.433 2.994 -99.200 -91.000 HIS 84 0.900 13.057 -35.333 6.445 -99.200 -91.000 TYR 92 0.840 16.862 -33.080 7.748 -99.200 -91.000 HIS 95 0.900 18.479 -24.608 2.164 -99.200 -91.000 PHE 99 1.000 26.686 -16.848 12.664 -99.200 -91.000 TRP 104 1.040 27.336 -8.979 19.799 -99.200 -91.000 TRP6 104 1.020 25.748 -10.750 19.779 -99.200 -91.000 TYR 106 0.840 23.121 -10.224 8.725 -99.200 -91.000 PHE 111 1.000 15.834 -21.152 2.585 -99.200 -91.000 PHE 117 1.000 8.381 -26.530 1.722 -99.200 -91.000 TRP 126 1.040 23.895 -28.687 16.650 -99.200 -91.000 TRP6 126 1.020 22.914 -29.703 18.553 -99.200 -91.000 TYR 136 0.840 27.067 -14.004 25.195 -99.200 -91.000 TYR 141 0.840 17.088 -9.663 10.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zeyA1 HIS 2 HA 0.03 -0.10 0.10 -0.75 4.63 3.90 2zeyA1 HIS 2 HB2 -0.01 -0.01 0.04 -0.04 3.26 3.24 2zeyA1 HIS 2 HB3 0.01 0.01 -0.07 -0.04 3.20 3.11 2zeyA1 HIS 2 HD2 -0.00 -0.01 -0.06 -0.04 6.97 6.85 2zeyA1 HIS 2 HE1 -0.19 0.00 -0.12 -0.04 7.75 7.39 2zeyA1 MET 3 H 0.02 0.11 0.06 -0.55 8.47 8.10 2zeyA1 MET 3 HA 0.05 0.19 0.80 -0.75 4.52 4.81 2zeyA1 MET 3 HB2 0.02 0.05 0.03 -0.04 2.15 2.20 2zeyA1 MET 3 HB3 0.01 -0.06 0.19 -0.04 2.03 2.13 2zeyA1 MET 3 HG2 0.02 -0.03 -0.16 -0.04 2.63 2.42 2zeyA1 MET 3 HG3 0.03 0.00 -0.00 -0.04 2.56 2.54 2zeyA1 MET 3 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2zeyA1 VAL 4 H 0.02 0.14 0.20 -0.55 8.24 8.05 2zeyA1 VAL 4 HA 0.04 0.19 0.93 -0.75 4.13 4.53 2zeyA1 VAL 4 HB 0.02 -0.04 0.12 -0.04 2.12 2.19 2zeyA1 VAL 4 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 2zeyA1 VAL 4 HG23 0.02 0.00 -0.06 -0.04 0.95 0.87 2zeyA1 ASN 5 H 0.05 0.18 0.14 -0.55 8.53 8.35 2zeyA1 ASN 5 HA 0.08 0.14 0.80 -0.75 4.76 5.02 2zeyA1 ASN 5 HB2 0.11 0.02 0.07 -0.04 2.88 3.03 2zeyA1 ASN 5 HB3 0.03 0.04 0.18 -0.04 2.79 2.99 2zeyA1 ASN 5 HD21 -0.21 0.48 0.19 -0.04 7.03 7.44 2zeyA1 ASN 5 HD22 -0.11 -0.06 0.01 -0.04 7.74 7.54 2zeyA1 MET 6 H 0.06 0.79 0.41 -0.55 8.47 9.18 2zeyA1 MET 6 HA 0.00 0.06 0.39 -0.75 4.52 4.22 2zeyA1 MET 6 HB2 0.02 -0.04 0.04 -0.04 2.15 2.13 2zeyA1 MET 6 HB3 -0.02 -0.00 0.05 -0.04 2.03 2.02 2zeyA1 MET 6 HG2 0.11 0.16 0.14 -0.04 2.63 3.00 2zeyA1 MET 6 HG3 0.06 -0.06 -0.06 -0.04 2.56 2.45 2zeyA1 MET 6 HE3 0.01 -0.02 0.01 -0.04 2.10 2.06 2zeyA1 VAL 7 H 0.01 -0.03 -0.25 -0.55 8.24 7.42 2zeyA1 VAL 7 HA -0.12 0.08 0.46 -0.75 4.13 3.80 2zeyA1 VAL 7 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 2zeyA1 VAL 7 HG13 0.04 0.03 -0.22 -0.04 0.97 0.78 2zeyA1 VAL 7 HG23 0.08 -0.03 -0.19 -0.04 0.95 0.77 2zeyA1 SER 8 H -0.27 0.16 0.15 -0.55 8.46 7.95 2zeyA1 SER 8 HA -0.12 0.07 0.67 -0.75 4.49 4.36 2zeyA1 SER 8 HB2 -0.33 0.05 0.08 -0.04 3.95 3.70 2zeyA1 SER 8 HB3 -0.17 -0.06 0.02 -0.04 3.93 3.68 2zeyA1 ASN 9 H -0.08 0.10 0.10 -0.55 8.53 8.10 2zeyA1 ASN 9 HA -0.02 -0.09 0.31 -0.75 4.76 4.21 2zeyA1 ASN 9 HB2 -0.02 -0.04 -0.14 -0.04 2.88 2.64 2zeyA1 ASN 9 HB3 0.02 0.31 -0.07 -0.04 2.79 3.01 2zeyA1 ASN 9 HD21 0.24 0.19 -0.41 -0.04 7.03 7.01 2zeyA1 ASN 9 HD22 0.38 0.52 -0.21 -0.04 7.74 8.39 2zeyA1 PRO 10 HA 0.10 0.17 0.09 -0.51 4.44 4.29 2zeyA1 PRO 10 HB2 -0.14 0.08 0.04 -0.04 2.28 2.22 2zeyA1 PRO 10 HB3 -0.04 0.10 -0.00 -0.04 2.02 2.04 2zeyA1 PRO 10 HG2 -0.08 -0.06 -0.01 -0.04 2.03 1.84 2zeyA1 PRO 10 HG3 -0.06 0.10 0.03 -0.04 2.03 2.06 2zeyA1 PRO 10 HD2 -0.04 -0.03 0.10 -0.04 3.68 3.67 2zeyA1 PRO 10 HD3 -0.06 0.30 -0.03 -0.04 3.65 3.81 2zeyA1 GLY 11 H -0.09 0.04 -0.30 -0.55 8.43 7.54 2zeyA1 GLY 11 HA2 0.01 -0.09 0.97 -0.51 4.01 4.38 2zeyA1 GLY 11 HA3 -0.02 0.04 0.32 -0.51 4.01 3.84 2zeyA1 PHE 12 H -0.38 0.42 -0.28 -0.55 8.34 7.54 2zeyA1 PHE 12 HA 0.09 0.22 0.22 -0.75 4.62 4.41 2zeyA1 PHE 12 HB2 -0.07 0.14 -0.28 -0.04 3.15 2.90 2zeyA1 PHE 12 HB3 -0.08 -0.01 -0.02 -0.04 3.06 2.91 2zeyA1 PHE 12 HD2 -0.21 0.04 -0.18 -0.04 7.28 6.90 2zeyA1 PHE 12 HE2 -1.13 -0.03 -0.18 -0.04 7.38 6.00 2zeyA1 PHE 12 HZ -1.20 -0.02 -0.13 -0.04 7.32 5.92 2zeyA1 GLU 13 H 0.03 -0.04 -0.40 -0.55 8.60 7.64 2zeyA1 GLU 13 HA 0.04 0.13 0.42 -0.75 4.29 4.12 2zeyA1 GLU 13 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.02 2zeyA1 GLU 13 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 2zeyA1 GLU 13 HG2 0.00 -0.01 -0.12 -0.04 2.34 2.17 2zeyA1 GLU 13 HG3 -0.01 0.00 0.00 -0.04 2.34 2.29 2zeyA1 ASP 14 H 0.07 0.05 -0.36 -0.55 8.40 7.61 2zeyA1 ASP 14 HA 0.04 0.21 0.76 -0.75 4.63 4.89 2zeyA1 ASP 14 HB2 0.05 0.02 0.03 -0.04 2.71 2.77 2zeyA1 ASP 14 HB3 0.04 -0.01 0.16 -0.04 2.70 2.84 2zeyA1 GLY 15 H 0.08 0.33 -0.50 -0.55 8.43 7.80 2zeyA1 GLY 15 HA2 0.08 0.10 0.29 -0.51 4.01 3.97 2zeyA1 GLY 15 HA3 0.07 -0.01 0.42 -0.51 4.01 3.98 2zeyA1 LEU 16 H 0.10 0.11 0.18 -0.55 8.37 8.21 2zeyA1 LEU 16 HA 0.30 0.21 0.66 -0.75 4.35 4.77 2zeyA1 LEU 16 HB2 0.10 -0.01 0.07 -0.04 1.64 1.76 2zeyA1 LEU 16 HB3 0.15 0.07 0.11 -0.04 1.64 1.93 2zeyA1 LEU 16 HG 0.04 -0.10 -0.05 -0.04 1.64 1.49 2zeyA1 LEU 16 HD13 0.02 0.04 -0.11 -0.04 0.93 0.83 2zeyA1 LEU 16 HD23 -0.02 0.01 -0.29 -0.04 0.89 0.55 2zeyA1 ASP 17 H 0.14 0.34 -0.20 -0.55 8.40 8.13 2zeyA1 ASP 17 HA 0.07 -0.04 0.40 -0.75 4.63 4.31 2zeyA1 ASP 17 HB2 0.07 -0.02 0.03 -0.04 2.71 2.75 2zeyA1 ASP 17 HB3 0.02 -0.03 -0.01 -0.04 2.70 2.64 2zeyA1 SER 18 H 0.00 0.09 0.17 -0.55 8.46 8.17 2zeyA1 SER 18 HA -0.12 -0.03 0.33 -0.75 4.49 3.91 2zeyA1 SER 18 HB2 -0.39 0.31 -0.07 -0.04 3.95 3.76 2zeyA1 SER 18 HB3 -0.39 -0.03 0.11 -0.04 3.93 3.58 2zeyA1 TRP 19 H 0.19 0.54 -0.39 -0.55 7.97 7.76 2zeyA1 TRP 19 HA -0.01 0.24 1.01 -0.75 4.62 5.10 2zeyA1 TRP 19 HB2 0.07 0.03 0.04 -0.04 3.23 3.32 2zeyA1 TRP 19 HB3 0.02 -0.04 -0.04 -0.04 3.23 3.14 2zeyA1 TRP 19 HD1 0.04 0.07 -0.24 -0.04 7.22 7.06 2zeyA1 TRP 19 HE1 -0.55 0.34 0.06 -0.04 10.20 10.01 2zeyA1 TRP 19 HE3 -0.00 -0.05 -0.12 -0.04 7.59 7.39 2zeyA1 TRP 19 HZ2 -0.36 -0.05 -0.17 -0.04 7.44 6.82 2zeyA1 TRP 19 HZ3 0.06 -0.02 -0.14 -0.04 7.13 6.99 2zeyA1 TRP 19 HH2 0.02 -0.06 -0.12 -0.04 7.19 6.99 2zeyA1 GLN 20 H 0.10 0.77 0.40 -0.55 8.47 9.19 2zeyA1 GLN 20 HA 0.09 0.08 0.70 -0.75 4.36 4.47 2zeyA1 GLN 20 HB2 0.04 -0.12 0.15 -0.04 2.15 2.17 2zeyA1 GLN 20 HB3 0.30 -0.01 0.01 -0.04 2.02 2.28 2zeyA1 GLN 20 HG2 0.20 -0.00 0.03 -0.04 2.40 2.58 2zeyA1 GLN 20 HG3 0.13 0.09 0.07 -0.04 2.39 2.64 2zeyA1 GLN 20 HE21 0.22 -0.01 -0.08 -0.04 6.97 7.06 2zeyA1 GLN 20 HE22 0.14 0.01 0.02 -0.04 7.69 7.82 2zeyA1 ASP 21 H 0.06 0.22 0.14 -0.55 8.40 8.27 2zeyA1 ASP 21 HA -0.13 0.15 0.88 -0.75 4.63 4.78 2zeyA1 ASP 21 HB2 0.03 0.13 -0.00 -0.04 2.71 2.82 2zeyA1 ASP 21 HB3 0.06 0.03 0.25 -0.04 2.70 3.00 2zeyA1 TRP 22 H -0.09 0.51 0.30 -0.55 7.97 8.15 2zeyA1 TRP 22 HA 0.10 0.13 0.38 -0.75 4.62 4.47 2zeyA1 TRP 22 HB2 0.23 0.04 0.02 -0.04 3.23 3.47 2zeyA1 TRP 22 HB3 0.13 0.03 0.02 -0.04 3.23 3.37 2zeyA1 TRP 22 HD1 0.09 0.03 -0.21 -0.04 7.22 7.09 2zeyA1 TRP 22 HE1 0.10 0.01 -0.11 -0.04 10.20 10.16 2zeyA1 TRP 22 HE3 0.32 0.00 -0.28 -0.04 7.59 7.59 2zeyA1 TRP 22 HZ2 0.11 0.00 -0.21 -0.04 7.44 7.31 2zeyA1 TRP 22 HZ3 0.18 -0.01 -0.20 -0.04 7.13 7.06 2zeyA1 TRP 22 HH2 0.12 0.01 -0.21 -0.04 7.19 7.07 2zeyA1 GLN 23 H 0.21 0.05 0.03 -0.55 8.47 8.21 2zeyA1 GLN 23 HA 0.17 0.30 0.97 -0.75 4.36 5.05 2zeyA1 GLN 23 HB2 0.17 -0.13 0.12 -0.04 2.15 2.26 2zeyA1 GLN 23 HB3 0.12 0.10 0.15 -0.04 2.02 2.35 2zeyA1 GLN 23 HG2 0.24 0.19 0.04 -0.04 2.40 2.83 2zeyA1 GLN 23 HG3 0.23 0.08 -0.04 -0.04 2.39 2.62 2zeyA1 GLN 23 HE21 0.50 -0.05 -0.15 -0.04 6.97 7.23 2zeyA1 GLN 23 HE22 0.30 0.07 -0.12 -0.04 7.69 7.90 2zeyA1 GLN 24 H 0.11 0.13 -0.25 -0.55 8.47 7.91 2zeyA1 GLN 24 HA 0.04 -0.02 0.32 -0.75 4.36 3.95 2zeyA1 GLN 24 HB2 0.05 0.15 -0.02 -0.04 2.15 2.29 2zeyA1 GLN 24 HB3 0.04 -0.00 0.20 -0.04 2.02 2.21 2zeyA1 GLN 24 HG2 0.05 -0.00 0.01 -0.04 2.40 2.42 2zeyA1 GLN 24 HG3 0.06 -0.01 0.05 -0.04 2.39 2.46 2zeyA1 GLN 24 HE21 0.14 0.12 -0.11 -0.04 6.97 7.08 2zeyA1 GLN 24 HE22 0.11 0.09 0.01 -0.04 7.69 7.86 2zeyA1 ASP 25 H 0.01 -0.04 -0.10 -0.55 8.40 7.73 2zeyA1 ASP 25 HA -0.01 0.23 0.76 -0.75 4.63 4.85 2zeyA1 ASP 25 HB2 0.01 0.21 -0.31 -0.04 2.71 2.59 2zeyA1 ASP 25 HB3 -0.01 -0.13 -0.07 -0.04 2.70 2.45 2zeyA1 MET 26 H -0.03 0.13 0.03 -0.55 8.47 8.06 2zeyA1 MET 26 HA -0.12 0.43 1.02 -0.75 4.52 5.10 2zeyA1 MET 26 HB2 -0.05 -0.12 0.07 -0.04 2.15 2.01 2zeyA1 MET 26 HB3 -0.11 0.05 -0.10 -0.04 2.03 1.82 2zeyA1 MET 26 HG2 -0.18 0.09 -0.13 -0.04 2.63 2.37 2zeyA1 MET 26 HG3 -0.09 -0.09 -0.29 -0.04 2.56 2.04 2zeyA1 MET 26 HE3 -0.07 0.02 -0.14 -0.04 2.10 1.87 2zeyA1 SER 27 H -0.14 0.58 0.35 -0.55 8.46 8.70 2zeyA1 SER 27 HA -0.06 0.06 0.48 -0.75 4.49 4.22 2zeyA1 SER 27 HB2 -0.05 0.01 -0.00 -0.04 3.95 3.86 2zeyA1 SER 27 HB3 -0.04 0.09 -0.02 -0.04 3.93 3.92 2zeyA1 ALA 28 H -0.05 0.15 0.11 -0.55 8.40 8.07 2zeyA1 ALA 28 HA -0.17 0.37 1.00 -0.75 4.34 4.79 2zeyA1 ALA 28 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 2zeyA1 VAL 29 H -0.13 0.65 0.32 -0.55 8.24 8.53 2zeyA1 VAL 29 HA -0.06 0.22 0.88 -0.75 4.13 4.41 2zeyA1 VAL 29 HB -0.08 -0.05 0.03 -0.04 2.12 1.97 2zeyA1 VAL 29 HG13 -0.06 -0.01 -0.26 -0.04 0.97 0.61 2zeyA1 VAL 29 HG23 -0.14 -0.01 -0.13 -0.04 0.95 0.63 2zeyA1 PRO 30 HA -0.07 0.35 0.67 -0.51 4.44 4.87 2zeyA1 PRO 30 HB2 -0.05 -0.02 0.06 -0.04 2.28 2.22 2zeyA1 PRO 30 HB3 -0.05 0.11 0.15 -0.04 2.02 2.19 2zeyA1 PRO 30 HG2 -0.04 0.01 0.11 -0.04 2.03 2.08 2zeyA1 PRO 30 HG3 -0.04 0.10 0.12 -0.04 2.03 2.17 2zeyA1 PRO 30 HD2 -0.05 0.06 0.23 -0.04 3.68 3.88 2zeyA1 PRO 30 HD3 -0.04 0.15 0.24 -0.04 3.65 3.96 2zeyA1 GLU 31 H -0.11 0.09 -0.17 -0.55 8.60 7.85 2zeyA1 GLU 31 HA -0.10 0.11 0.25 -0.75 4.29 3.80 2zeyA1 GLU 31 HB2 -0.07 0.04 0.04 -0.04 2.09 2.06 2zeyA1 GLU 31 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.90 2zeyA1 GLU 31 HG2 -0.15 -0.10 -0.12 -0.04 2.34 1.93 2zeyA1 GLU 31 HG3 -0.31 0.07 -0.35 -0.04 2.34 1.71 2zeyA1 ALA 32 H -0.28 0.18 -0.71 -0.55 8.40 7.04 2zeyA1 ALA 32 HA -1.30 0.17 0.50 -0.75 4.34 2.96 2zeyA1 ALA 32 HB3 -0.37 0.02 -0.27 -0.04 1.41 0.75 2zeyA1 ALA 33 H -0.10 0.51 -0.39 -0.55 8.40 7.88 2zeyA1 ALA 33 HA -0.05 0.01 -0.06 -0.75 4.34 3.49 2zeyA1 ALA 33 HB3 -0.09 0.02 -0.39 -0.04 1.41 0.91 2zeyA1 HIS 34 H -0.26 0.07 0.10 -0.55 8.41 7.78 2zeyA1 HIS 34 HA -1.12 0.19 0.72 -0.75 4.63 3.66 2zeyA1 HIS 34 HB2 -3.00 0.04 -0.07 -0.04 3.26 0.19 2zeyA1 HIS 34 HB3 -0.90 -0.10 0.07 -0.04 3.20 2.23 2zeyA1 HIS 34 HD2 -1.05 -0.04 -0.16 -0.04 6.97 5.68 2zeyA1 HIS 34 HE1 -1.30 -0.00 -0.09 -0.04 7.75 6.32 2zeyA1 ASN 35 H -0.31 0.08 0.15 -0.55 8.53 7.90 2zeyA1 ASN 35 HA -0.39 0.23 0.76 -0.75 4.76 4.60 2zeyA1 ASN 35 HB2 -0.19 -0.05 0.05 -0.04 2.88 2.64 2zeyA1 ASN 35 HB3 -0.19 -0.05 0.08 -0.04 2.79 2.59 2zeyA1 ASN 35 HD21 -0.36 0.03 -0.09 -0.04 7.03 6.57 2zeyA1 ASN 35 HD22 -0.13 -0.03 -0.06 -0.04 7.74 7.48 2zeyA1 GLY 36 H -0.15 0.09 0.09 -0.55 8.43 7.91 2zeyA1 GLY 36 HA2 -0.08 0.02 0.32 -0.51 4.01 3.76 2zeyA1 GLY 36 HA3 -0.07 0.01 0.43 -0.51 4.01 3.87 2zeyA1 ALA 37 H -0.04 0.07 0.18 -0.55 8.40 8.07 2zeyA1 ALA 37 HA -0.05 0.15 0.44 -0.75 4.34 4.12 2zeyA1 ALA 37 HB3 -0.03 -0.00 0.07 -0.04 1.41 1.41 2zeyA1 LEU 38 H -0.03 0.12 -0.03 -0.55 8.37 7.88 2zeyA1 LEU 38 HA -0.05 0.18 0.71 -0.75 4.35 4.43 2zeyA1 LEU 38 HB2 0.04 0.11 -0.14 -0.04 1.64 1.61 2zeyA1 LEU 38 HB3 -0.01 -0.01 -0.14 -0.04 1.64 1.44 2zeyA1 LEU 38 HG -0.01 -0.16 -0.33 -0.04 1.64 1.10 2zeyA1 LEU 38 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 2zeyA1 LEU 38 HD23 -0.03 0.06 -0.27 -0.04 0.89 0.60 2zeyA1 GLY 39 H -0.09 0.43 0.13 -0.55 8.43 8.35 2zeyA1 GLY 39 HA2 0.01 0.14 0.56 -0.51 4.01 4.21 2zeyA1 GLY 39 HA3 -0.05 0.32 -0.14 -0.51 4.01 3.63 2zeyA1 LEU 40 H -0.50 0.66 0.32 -0.55 8.37 8.30 2zeyA1 LEU 40 HA -0.55 0.15 0.92 -0.75 4.35 4.12 2zeyA1 LEU 40 HB2 -2.62 -0.02 0.01 -0.04 1.64 -1.03 2zeyA1 LEU 40 HB3 -1.06 0.04 0.16 -0.04 1.64 0.73 2zeyA1 LEU 40 HG -0.50 0.01 -0.42 -0.04 1.64 0.69 2zeyA1 LEU 40 HD13 -0.45 0.03 -0.11 -0.04 0.93 0.36 2zeyA1 LEU 40 HD23 -0.57 -0.02 -0.13 -0.04 0.89 0.13 2zeyA1 LYS 41 H -0.25 0.76 0.43 -0.55 8.42 8.80 2zeyA1 LYS 41 HA -0.07 0.40 1.07 -0.75 4.32 4.97 2zeyA1 LYS 41 HB2 -0.08 -0.05 -0.05 -0.04 1.87 1.66 2zeyA1 LYS 41 HB3 -0.10 -0.04 0.14 -0.04 1.79 1.75 2zeyA1 LYS 41 HG2 -0.04 -0.04 -0.35 -0.04 1.46 0.99 2zeyA1 LYS 41 HG3 0.05 0.07 -0.18 -0.04 1.46 1.36 2zeyA1 LYS 41 HD2 0.18 0.01 -0.15 -0.04 1.69 1.69 2zeyA1 LYS 41 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 2zeyA1 LYS 41 HE2 -0.00 -0.00 -0.12 -0.04 2.99 2.82 2zeyA1 LYS 41 HE3 0.04 -0.02 -0.11 -0.04 2.99 2.86 2zeyA1 ILE 42 H -0.24 0.70 0.28 -0.55 8.25 8.44 2zeyA1 ILE 42 HA -0.15 0.36 1.10 -0.75 4.18 4.74 2zeyA1 ILE 42 HB -0.28 -0.07 0.14 -0.04 1.89 1.65 2zeyA1 ILE 42 HG12 -0.22 -0.01 -0.18 -0.04 1.49 1.04 2zeyA1 ILE 42 HG13 -0.35 0.01 -0.20 -0.04 1.21 0.63 2zeyA1 ILE 42 HG23 -0.13 0.05 -0.15 -0.04 0.93 0.66 2zeyA1 ILE 42 HD13 -0.16 -0.02 -0.10 -0.04 0.88 0.56 2zeyA1 GLY 43 H -0.08 0.48 0.20 -0.55 8.43 8.48 2zeyA1 GLY 43 HA2 -0.06 -0.11 0.29 -0.51 4.01 3.62 2zeyA1 GLY 43 HA3 -0.05 0.04 0.31 -0.51 4.01 3.80 2zeyA1 GLY 44 H -0.05 -0.04 0.07 -0.55 8.43 7.87 2zeyA1 GLY 44 HA2 -0.03 0.16 0.37 -0.51 4.01 3.99 2zeyA1 GLY 44 HA3 -0.03 0.06 -0.12 -0.51 4.01 3.41 2zeyA1 GLY 45 H -0.03 0.56 0.05 -0.55 8.43 8.47 2zeyA1 GLY 45 HA2 -0.02 -0.06 0.15 -0.51 4.01 3.58 2zeyA1 GLY 45 HA3 -0.02 0.10 0.55 -0.51 4.01 4.13 2zeyA1 LYS 46 H -0.04 0.40 -0.23 -0.55 8.42 8.00 2zeyA1 LYS 46 HA -0.01 0.02 0.57 -0.75 4.32 4.14 2zeyA1 LYS 46 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 2zeyA1 LYS 46 HB3 0.00 0.03 -0.17 -0.04 1.79 1.62 2zeyA1 LYS 46 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.23 2zeyA1 LYS 46 HG3 -0.02 0.06 -0.50 -0.04 1.46 0.96 2zeyA1 LYS 46 HD2 0.05 0.03 -0.06 -0.04 1.69 1.67 2zeyA1 LYS 46 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.54 2zeyA1 LYS 46 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 2zeyA1 LYS 46 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.81 2zeyA1 ALA 47 H -0.01 0.02 0.11 -0.55 8.40 7.98 2zeyA1 ALA 47 HA -0.28 0.41 0.68 -0.75 4.34 4.40 2zeyA1 ALA 47 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 2zeyA1 ALA 48 H -0.71 0.58 0.27 -0.55 8.40 8.00 2zeyA1 ALA 48 HA 0.01 0.02 0.56 -0.75 4.34 4.17 2zeyA1 ALA 48 HB3 -0.05 0.03 -0.12 -0.04 1.41 1.23 2zeyA1 GLY 49 H 0.30 0.17 0.22 -0.55 8.43 8.56 2zeyA1 GLY 49 HA2 0.04 0.09 0.45 -0.51 4.01 4.08 2zeyA1 GLY 49 HA3 0.45 0.16 0.68 -0.51 4.01 4.79 2zeyA1 GLY 50 H -0.15 0.65 0.45 -0.55 8.43 8.83 2zeyA1 GLY 50 HA2 -2.02 -0.06 0.58 -0.51 4.01 2.00 2zeyA1 GLY 50 HA3 -0.52 0.23 0.47 -0.51 4.01 3.68 2zeyA1 GLY 51 H -0.43 0.32 0.35 -0.55 8.43 8.12 2zeyA1 GLY 51 HA2 0.35 0.12 0.65 -0.51 4.01 4.63 2zeyA1 GLY 51 HA3 0.18 0.06 0.48 -0.51 4.01 4.21 2zeyA1 GLN 52 H 0.19 0.62 0.36 -0.55 8.47 9.10 2zeyA1 GLN 52 HA -0.06 0.10 0.93 -0.75 4.36 4.58 2zeyA1 GLN 52 HB2 -0.51 -0.06 -0.11 -0.04 2.15 1.42 2zeyA1 GLN 52 HB3 -0.23 -0.05 -0.00 -0.04 2.02 1.69 2zeyA1 GLN 52 HG2 -0.34 0.00 0.12 -0.04 2.40 2.14 2zeyA1 GLN 52 HG3 -0.66 0.49 0.21 -0.04 2.39 2.40 2zeyA1 GLN 52 HE21 -1.25 0.27 -0.00 -0.04 6.97 5.95 2zeyA1 GLN 52 HE22 -2.74 0.03 -0.16 -0.04 7.69 4.78 2zeyA1 ASP 53 H 0.01 0.13 0.20 -0.55 8.40 8.19 2zeyA1 ASP 53 HA 0.04 0.18 0.91 -0.75 4.63 5.00 2zeyA1 ASP 53 HB2 -0.00 -0.04 0.18 -0.04 2.71 2.81 2zeyA1 ASP 53 HB3 -0.00 0.05 0.01 -0.04 2.70 2.72 2zeyA1 ILE 54 H -0.03 0.72 0.15 -0.55 8.25 8.54 2zeyA1 ILE 54 HA -0.08 0.20 0.90 -0.75 4.18 4.45 2zeyA1 ILE 54 HB -0.06 -0.08 -0.01 -0.04 1.89 1.70 2zeyA1 ILE 54 HG12 -0.11 0.12 -0.20 -0.04 1.49 1.26 2zeyA1 ILE 54 HG13 -0.06 -0.04 -0.53 -0.04 1.21 0.53 2zeyA1 ILE 54 HG23 -0.08 0.02 -0.15 -0.04 0.93 0.67 2zeyA1 ILE 54 HD13 -0.05 -0.02 -0.17 -0.04 0.88 0.59 2zeyA1 PRO 55 HA -0.25 0.01 0.64 -0.51 4.44 4.32 2zeyA1 PRO 55 HB2 -0.08 0.01 0.03 -0.04 2.28 2.20 2zeyA1 PRO 55 HB3 -0.12 0.02 0.08 -0.04 2.02 1.96 2zeyA1 PRO 55 HG2 -0.06 0.02 0.06 -0.04 2.03 2.01 2zeyA1 PRO 55 HG3 -0.08 0.00 0.03 -0.04 2.03 1.94 2zeyA1 PRO 55 HD2 -0.07 0.11 0.18 -0.04 3.68 3.86 2zeyA1 PRO 55 HD3 -0.07 0.16 -0.10 -0.04 3.65 3.60 2zeyA1 LEU 56 H -0.47 0.14 0.23 -0.55 8.37 7.72 2zeyA1 LEU 56 HA -0.07 0.14 0.79 -0.75 4.35 4.46 2zeyA1 LEU 56 HB2 -0.23 -0.03 -0.00 -0.04 1.64 1.33 2zeyA1 LEU 56 HB3 -0.15 0.03 0.02 -0.04 1.64 1.50 2zeyA1 LEU 56 HG -0.24 0.24 -0.18 -0.04 1.64 1.42 2zeyA1 LEU 56 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.67 2zeyA1 LEU 56 HD23 -0.52 0.02 -0.17 -0.04 0.89 0.17 2zeyA1 LYS 57 H 0.28 0.08 0.09 -0.55 8.42 8.32 2zeyA1 LYS 57 HA 0.15 0.12 0.65 -0.75 4.32 4.50 2zeyA1 LYS 57 HB2 0.13 -0.02 -0.00 -0.04 1.87 1.94 2zeyA1 LYS 57 HB3 0.09 0.08 0.07 -0.04 1.79 1.99 2zeyA1 LYS 57 HG2 0.08 0.01 -0.02 -0.04 1.46 1.50 2zeyA1 LYS 57 HG3 0.16 -0.06 0.06 -0.04 1.46 1.58 2zeyA1 LYS 57 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 2zeyA1 LYS 57 HD3 0.03 0.02 0.00 -0.04 1.68 1.70 2zeyA1 LYS 57 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2zeyA1 LYS 57 HE3 0.05 -0.02 0.00 -0.04 2.99 2.99 2zeyA1 PRO 58 HA -0.01 0.09 0.45 -0.51 4.44 4.46 2zeyA1 PRO 58 HB2 -0.03 0.02 0.07 -0.04 2.28 2.30 2zeyA1 PRO 58 HB3 -0.04 -0.01 -0.04 -0.04 2.02 1.90 2zeyA1 PRO 58 HG2 0.05 -0.01 0.04 -0.04 2.03 2.07 2zeyA1 PRO 58 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 2zeyA1 PRO 58 HD2 0.11 0.03 0.22 -0.04 3.68 4.00 2zeyA1 PRO 58 HD3 0.22 0.16 0.20 -0.04 3.65 4.18 2zeyA1 ASN 59 H -0.07 0.55 -0.13 -0.55 8.53 8.33 2zeyA1 ASN 59 HA -0.01 0.15 0.23 -0.75 4.76 4.37 2zeyA1 ASN 59 HB2 -0.01 0.11 -0.10 -0.04 2.88 2.84 2zeyA1 ASN 59 HB3 -0.01 -0.05 0.14 -0.04 2.79 2.82 2zeyA1 ASN 59 HD21 -0.03 -0.12 -0.03 -0.04 7.03 6.80 2zeyA1 ASN 59 HD22 -0.03 0.07 -0.07 -0.04 7.74 7.67 2zeyA1 THR 60 H 0.06 0.12 -0.14 -0.55 8.28 7.77 2zeyA1 THR 60 HA -0.10 0.15 0.90 -0.75 4.39 4.59 2zeyA1 THR 60 HB 0.11 0.05 -0.09 -0.04 4.32 4.36 2zeyA1 THR 60 HG23 -0.45 -0.00 -0.08 -0.04 1.22 0.64 2zeyA1 THR 61 H -0.21 0.21 0.20 -0.55 8.28 7.94 2zeyA1 THR 61 HA -0.20 0.25 0.96 -0.75 4.39 4.64 2zeyA1 THR 61 HB -0.15 0.02 0.19 -0.04 4.32 4.34 2zeyA1 THR 61 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.95 2zeyA1 TYR 62 H -0.44 0.77 0.47 -0.55 8.29 8.54 2zeyA1 TYR 62 HA -0.21 0.25 1.02 -0.75 4.56 4.87 2zeyA1 TYR 62 HB2 -1.33 -0.03 -0.01 -0.04 3.06 1.65 2zeyA1 TYR 62 HB3 -0.26 0.01 -0.15 -0.04 2.98 2.53 2zeyA1 TYR 62 HD2 -0.25 0.01 -0.31 -0.04 7.15 6.57 2zeyA1 TYR 62 HE2 -0.01 0.07 -0.07 -0.04 6.85 6.80 2zeyA1 ILE 63 H -0.00 0.63 0.32 -0.55 8.25 8.65 2zeyA1 ILE 63 HA 0.08 0.28 1.07 -0.75 4.18 4.85 2zeyA1 ILE 63 HB -0.02 -0.02 0.15 -0.04 1.89 1.97 2zeyA1 ILE 63 HG12 0.04 -0.06 -0.12 -0.04 1.49 1.30 2zeyA1 ILE 63 HG13 0.20 0.02 -0.05 -0.04 1.21 1.33 2zeyA1 ILE 63 HG23 0.26 -0.00 -0.24 -0.04 0.93 0.91 2zeyA1 ILE 63 HD13 0.10 0.02 -0.10 -0.04 0.88 0.85 2zeyA1 LEU 64 H 0.20 0.55 0.26 -0.55 8.37 8.84 2zeyA1 LEU 64 HA 0.23 0.31 1.00 -0.75 4.35 5.14 2zeyA1 LEU 64 HB2 0.37 -0.03 0.01 -0.04 1.64 1.95 2zeyA1 LEU 64 HB3 0.23 -0.07 0.08 -0.04 1.64 1.84 2zeyA1 LEU 64 HG 0.16 0.00 -0.32 -0.04 1.64 1.44 2zeyA1 LEU 64 HD13 0.20 0.06 0.03 -0.04 0.93 1.18 2zeyA1 LEU 64 HD23 0.10 -0.03 -0.23 -0.04 0.89 0.69 2zeyA1 GLY 65 H 0.27 0.64 0.39 -0.55 8.43 9.19 2zeyA1 GLY 65 HA2 -0.03 0.30 1.13 -0.51 4.01 4.91 2zeyA1 GLY 65 HA3 0.25 -0.03 0.30 -0.51 4.01 4.03 2zeyA1 ALA 66 H -0.17 0.54 0.44 -0.55 8.40 8.66 2zeyA1 ALA 66 HA 0.39 0.28 0.61 -0.75 4.34 4.87 2zeyA1 ALA 66 HB3 0.25 0.01 -0.02 -0.04 1.41 1.61 2zeyA1 TRP 67 H 0.46 0.54 0.28 -0.55 7.97 8.71 2zeyA1 TRP 67 HA 0.24 0.34 1.04 -0.75 4.62 5.49 2zeyA1 TRP 67 HB2 -0.04 0.11 0.13 -0.04 3.23 3.39 2zeyA1 TRP 67 HB3 -0.18 -0.03 -0.07 -0.04 3.23 2.91 2zeyA1 TRP 67 HD1 0.29 0.16 -0.02 -0.04 7.22 7.61 2zeyA1 TRP 67 HE1 0.12 -0.02 -0.08 -0.04 10.20 10.18 2zeyA1 TRP 67 HE3 0.06 -0.02 -0.39 -0.04 7.59 7.20 2zeyA1 TRP 67 HZ2 0.02 -0.01 -0.06 -0.04 7.44 7.35 2zeyA1 TRP 67 HZ3 0.20 0.17 -0.25 -0.04 7.13 7.20 2zeyA1 TRP 67 HH2 0.12 0.00 -0.05 -0.04 7.19 7.23 2zeyA1 ALA 68 H 0.29 0.58 0.39 -0.55 8.40 9.12 2zeyA1 ALA 68 HA 0.12 0.24 0.72 -0.75 4.34 4.67 2zeyA1 ALA 68 HB3 -0.72 -0.02 -0.03 -0.04 1.41 0.60 2zeyA1 LYS 69 H -0.55 0.76 0.30 -0.55 8.42 8.38 2zeyA1 LYS 69 HA -0.17 0.15 0.37 -0.75 4.32 3.91 2zeyA1 LYS 69 HB2 -0.38 0.02 -0.40 -0.04 1.87 1.08 2zeyA1 LYS 69 HB3 -0.59 -0.02 -0.53 -0.04 1.79 0.61 2zeyA1 LYS 69 HG2 -1.86 -0.04 -0.20 -0.04 1.46 -0.68 2zeyA1 LYS 69 HG3 -0.76 0.01 -0.42 -0.04 1.46 0.25 2zeyA1 LYS 69 HD2 -1.20 -0.19 -0.24 -0.04 1.69 0.03 2zeyA1 LYS 69 HD3 -1.48 0.05 -0.18 -0.04 1.68 0.03 2zeyA1 LYS 69 HE2 -0.33 -0.03 -0.22 -0.04 2.99 2.37 2zeyA1 LYS 69 HE3 -0.31 0.23 -0.25 -0.04 2.99 2.62 2zeyA1 PHE 70 H 0.03 0.69 0.26 -0.55 8.34 8.77 2zeyA1 PHE 70 HA -0.41 0.19 0.93 -0.75 4.62 4.58 2zeyA1 PHE 70 HB2 -0.14 0.08 -0.02 -0.04 3.15 3.02 2zeyA1 PHE 70 HB3 -0.19 0.04 0.04 -0.04 3.06 2.91 2zeyA1 PHE 70 HD2 -0.11 0.02 -0.32 -0.04 7.28 6.83 2zeyA1 PHE 70 HE2 -0.00 0.09 -0.15 -0.04 7.38 7.27 2zeyA1 PHE 70 HZ 0.04 -0.04 -0.44 -0.04 7.32 6.84 2zeyA1 ASP 71 H -0.29 0.53 0.25 -0.55 8.40 8.34 2zeyA1 ASP 71 HA -0.26 0.19 0.57 -0.75 4.63 4.38 2zeyA1 ASP 71 HB2 -0.18 0.00 0.13 -0.04 2.71 2.62 2zeyA1 ASP 71 HB3 -0.68 0.04 0.01 -0.04 2.70 2.03 2zeyA1 SER 72 H -0.04 0.25 -0.31 -0.55 8.46 7.81 2zeyA1 SER 72 HA -0.06 0.11 0.53 -0.75 4.49 4.32 2zeyA1 SER 72 HB2 -0.06 0.07 -0.31 -0.04 3.95 3.61 2zeyA1 SER 72 HB3 -0.07 -0.12 -0.17 -0.04 3.93 3.54 2zeyA1 LYS 73 H -0.07 0.11 0.08 -0.55 8.42 7.98 2zeyA1 LYS 73 HA -0.12 0.16 0.43 -0.75 4.32 4.04 2zeyA1 LYS 73 HB2 -0.06 -0.04 0.14 -0.04 1.87 1.86 2zeyA1 LYS 73 HB3 -0.08 -0.06 0.12 -0.04 1.79 1.74 2zeyA1 LYS 73 HG2 -0.10 0.26 -0.05 -0.04 1.46 1.52 2zeyA1 LYS 73 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.40 2zeyA1 LYS 73 HD2 -0.04 -0.05 0.02 -0.04 1.69 1.58 2zeyA1 LYS 73 HD3 -0.05 -0.05 -0.01 -0.04 1.68 1.53 2zeyA1 LYS 73 HE2 -0.06 0.13 0.01 -0.04 2.99 3.03 2zeyA1 LYS 73 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 2zeyA1 PRO 74 HA -0.34 -0.06 0.55 -0.51 4.44 4.07 2zeyA1 PRO 74 HB2 -0.65 -0.02 -0.10 -0.04 2.28 1.47 2zeyA1 PRO 74 HB3 -1.69 0.01 -0.01 -0.04 2.02 0.28 2zeyA1 PRO 74 HG2 -0.37 0.12 0.07 -0.04 2.03 1.81 2zeyA1 PRO 74 HG3 -1.04 -0.03 0.03 -0.04 2.03 0.95 2zeyA1 PRO 74 HD2 -0.21 0.10 0.25 -0.04 3.68 3.78 2zeyA1 PRO 74 HD3 -0.34 0.23 0.21 -0.04 3.65 3.71 2zeyA1 ALA 75 H -0.18 -0.10 0.18 -0.55 8.40 7.75 2zeyA1 ALA 75 HA -0.09 0.22 0.81 -0.75 4.34 4.53 2zeyA1 ALA 75 HB3 -0.06 -0.03 0.09 -0.04 1.41 1.37 2zeyA1 GLY 76 H -0.13 -0.17 0.07 -0.55 8.43 7.66 2zeyA1 GLY 76 HA2 -0.02 0.25 0.75 -0.51 4.01 4.47 2zeyA1 GLY 76 HA3 -0.01 -0.05 0.35 -0.51 4.01 3.78 2zeyA1 THR 77 H 0.07 0.13 0.15 -0.55 8.28 8.08 2zeyA1 THR 77 HA 0.16 0.35 0.99 -0.75 4.39 5.14 2zeyA1 THR 77 HB 0.17 0.03 0.03 -0.04 4.32 4.51 2zeyA1 THR 77 HG23 0.05 0.00 -0.28 -0.04 1.22 0.95 2zeyA1 PHE 78 H 0.55 0.75 0.38 -0.55 8.34 9.46 2zeyA1 PHE 78 HA 0.09 0.14 0.88 -0.75 4.62 4.97 2zeyA1 PHE 78 HB2 -0.20 0.02 0.04 -0.04 3.15 2.96 2zeyA1 PHE 78 HB3 -0.04 0.01 0.08 -0.04 3.06 3.06 2zeyA1 PHE 78 HD2 -0.23 -0.04 -0.28 -0.04 7.28 6.69 2zeyA1 PHE 78 HE2 -0.21 -0.02 -0.27 -0.04 7.38 6.84 2zeyA1 PHE 78 HZ -0.09 -0.00 -0.13 -0.04 7.32 7.06 2zeyA1 ASP 79 H -0.30 0.59 0.22 -0.55 8.40 8.37 2zeyA1 ASP 79 HA -0.08 0.40 1.14 -0.75 4.63 5.34 2zeyA1 ASP 79 HB2 0.14 -0.05 0.07 -0.04 2.71 2.83 2zeyA1 ASP 79 HB3 0.03 0.04 -0.09 -0.04 2.70 2.64 2zeyA1 VAL 80 H -0.02 0.53 0.31 -0.55 8.24 8.51 2zeyA1 VAL 80 HA -0.04 0.37 1.02 -0.75 4.13 4.72 2zeyA1 VAL 80 HB 0.07 0.06 0.16 -0.04 2.12 2.38 2zeyA1 VAL 80 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 2zeyA1 VAL 80 HG23 0.17 -0.01 -0.13 -0.04 0.95 0.93 2zeyA1 VAL 81 H 0.09 0.58 0.32 -0.55 8.24 8.68 2zeyA1 VAL 81 HA 0.00 0.41 1.04 -0.75 4.13 4.83 2zeyA1 VAL 81 HB 0.06 -0.09 -0.00 -0.04 2.12 2.05 2zeyA1 VAL 81 HG13 -0.11 -0.01 -0.33 -0.04 0.97 0.48 2zeyA1 VAL 81 HG23 0.04 0.01 -0.36 -0.04 0.95 0.60 2zeyA1 VAL 82 H -0.04 0.47 0.34 -0.55 8.24 8.45 2zeyA1 VAL 82 HA 0.03 0.37 0.94 -0.75 4.13 4.72 2zeyA1 VAL 82 HB -0.32 -0.06 0.16 -0.04 2.12 1.86 2zeyA1 VAL 82 HG13 0.10 -0.00 -0.17 -0.04 0.97 0.86 2zeyA1 VAL 82 HG23 0.12 -0.00 -0.03 -0.04 0.95 1.00 2zeyA1 GLN 83 H 0.01 0.63 0.31 -0.55 8.47 8.87 2zeyA1 GLN 83 HA -0.56 0.33 1.09 -0.75 4.36 4.47 2zeyA1 GLN 83 HB2 -0.68 0.02 -0.02 -0.04 2.15 1.43 2zeyA1 GLN 83 HB3 -0.33 -0.05 -0.13 -0.04 2.02 1.46 2zeyA1 GLN 83 HG2 0.02 0.15 0.00 -0.04 2.40 2.53 2zeyA1 GLN 83 HG3 0.07 -0.02 -0.07 -0.04 2.39 2.32 2zeyA1 GLN 83 HE21 0.01 -0.02 -0.15 -0.04 6.97 6.78 2zeyA1 GLN 83 HE22 0.12 -0.01 -0.16 -0.04 7.69 7.61 2zeyA1 TYR 84 H -0.80 0.55 0.33 -0.55 8.29 7.81 2zeyA1 TYR 84 HA 0.12 0.09 0.37 -0.75 4.56 4.38 2zeyA1 TYR 84 HB2 0.21 0.09 -0.00 -0.04 3.06 3.32 2zeyA1 TYR 84 HB3 0.07 0.06 -0.09 -0.04 2.98 2.98 2zeyA1 TYR 84 HD2 0.10 0.04 -0.46 -0.04 7.15 6.80 2zeyA1 TYR 84 HE2 0.10 -0.02 -0.14 -0.04 6.85 6.75 2zeyA1 HIS 85 H 0.48 0.11 0.07 -0.55 8.41 8.53 2zeyA1 HIS 85 HA 0.21 0.26 0.94 -0.75 4.63 5.28 2zeyA1 HIS 85 HB2 0.17 -0.14 -0.13 -0.04 3.26 3.11 2zeyA1 HIS 85 HB3 0.13 0.21 -0.01 -0.04 3.20 3.48 2zeyA1 HIS 85 HD2 0.07 0.50 0.01 -0.04 6.97 7.50 2zeyA1 HIS 85 HE1 -0.28 -0.02 -0.06 -0.04 7.75 7.35 2zeyA1 LEU 86 H 0.17 0.70 0.16 -0.55 8.37 8.86 2zeyA1 LEU 86 HA 0.18 0.14 0.74 -0.75 4.35 4.66 2zeyA1 LEU 86 HB2 0.09 -0.16 -0.00 -0.04 1.64 1.52 2zeyA1 LEU 86 HB3 0.07 -0.00 0.04 -0.04 1.64 1.70 2zeyA1 LEU 86 HG 0.06 0.13 -0.02 -0.04 1.64 1.77 2zeyA1 LEU 86 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2zeyA1 LEU 86 HD23 0.18 0.01 -0.02 -0.04 0.89 1.03 2zeyA1 LYS 87 H 0.06 0.29 0.03 -0.55 8.42 8.24 2zeyA1 LYS 87 HA 0.06 0.20 0.77 -0.75 4.32 4.59 2zeyA1 LYS 87 HB2 0.05 0.04 -0.33 -0.04 1.87 1.59 2zeyA1 LYS 87 HB3 0.03 -0.04 0.13 -0.04 1.79 1.87 2zeyA1 LYS 87 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.37 2zeyA1 LYS 87 HG3 0.03 0.02 -0.03 -0.04 1.46 1.44 2zeyA1 LYS 87 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2zeyA1 LYS 87 HD3 0.05 0.08 -0.15 -0.04 1.68 1.62 2zeyA1 LYS 87 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2zeyA1 LYS 87 HE3 0.03 0.04 -0.00 -0.04 2.99 3.01 2zeyA1 ASP 88 H 0.05 0.16 -0.08 -0.55 8.40 7.99 2zeyA1 ASP 88 HA 0.02 0.26 0.58 -0.75 4.63 4.74 2zeyA1 ASP 88 HB2 0.02 -0.06 0.22 -0.04 2.71 2.85 2zeyA1 ASP 88 HB3 0.03 0.14 -0.08 -0.04 2.70 2.75 2zeyA1 ALA 89 H 0.02 0.17 0.14 -0.55 8.40 8.19 2zeyA1 ALA 89 HA 0.01 0.13 0.24 -0.75 4.34 3.97 2zeyA1 ALA 89 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2zeyA1 ASN 90 H 0.03 -0.10 -0.25 -0.55 8.53 7.65 2zeyA1 ASN 90 HA 0.01 0.28 0.83 -0.75 4.76 5.13 2zeyA1 ASN 90 HB2 0.02 0.06 0.08 -0.04 2.88 3.00 2zeyA1 ASN 90 HB3 0.01 0.02 -0.11 -0.04 2.79 2.68 2zeyA1 ASN 90 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 2zeyA1 ASN 90 HD22 0.02 -0.06 -0.06 -0.04 7.74 7.60 2zeyA1 ASN 91 H 0.04 0.19 -0.28 -0.55 8.53 7.94 2zeyA1 ASN 91 HA 0.09 -0.13 0.23 -0.75 4.76 4.20 2zeyA1 ASN 91 HB2 0.04 0.10 0.11 -0.04 2.88 3.08 2zeyA1 ASN 91 HB3 0.12 0.02 0.19 -0.04 2.79 3.08 2zeyA1 ASN 91 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 2zeyA1 ASN 91 HD22 -0.06 0.00 0.02 -0.04 7.74 7.66 2zeyA1 THR 92 H 0.07 -0.11 -0.11 -0.55 8.28 7.58 2zeyA1 THR 92 HA 0.06 0.07 0.26 -0.75 4.39 4.03 2zeyA1 THR 92 HB 0.03 -0.07 0.02 -0.04 4.32 4.26 2zeyA1 THR 92 HG23 -0.01 0.05 -0.10 -0.04 1.22 1.11 2zeyA1 TYR 93 H 0.09 0.11 0.18 -0.55 8.29 8.13 2zeyA1 TYR 93 HA -0.33 0.15 0.88 -0.75 4.56 4.51 2zeyA1 TYR 93 HB2 -0.24 0.05 0.10 -0.04 3.06 2.92 2zeyA1 TYR 93 HB3 -0.19 -0.04 0.08 -0.04 2.98 2.79 2zeyA1 TYR 93 HD2 -0.69 -0.01 -0.20 -0.04 7.15 6.21 2zeyA1 TYR 93 HE2 -0.23 -0.03 -0.19 -0.04 6.85 6.35 2zeyA1 VAL 94 H -0.66 0.67 0.31 -0.55 8.24 8.01 2zeyA1 VAL 94 HA -0.39 0.18 1.01 -0.75 4.13 4.18 2zeyA1 VAL 94 HB -0.45 0.01 0.01 -0.04 2.12 1.65 2zeyA1 VAL 94 HG13 -0.15 0.01 -0.24 -0.04 0.97 0.55 2zeyA1 VAL 94 HG23 -0.84 0.05 -0.05 -0.04 0.95 0.07 2zeyA1 GLN 95 H -0.46 0.23 0.14 -0.55 8.47 7.83 2zeyA1 GLN 95 HA -0.59 0.29 1.03 -0.75 4.36 4.34 2zeyA1 GLN 95 HB2 -0.26 -0.02 0.03 -0.04 2.15 1.86 2zeyA1 GLN 95 HB3 -0.24 0.01 -0.13 -0.04 2.02 1.61 2zeyA1 GLN 95 HG2 -0.55 0.06 -0.22 -0.04 2.40 1.66 2zeyA1 GLN 95 HG3 -0.50 -0.06 -0.49 -0.04 2.39 1.31 2zeyA1 GLN 95 HE21 -0.07 -0.01 -0.13 -0.04 6.97 6.72 2zeyA1 GLN 95 HE22 -0.12 0.01 -0.16 -0.04 7.69 7.38 2zeyA1 HIS 96 H -0.45 0.80 0.29 -0.55 8.41 8.51 2zeyA1 HIS 96 HA -0.14 0.11 0.88 -0.75 4.63 4.73 2zeyA1 HIS 96 HB2 -0.40 -0.09 0.22 -0.04 3.26 2.95 2zeyA1 HIS 96 HB3 -0.15 0.02 0.02 -0.04 3.20 3.05 2zeyA1 HIS 96 HD2 -0.75 0.02 -0.09 -0.04 6.97 6.11 2zeyA1 HIS 96 HE1 0.03 0.01 -0.06 -0.04 7.75 7.68 2zeyA1 ILE 97 H -0.02 0.22 0.10 -0.55 8.25 8.00 2zeyA1 ILE 97 HA -0.02 0.28 0.77 -0.75 4.18 4.46 2zeyA1 ILE 97 HB -0.04 -0.01 0.02 -0.04 1.89 1.83 2zeyA1 ILE 97 HG12 -0.07 0.01 -0.32 -0.04 1.49 1.07 2zeyA1 ILE 97 HG13 -0.12 -0.05 -0.56 -0.04 1.21 0.45 2zeyA1 ILE 97 HG23 -0.01 -0.02 -0.36 -0.04 0.93 0.51 2zeyA1 ILE 97 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.66 2zeyA1 LEU 98 H 0.01 0.85 0.36 -0.55 8.37 9.05 2zeyA1 LEU 98 HA -0.11 0.11 0.82 -0.75 4.35 4.42 2zeyA1 LEU 98 HB2 0.09 -0.07 0.17 -0.04 1.64 1.80 2zeyA1 LEU 98 HB3 -0.24 0.02 -0.07 -0.04 1.64 1.31 2zeyA1 LEU 98 HG 0.02 -0.00 -0.16 -0.04 1.64 1.45 2zeyA1 LEU 98 HD13 0.07 0.03 -0.24 -0.04 0.93 0.75 2zeyA1 LEU 98 HD23 -0.10 -0.03 -0.27 -0.04 0.89 0.45 2zeyA1 ASN 99 H -0.16 0.20 0.11 -0.55 8.53 8.13 2zeyA1 ASN 99 HA 0.03 0.24 0.99 -0.75 4.76 5.26 2zeyA1 ASN 99 HB2 -0.05 -0.01 0.03 -0.04 2.88 2.82 2zeyA1 ASN 99 HB3 0.03 -0.00 -0.08 -0.04 2.79 2.69 2zeyA1 ASN 99 HD21 0.02 -0.00 -0.18 -0.04 7.03 6.82 2zeyA1 ASN 99 HD22 0.05 0.01 -0.16 -0.04 7.74 7.59 2zeyA1 PHE 100 H 0.32 0.67 0.34 -0.55 8.34 9.11 2zeyA1 PHE 100 HA 0.10 0.15 0.95 -0.75 4.62 5.06 2zeyA1 PHE 100 HB2 0.32 0.02 0.11 -0.04 3.15 3.56 2zeyA1 PHE 100 HB3 0.20 -0.03 -0.06 -0.04 3.06 3.13 2zeyA1 PHE 100 HD2 0.05 0.08 -0.11 -0.04 7.28 7.27 2zeyA1 PHE 100 HE2 0.00 0.06 -0.17 -0.04 7.38 7.23 2zeyA1 PHE 100 HZ -0.05 0.06 -0.05 -0.04 7.32 7.24 2zeyA1 ASN 101 H 0.19 0.14 0.17 -0.55 8.53 8.48 2zeyA1 ASN 101 HA 0.28 0.15 0.60 -0.75 4.76 5.03 2zeyA1 ASN 101 HB2 -0.05 0.10 0.19 -0.04 2.88 3.08 2zeyA1 ASN 101 HB3 0.06 0.01 -0.07 -0.04 2.79 2.74 2zeyA1 ASN 101 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.92 2zeyA1 ASN 101 HD22 -0.01 0.07 -0.06 -0.04 7.74 7.70 2zeyA1 GLU 102 H 0.28 0.03 0.12 -0.55 8.60 8.48 2zeyA1 GLU 102 HA 0.08 0.11 0.45 -0.75 4.29 4.18 2zeyA1 GLU 102 HB2 0.21 0.09 0.18 -0.04 2.09 2.53 2zeyA1 GLU 102 HB3 0.12 -0.02 0.16 -0.04 1.99 2.21 2zeyA1 GLU 102 HG2 0.11 0.07 0.06 -0.04 2.34 2.54 2zeyA1 GLU 102 HG3 0.08 0.01 0.02 -0.04 2.34 2.42 2zeyA1 THR 103 H 0.04 0.10 0.18 -0.55 8.28 8.05 2zeyA1 THR 103 HA -0.04 0.36 0.90 -0.75 4.39 4.86 2zeyA1 THR 103 HB -0.04 0.04 0.07 -0.04 4.32 4.36 2zeyA1 THR 103 HG23 -0.02 0.00 -0.31 -0.04 1.22 0.85 2zeyA1 ASP 104 H 0.05 0.04 0.02 -0.55 8.40 7.96 2zeyA1 ASP 104 HA 0.00 0.19 0.68 -0.75 4.63 4.75 2zeyA1 ASP 104 HB2 0.12 -0.05 0.01 -0.04 2.71 2.75 2zeyA1 ASP 104 HB3 0.17 0.07 0.02 -0.04 2.70 2.91 2zeyA1 TRP 105 H 0.23 0.12 0.03 -0.55 7.97 7.80 2zeyA1 TRP 105 HA 0.22 0.13 0.26 -0.75 4.62 4.47 2zeyA1 TRP 105 HB2 0.21 -0.04 0.11 -0.04 3.23 3.47 2zeyA1 TRP 105 HB3 0.25 -0.01 -0.10 -0.04 3.23 3.33 2zeyA1 TRP 105 HD1 0.11 -0.04 -0.01 -0.04 7.22 7.24 2zeyA1 TRP 105 HE1 0.07 0.12 -0.09 -0.04 10.20 10.25 2zeyA1 TRP 105 HE3 0.19 -0.03 -0.25 -0.04 7.59 7.46 2zeyA1 TRP 105 HZ2 -0.01 0.15 -0.67 -0.04 7.44 6.86 2zeyA1 TRP 105 HZ3 0.04 0.07 -0.51 -0.04 7.13 6.69 2zeyA1 TRP 105 HH2 -0.00 0.08 -0.38 -0.04 7.19 6.85 2zeyA1 THR 106 H 0.57 0.47 0.39 -0.55 8.28 9.17 2zeyA1 THR 106 HA 0.31 0.11 0.94 -0.75 4.39 4.99 2zeyA1 THR 106 HB 0.42 -0.02 0.20 -0.04 4.32 4.88 2zeyA1 THR 106 HG23 0.12 -0.01 -0.05 -0.04 1.22 1.24 2zeyA1 TYR 107 H -0.21 0.18 0.21 -0.55 8.29 7.92 2zeyA1 TYR 107 HA -0.59 0.39 1.08 -0.75 4.56 4.69 2zeyA1 TYR 107 HB2 -2.99 -0.02 0.04 -0.04 3.06 0.04 2zeyA1 TYR 107 HB3 -0.84 -0.04 0.15 -0.04 2.98 2.21 2zeyA1 TYR 107 HD2 -0.61 -0.01 -0.17 -0.04 7.15 6.32 2zeyA1 TYR 107 HE2 -0.05 -0.03 -0.13 -0.04 6.85 6.61 2zeyA1 LYS 108 H -0.39 0.55 0.39 -0.55 8.42 8.42 2zeyA1 LYS 108 HA -0.36 0.16 0.82 -0.75 4.32 4.17 2zeyA1 LYS 108 HB2 -0.50 -0.03 0.00 -0.04 1.87 1.30 2zeyA1 LYS 108 HB3 -0.36 -0.00 0.12 -0.04 1.79 1.51 2zeyA1 LYS 108 HG2 -0.25 0.11 -0.09 -0.04 1.46 1.19 2zeyA1 LYS 108 HG3 -0.43 -0.03 -0.29 -0.04 1.46 0.67 2zeyA1 LYS 108 HD2 -1.04 0.05 -0.06 -0.04 1.69 0.60 2zeyA1 LYS 108 HD3 -0.37 -0.02 0.06 -0.04 1.68 1.31 2zeyA1 LYS 108 HE2 -0.16 -0.00 0.03 -0.04 2.99 2.81 2zeyA1 LYS 108 HE3 -0.27 -0.07 0.01 -0.04 2.99 2.61 2zeyA1 GLN 109 H -0.22 0.29 0.27 -0.55 8.47 8.25 2zeyA1 GLN 109 HA -0.11 0.34 1.03 -0.75 4.36 4.86 2zeyA1 GLN 109 HB2 0.06 0.07 0.04 -0.04 2.15 2.27 2zeyA1 GLN 109 HB3 -0.22 -0.02 -0.19 -0.04 2.02 1.55 2zeyA1 GLN 109 HG2 -0.05 -0.06 -0.01 -0.04 2.40 2.23 2zeyA1 GLN 109 HG3 0.00 0.00 -0.15 -0.04 2.39 2.20 2zeyA1 GLN 109 HE21 0.05 0.00 -0.06 -0.04 6.97 6.93 2zeyA1 GLN 109 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 2zeyA1 LEU 110 H 0.06 0.65 0.42 -0.55 8.37 8.96 2zeyA1 LEU 110 HA 0.03 0.14 0.69 -0.75 4.35 4.46 2zeyA1 LEU 110 HB2 0.08 0.00 0.15 -0.04 1.64 1.83 2zeyA1 LEU 110 HB3 0.02 0.06 -0.02 -0.04 1.64 1.66 2zeyA1 LEU 110 HG 0.09 0.01 -0.10 -0.04 1.64 1.60 2zeyA1 LEU 110 HD13 0.23 -0.01 -0.35 -0.04 0.93 0.76 2zeyA1 LEU 110 HD23 0.05 0.02 -0.40 -0.04 0.89 0.51 2zeyA1 LEU 111 H 0.08 0.23 0.24 -0.55 8.37 8.38 2zeyA1 LEU 111 HA 0.05 0.33 1.02 -0.75 4.35 5.00 2zeyA1 LEU 111 HB2 0.04 -0.03 -0.02 -0.04 1.64 1.59 2zeyA1 LEU 111 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 2zeyA1 LEU 111 HG -0.02 0.03 -0.10 -0.04 1.64 1.50 2zeyA1 LEU 111 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 2zeyA1 LEU 111 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2zeyA1 PHE 112 H -0.18 0.69 0.40 -0.55 8.34 8.69 2zeyA1 PHE 112 HA -0.07 0.09 0.50 -0.75 4.62 4.38 2zeyA1 PHE 112 HB2 -0.58 0.02 0.07 -0.04 3.15 2.61 2zeyA1 PHE 112 HB3 -0.45 0.05 -0.06 -0.04 3.06 2.56 2zeyA1 PHE 112 HD2 -0.06 0.00 -0.32 -0.04 7.28 6.86 2zeyA1 PHE 112 HE2 0.07 0.00 -0.17 -0.04 7.38 7.25 2zeyA1 PHE 112 HZ -0.10 0.02 -0.12 -0.04 7.32 7.07 2zeyA1 THR 113 H 0.14 0.21 0.12 -0.55 8.28 8.20 2zeyA1 THR 113 HA -0.03 0.30 0.80 -0.75 4.39 4.71 2zeyA1 THR 113 HB 0.05 -0.03 0.05 -0.04 4.32 4.34 2zeyA1 THR 113 HG23 0.00 0.04 -0.31 -0.04 1.22 0.91 2zeyA1 THR 114 H 0.14 0.58 0.19 -0.55 8.28 8.64 2zeyA1 THR 114 HA 0.27 0.05 0.40 -0.75 4.39 4.36 2zeyA1 THR 114 HB -0.05 0.03 0.02 -0.04 4.32 4.29 2zeyA1 THR 114 HG23 0.42 0.02 -0.02 -0.04 1.22 1.60 2zeyA1 PRO 115 HA -0.05 0.12 0.49 -0.51 4.44 4.48 2zeyA1 PRO 115 HB2 -0.15 -0.08 0.16 -0.04 2.28 2.17 2zeyA1 PRO 115 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 2zeyA1 PRO 115 HG2 -0.86 0.02 -0.24 -0.04 2.03 0.92 2zeyA1 PRO 115 HG3 -0.08 0.04 0.04 -0.04 2.03 1.99 2zeyA1 PRO 115 HD2 -0.45 0.10 0.13 -0.04 3.68 3.42 2zeyA1 PRO 115 HD3 0.19 0.15 0.13 -0.04 3.65 4.09 2zeyA1 ASP 116 H -0.08 0.13 0.18 -0.55 8.40 8.08 2zeyA1 ASP 116 HA -0.08 0.10 0.57 -0.75 4.63 4.47 2zeyA1 ASP 116 HB2 -0.03 0.04 0.07 -0.04 2.71 2.74 2zeyA1 ASP 116 HB3 -0.03 0.02 0.13 -0.04 2.70 2.77 2zeyA1 VAL 117 H -0.16 0.11 -0.05 -0.55 8.24 7.58 2zeyA1 VAL 117 HA -0.06 0.19 0.79 -0.75 4.13 4.30 2zeyA1 VAL 117 HB -0.02 -0.07 0.03 -0.04 2.12 2.02 2zeyA1 VAL 117 HG13 0.03 0.05 -0.08 -0.04 0.97 0.93 2zeyA1 VAL 117 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.71 2zeyA1 PHE 118 H 0.16 0.20 0.09 -0.55 8.34 8.24 2zeyA1 PHE 118 HA 0.04 0.11 0.84 -0.75 4.62 4.86 2zeyA1 PHE 118 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 2zeyA1 PHE 118 HB3 0.01 0.25 0.08 -0.04 3.06 3.35 2zeyA1 PHE 118 HD2 -0.23 0.00 0.00 -0.04 7.28 7.02 2zeyA1 PHE 118 HE2 -0.43 0.01 -0.23 -0.04 7.38 6.69 2zeyA1 PHE 118 HZ -0.09 0.08 -0.28 -0.04 7.32 6.99 2zeyA1 GLY 119 H 0.27 0.66 0.12 -0.55 8.43 8.93 2zeyA1 GLY 119 HA2 0.11 0.06 0.54 -0.51 4.01 4.21 2zeyA1 GLY 119 HA3 0.17 0.17 -0.09 -0.51 4.01 3.74 2zeyA1 SER 120 H 0.29 0.28 0.08 -0.55 8.46 8.57 2zeyA1 SER 120 HA 0.09 0.14 0.44 -0.75 4.49 4.41 2zeyA1 SER 120 HB2 0.16 0.02 0.12 -0.04 3.95 4.22 2zeyA1 SER 120 HB3 0.15 0.11 -0.12 -0.04 3.93 4.04 2zeyA1 THR 121 H 0.06 0.12 0.10 -0.55 8.28 8.00 2zeyA1 THR 121 HA -0.13 0.13 0.61 -0.75 4.39 4.25 2zeyA1 THR 121 HB 0.01 -0.04 0.10 -0.04 4.32 4.34 2zeyA1 THR 121 HG23 -0.07 0.05 -0.16 -0.04 1.22 1.00 2zeyA1 PRO 122 HA 0.17 0.23 0.54 -0.51 4.44 4.87 2zeyA1 PRO 122 HB2 -0.10 0.28 0.09 -0.04 2.28 2.51 2zeyA1 PRO 122 HB3 0.07 -0.04 0.02 -0.04 2.02 2.03 2zeyA1 PRO 122 HG2 -0.64 -0.03 0.14 -0.04 2.03 1.45 2zeyA1 PRO 122 HG3 -0.56 0.01 0.07 -0.04 2.03 1.51 2zeyA1 PRO 122 HD2 -0.35 0.03 0.22 -0.04 3.68 3.54 2zeyA1 PRO 122 HD3 -0.54 0.20 0.36 -0.04 3.65 3.63 2zeyA1 GLN 123 H 0.12 0.59 0.41 -0.55 8.47 9.05 2zeyA1 GLN 123 HA 0.09 0.18 1.04 -0.75 4.36 4.91 2zeyA1 GLN 123 HB2 0.13 0.06 -0.07 -0.04 2.15 2.22 2zeyA1 GLN 123 HB3 0.14 -0.03 0.09 -0.04 2.02 2.17 2zeyA1 GLN 123 HG2 0.31 -0.00 -0.43 -0.04 2.40 2.23 2zeyA1 GLN 123 HG3 0.24 -0.01 -0.23 -0.04 2.39 2.36 2zeyA1 GLN 123 HE21 0.04 -0.02 -0.12 -0.04 6.97 6.84 2zeyA1 GLN 123 HE22 0.22 -0.01 -0.15 -0.04 7.69 7.71 2zeyA1 LEU 124 H 0.11 0.73 0.37 -0.55 8.37 9.02 2zeyA1 LEU 124 HA 0.14 0.32 1.06 -0.75 4.35 5.12 2zeyA1 LEU 124 HB2 0.10 -0.02 0.11 -0.04 1.64 1.79 2zeyA1 LEU 124 HB3 0.15 -0.05 0.25 -0.04 1.64 1.94 2zeyA1 LEU 124 HG 0.31 -0.04 -0.07 -0.04 1.64 1.80 2zeyA1 LEU 124 HD13 0.26 0.01 -0.15 -0.04 0.93 1.01 2zeyA1 LEU 124 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 2zeyA1 ALA 125 H 0.19 0.62 0.34 -0.55 8.40 9.00 2zeyA1 ALA 125 HA 0.35 0.20 1.07 -0.75 4.34 5.20 2zeyA1 ALA 125 HB3 0.42 -0.02 -0.08 -0.04 1.41 1.69 2zeyA1 LEU 126 H 0.18 0.85 0.37 -0.55 8.37 9.22 2zeyA1 LEU 126 HA 0.10 0.22 0.93 -0.75 4.35 4.84 2zeyA1 LEU 126 HB2 0.09 -0.09 0.22 -0.04 1.64 1.82 2zeyA1 LEU 126 HB3 0.39 0.01 0.04 -0.04 1.64 2.03 2zeyA1 LEU 126 HG 0.23 0.00 -0.19 -0.04 1.64 1.64 2zeyA1 LEU 126 HD13 -0.37 -0.00 -0.12 -0.04 0.93 0.40 2zeyA1 LEU 126 HD23 0.25 0.03 -0.11 -0.04 0.89 1.02 2zeyA1 TRP 127 H 0.05 0.82 0.23 -0.55 7.97 8.52 2zeyA1 TRP 127 HA 0.20 0.19 1.08 -0.75 4.62 5.34 2zeyA1 TRP 127 HB2 0.22 -0.02 -0.21 -0.04 3.23 3.18 2zeyA1 TRP 127 HB3 0.06 -0.00 0.08 -0.04 3.23 3.33 2zeyA1 TRP 127 HD1 0.07 -0.05 -0.08 -0.04 7.22 7.12 2zeyA1 TRP 127 HE1 0.08 0.01 -0.10 -0.04 10.20 10.15 2zeyA1 TRP 127 HE3 0.39 -0.02 -0.24 -0.04 7.59 7.68 2zeyA1 TRP 127 HZ2 0.08 0.02 -0.14 -0.04 7.44 7.36 2zeyA1 TRP 127 HZ3 0.33 -0.07 -0.23 -0.04 7.13 7.12 2zeyA1 TRP 127 HH2 0.12 0.08 -0.25 -0.04 7.19 7.10 2zeyA1 LYS 128 H -0.24 0.72 0.35 -0.55 8.42 8.70 2zeyA1 LYS 128 HA 0.15 0.01 0.88 -0.75 4.32 4.59 2zeyA1 LYS 128 HB2 -0.03 -0.07 0.09 -0.04 1.87 1.82 2zeyA1 LYS 128 HB3 -0.21 0.18 0.32 -0.04 1.79 2.04 2zeyA1 LYS 128 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 2zeyA1 LYS 128 HG3 -0.06 -0.09 -0.01 -0.04 1.46 1.26 2zeyA1 LYS 128 HD2 -0.01 0.03 -0.10 -0.04 1.69 1.57 2zeyA1 LYS 128 HD3 -0.19 -0.04 -0.03 -0.04 1.68 1.38 2zeyA1 LYS 128 HE2 -0.10 0.34 -0.17 -0.04 2.99 3.01 2zeyA1 LYS 128 HE3 -0.18 -0.16 0.13 -0.04 2.99 2.74 2zeyA1 GLY 129 H -0.24 0.30 0.17 -0.55 8.43 8.12 2zeyA1 GLY 129 HA2 -0.51 0.03 0.38 -0.51 4.01 3.39 2zeyA1 GLY 129 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.74 2zeyA1 ASP 130 H 0.02 0.28 -0.11 -0.55 8.40 8.04 2zeyA1 ASP 130 HA -0.02 -0.10 0.46 -0.75 4.63 4.21 2zeyA1 ASP 130 HB2 -0.03 0.00 -0.13 -0.04 2.71 2.51 2zeyA1 ASP 130 HB3 0.12 0.16 -0.08 -0.04 2.70 2.86 2zeyA1 THR 131 H -0.04 -0.02 0.15 -0.55 8.28 7.82 2zeyA1 THR 131 HA -0.03 0.31 0.70 -0.75 4.39 4.61 2zeyA1 THR 131 HB -0.01 0.07 0.10 -0.04 4.32 4.43 2zeyA1 THR 131 HG23 0.01 0.03 -0.10 -0.04 1.22 1.11 2zeyA1 SER 132 H -0.07 -0.10 -0.05 -0.55 8.46 7.70 2zeyA1 SER 132 HA -0.05 0.21 0.65 -0.75 4.49 4.55 2zeyA1 SER 132 HB2 -0.08 0.07 0.18 -0.04 3.95 4.08 2zeyA1 SER 132 HB3 -0.10 -0.11 0.16 -0.04 3.93 3.85 2zeyA1 LYS 133 H -0.05 0.15 0.10 -0.55 8.42 8.07 2zeyA1 LYS 133 HA -0.03 0.16 0.49 -0.75 4.32 4.18 2zeyA1 LYS 133 HB2 -0.04 -0.02 0.06 -0.04 1.87 1.83 2zeyA1 LYS 133 HB3 -0.03 0.02 0.02 -0.04 1.79 1.75 2zeyA1 LYS 133 HG2 -0.02 0.07 -0.02 -0.04 1.46 1.44 2zeyA1 LYS 133 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.37 2zeyA1 LYS 133 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2zeyA1 LYS 133 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2zeyA1 LYS 133 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2zeyA1 LYS 133 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 2zeyA1 ALA 134 H -0.06 -0.06 -0.42 -0.55 8.40 7.30 2zeyA1 ALA 134 HA -0.04 -0.00 0.23 -0.75 4.34 3.77 2zeyA1 ALA 134 HB3 -0.05 0.00 -0.18 -0.04 1.41 1.14 2zeyA1 ASN 135 H -0.09 0.06 0.19 -0.55 8.53 8.15 2zeyA1 ASN 135 HA -0.10 0.23 0.79 -0.75 4.76 4.93 2zeyA1 ASN 135 HB2 -0.22 -0.06 0.06 -0.04 2.88 2.61 2zeyA1 ASN 135 HB3 -0.11 0.07 -0.04 -0.04 2.79 2.66 2zeyA1 ASN 135 HD21 -0.03 0.03 0.01 -0.04 7.03 6.99 2zeyA1 ASN 135 HD22 -0.06 -0.03 0.02 -0.04 7.74 7.63 2zeyA1 LEU 136 H -0.27 0.68 0.27 -0.55 8.37 8.51 2zeyA1 LEU 136 HA -0.83 0.15 0.99 -0.75 4.35 3.91 2zeyA1 LEU 136 HB2 -0.82 -0.00 -0.07 -0.04 1.64 0.71 2zeyA1 LEU 136 HB3 -0.56 0.00 0.15 -0.04 1.64 1.20 2zeyA1 LEU 136 HG -1.18 -0.09 -0.10 -0.04 1.64 0.23 2zeyA1 LEU 136 HD13 -1.42 -0.01 -0.48 -0.04 0.93 -1.01 2zeyA1 LEU 136 HD23 -1.51 0.03 -0.17 -0.04 0.89 -0.80 2zeyA1 TYR 137 H -0.67 0.81 0.38 -0.55 8.29 8.27 2zeyA1 TYR 137 HA -0.34 0.39 1.15 -0.75 4.56 5.01 2zeyA1 TYR 137 HB2 -0.72 -0.04 0.07 -0.04 3.06 2.33 2zeyA1 TYR 137 HB3 -0.04 0.16 0.01 -0.04 2.98 3.07 2zeyA1 TYR 137 HD2 -0.33 0.05 -0.22 -0.04 7.15 6.60 2zeyA1 TYR 137 HE2 -0.12 -0.04 -0.16 -0.04 6.85 6.50 2zeyA1 VAL 138 H -0.18 0.61 0.36 -0.55 8.24 8.49 2zeyA1 VAL 138 HA 0.15 0.27 0.90 -0.75 4.13 4.69 2zeyA1 VAL 138 HB -0.54 -0.02 -0.07 -0.04 2.12 1.45 2zeyA1 VAL 138 HG13 -0.40 -0.02 -0.10 -0.04 0.97 0.41 2zeyA1 VAL 138 HG23 0.19 0.03 -0.05 -0.04 0.95 1.08 2zeyA1 ASP 139 H 0.30 0.72 0.37 -0.55 8.40 9.25 2zeyA1 ASP 139 HA 0.37 0.07 0.69 -0.75 4.63 5.01 2zeyA1 ASP 139 HB2 0.10 0.15 -0.22 -0.04 2.71 2.70 2zeyA1 ASP 139 HB3 -0.10 -0.04 0.02 -0.04 2.70 2.55 2zeyA1 ASP 140 H 0.13 0.13 0.33 -0.55 8.40 8.44 2zeyA1 ASP 140 HA -0.03 0.03 0.30 -0.75 4.63 4.18 2zeyA1 ASP 140 HB2 0.45 0.06 -0.24 -0.04 2.71 2.93 2zeyA1 ASP 140 HB3 0.36 0.02 0.05 -0.04 2.70 3.09 2zeyA1 VAL 141 H 0.04 0.46 0.16 -0.55 8.24 8.35 2zeyA1 VAL 141 HA 0.25 0.19 0.86 -0.75 4.13 4.68 2zeyA1 VAL 141 HB 0.23 -0.04 0.07 -0.04 2.12 2.34 2zeyA1 VAL 141 HG13 0.29 0.00 -0.07 -0.04 0.97 1.15 2zeyA1 VAL 141 HG23 0.21 -0.01 -0.10 -0.04 0.95 1.02 2zeyA1 TYR 142 H 0.35 0.85 0.41 -0.55 8.29 9.35 2zeyA1 TYR 142 HA 0.14 0.09 0.88 -0.75 4.56 4.91 2zeyA1 TYR 142 HB2 0.25 -0.06 0.07 -0.04 3.06 3.27 2zeyA1 TYR 142 HB3 0.12 -0.00 -0.08 -0.04 2.98 2.98 2zeyA1 TYR 142 HD2 0.27 0.00 -0.18 -0.04 7.15 7.19 2zeyA1 TYR 142 HE2 0.31 0.01 -0.11 -0.04 6.85 7.02 2zeyA1 LEU 143 H 0.15 0.13 0.12 -0.55 8.37 8.23 2zeyA1 LEU 143 HA 0.18 0.37 0.69 -0.75 4.35 4.83 2zeyA1 LEU 143 HB2 0.14 0.05 -0.01 -0.04 1.64 1.78 2zeyA1 LEU 143 HB3 0.07 -0.13 0.14 -0.04 1.64 1.69 2zeyA1 LEU 143 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 2zeyA1 LEU 143 HD13 0.27 0.03 -0.09 -0.04 0.93 1.09 2zeyA1 LEU 143 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 2zeyA1 VAL 144 H 0.10 0.59 0.26 -0.55 8.24 8.64 2zeyA1 VAL 144 HA 0.09 0.21 1.13 -0.75 4.13 4.81 2zeyA1 VAL 144 HB -0.02 0.26 -0.00 -0.04 2.12 2.31 2zeyA1 VAL 144 HG13 -0.21 -0.03 -0.21 -0.04 0.97 0.48 2zeyA1 VAL 144 HG23 -0.20 0.00 -0.14 -0.04 0.95 0.57 2zeyA1 GLU 145 H 0.03 0.17 0.24 -0.55 8.60 8.49 2zeyA1 GLU 145 HA -0.56 0.21 0.75 -0.75 4.29 3.93 2zeyA1 GLU 145 HB2 -0.28 -0.03 0.11 -0.04 2.09 1.86 2zeyA1 GLU 145 HB3 -0.10 -0.06 0.20 -0.04 1.99 1.99 2zeyA1 GLU 145 HG2 -0.21 0.10 -0.17 -0.04 2.34 2.02 2zeyA1 GLU 145 HG3 -0.49 0.03 0.05 -0.04 2.34 1.88 2zeyA1 VAL 146 H -0.26 0.54 0.25 -0.55 8.24 8.23 2zeyA1 VAL 146 HA -0.06 0.28 0.78 -0.75 4.13 4.38 2zeyA1 VAL 146 HB -0.02 0.01 0.03 -0.04 2.12 2.09 2zeyA1 VAL 146 HG13 0.02 0.07 -0.19 -0.04 0.97 0.83 2zeyA1 VAL 146 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.77