============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 5 0.900 -140.109 53.961 -25.131 -99.200 -91.000 TRP 17 1.040 -150.489 60.053 -23.778 -99.200 -91.000 TRP6 17 1.020 -149.719 60.815 -21.689 -99.200 -91.000 TRP 21 1.040 -158.281 57.797 -28.665 -99.200 -91.000 TRP6 21 1.020 -159.090 56.040 -27.312 -99.200 -91.000 PHE 22 1.000 -162.647 60.153 -20.689 -99.200 -91.000 PHE 28 1.000 -158.796 53.165 -23.126 -99.200 -91.000 PHE 36 1.000 -149.721 50.793 -32.991 -99.200 -91.000 TYR 41 0.840 -154.848 52.309 -45.402 -99.200 -91.000 HIS 68 0.900 -147.341 65.744 -36.314 -99.200 -91.000 PHE 129 1.000 -121.607 49.346 -39.116 -99.200 -91.000 TRP 166 1.040 -122.330 54.508 -28.377 -99.200 -91.000 TRP6 166 1.020 -120.209 53.596 -28.880 -99.200 -91.000 TYR 167 0.840 -119.666 57.567 -34.849 -99.200 -91.000 HIS 175 0.900 -130.208 58.489 -15.709 -99.200 -91.000 TYR 183 0.840 -136.591 55.422 -28.117 -99.200 -91.000 HIS 189 0.900 -137.547 43.324 -41.857 -99.200 -91.000 TYR 192 0.840 -126.720 41.010 -43.715 -99.200 -91.000 TRP 200 1.040 -131.922 57.826 -27.219 -99.200 -91.000 TRP6 200 1.020 -131.178 55.800 -28.156 -99.200 -91.000 PHE 202 1.000 -130.864 68.238 -24.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1zC1 GLY 1 HA2 -0.02 -0.11 0.20 -0.51 4.01 3.57 3i1zC1 GLY 1 HA3 -0.01 -0.02 0.13 -0.51 4.01 3.60 3i1zC1 GLN 2 H -0.02 0.08 -0.02 -0.55 8.47 7.96 3i1zC1 GLN 2 HA -0.01 0.20 0.74 -0.75 4.36 4.53 3i1zC1 GLN 2 HB2 -0.01 -0.04 0.21 -0.04 2.15 2.26 3i1zC1 GLN 2 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 3i1zC1 GLN 2 HG2 -0.02 -0.00 -0.06 -0.04 2.40 2.27 3i1zC1 GLN 2 HG3 -0.02 0.07 -0.36 -0.04 2.39 2.04 3i1zC1 GLN 2 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.85 3i1zC1 GLN 2 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 3i1zC1 LYS 3 H -0.02 0.22 -0.03 -0.55 8.42 8.04 3i1zC1 LYS 3 HA -0.05 0.15 0.86 -0.75 4.32 4.54 3i1zC1 LYS 3 HB2 -0.01 -0.02 0.02 -0.04 1.87 1.82 3i1zC1 LYS 3 HB3 -0.04 0.08 0.01 -0.04 1.79 1.80 3i1zC1 LYS 3 HG2 -0.04 -0.17 -0.34 -0.04 1.46 0.88 3i1zC1 LYS 3 HG3 -0.04 0.01 -0.07 -0.04 1.46 1.32 3i1zC1 LYS 3 HD2 -0.08 -0.00 0.00 -0.04 1.69 1.57 3i1zC1 LYS 3 HD3 -0.04 0.13 0.01 -0.04 1.68 1.74 3i1zC1 LYS 3 HE2 -0.12 -0.01 -0.04 -0.04 2.99 2.79 3i1zC1 LYS 3 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3i1zC1 VAL 4 H -0.08 0.12 0.04 -0.55 8.24 7.77 3i1zC1 VAL 4 HA -0.02 0.08 0.45 -0.75 4.13 3.88 3i1zC1 VAL 4 HB -0.07 0.02 0.03 -0.04 2.12 2.06 3i1zC1 VAL 4 HG13 -0.11 0.00 -0.17 -0.04 0.97 0.64 3i1zC1 VAL 4 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 3i1zC1 HIS 5 H 0.06 0.13 0.07 -0.55 8.41 8.13 3i1zC1 HIS 5 HA -0.19 0.19 0.54 -0.75 4.63 4.41 3i1zC1 HIS 5 HB2 -0.05 0.09 0.09 -0.04 3.26 3.35 3i1zC1 HIS 5 HB3 -0.07 -0.04 0.17 -0.04 3.20 3.22 3i1zC1 HIS 5 HD2 -0.27 -0.16 -0.28 -0.04 6.97 6.22 3i1zC1 HIS 5 HE1 0.12 0.04 -0.02 -0.04 7.75 7.84 3i1zC1 PRO 6 HA 0.00 0.13 0.22 -0.51 4.44 4.28 3i1zC1 PRO 6 HB2 0.09 0.06 -0.10 -0.04 2.28 2.28 3i1zC1 PRO 6 HB3 0.11 0.09 0.02 -0.04 2.02 2.20 3i1zC1 PRO 6 HG2 -0.58 -0.12 0.06 -0.04 2.03 1.35 3i1zC1 PRO 6 HG3 0.13 0.09 0.03 -0.04 2.03 2.23 3i1zC1 PRO 6 HD2 -0.36 0.05 0.27 -0.04 3.68 3.59 3i1zC1 PRO 6 HD3 -0.02 0.31 0.19 -0.04 3.65 4.08 3i1zC1 ASN 7 H 0.16 0.10 -0.15 -0.55 8.53 8.10 3i1zC1 ASN 7 HA -0.03 0.13 0.45 -0.75 4.76 4.56 3i1zC1 ASN 7 HB2 0.29 0.01 0.10 -0.04 2.88 3.23 3i1zC1 ASN 7 HB3 -0.30 -0.05 0.03 -0.04 2.79 2.43 3i1zC1 ASN 7 HD21 -0.07 -0.03 0.03 -0.04 7.03 6.92 3i1zC1 ASN 7 HD22 0.08 0.04 0.05 -0.04 7.74 7.88 3i1zC1 GLY 8 H -0.39 0.23 -0.29 -0.55 8.43 7.43 3i1zC1 GLY 8 HA2 -0.36 0.08 0.39 -0.51 4.01 3.62 3i1zC1 GLY 8 HA3 -0.32 -0.02 0.28 -0.51 4.01 3.44 3i1zC1 ILE 9 H -0.10 0.39 -0.15 -0.55 8.25 7.84 3i1zC1 ILE 9 HA -0.07 0.10 0.70 -0.75 4.18 4.16 3i1zC1 ILE 9 HB -0.05 -0.08 -0.11 -0.04 1.89 1.61 3i1zC1 ILE 9 HG12 -0.04 -0.05 -0.04 -0.04 1.49 1.32 3i1zC1 ILE 9 HG13 -0.03 0.03 0.07 -0.04 1.21 1.23 3i1zC1 ILE 9 HG23 -0.04 0.04 -0.26 -0.04 0.93 0.64 3i1zC1 ILE 9 HD13 -0.03 -0.01 0.02 -0.04 0.88 0.82 3i1zC1 ARG 10 H -0.10 0.24 -0.17 -0.55 8.46 7.89 3i1zC1 ARG 10 HA -0.03 0.09 0.78 -0.75 4.34 4.43 3i1zC1 ARG 10 HB2 -0.06 -0.03 0.11 -0.04 1.90 1.87 3i1zC1 ARG 10 HB3 -0.01 0.13 -0.04 -0.04 1.80 1.84 3i1zC1 ARG 10 HG2 -0.01 0.34 0.08 -0.04 1.67 2.04 3i1zC1 ARG 10 HG3 0.02 -0.05 0.01 -0.04 1.67 1.62 3i1zC1 ARG 10 HD2 0.01 0.07 0.02 -0.04 3.22 3.27 3i1zC1 ARG 10 HD3 -0.01 -0.17 -0.27 -0.04 3.22 2.74 3i1zC1 LEU 11 H -0.24 0.25 0.00 -0.55 8.37 7.84 3i1zC1 LEU 11 HA -0.41 0.13 0.29 -0.75 4.35 3.61 3i1zC1 LEU 11 HB2 -0.45 0.01 0.01 -0.04 1.64 1.17 3i1zC1 LEU 11 HB3 -1.58 -0.01 -0.01 -0.04 1.64 0.00 3i1zC1 LEU 11 HG -0.51 0.05 0.18 -0.04 1.64 1.32 3i1zC1 LEU 11 HD13 -0.94 -0.03 0.03 -0.04 0.93 -0.04 3i1zC1 LEU 11 HD23 -0.85 -0.01 -0.03 -0.04 0.89 -0.04 3i1zC1 GLY 12 H -0.05 0.00 -0.26 -0.55 8.43 7.58 3i1zC1 GLY 12 HA2 0.32 -0.09 0.42 -0.51 4.01 4.15 3i1zC1 GLY 12 HA3 0.11 -0.07 0.32 -0.51 4.01 3.85 3i1zC1 ILE 13 H 0.04 0.56 0.04 -0.55 8.25 8.34 3i1zC1 ILE 13 HA 0.08 0.13 0.96 -0.75 4.18 4.59 3i1zC1 ILE 13 HB 0.05 -0.12 0.13 -0.04 1.89 1.90 3i1zC1 ILE 13 HG12 0.03 0.11 -0.53 -0.04 1.49 1.07 3i1zC1 ILE 13 HG13 0.04 -0.12 -0.10 -0.04 1.21 0.99 3i1zC1 ILE 13 HG23 0.05 -0.01 -0.14 -0.04 0.93 0.79 3i1zC1 ILE 13 HD13 0.02 0.05 0.03 -0.04 0.88 0.94 3i1zC1 VAL 14 H 0.05 0.05 0.11 -0.55 8.24 7.90 3i1zC1 VAL 14 HA 0.04 -0.08 0.29 -0.75 4.13 3.63 3i1zC1 VAL 14 HB 0.04 -0.02 0.12 -0.04 2.12 2.23 3i1zC1 VAL 14 HG13 0.04 -0.03 -0.01 -0.04 0.97 0.93 3i1zC1 VAL 14 HG23 0.04 0.06 -0.34 -0.04 0.95 0.67 3i1zC1 LYS 15 H 0.04 0.28 -0.85 -0.55 8.42 7.34 3i1zC1 LYS 15 HA -0.00 0.03 0.63 -0.75 4.32 4.23 3i1zC1 LYS 15 HB2 -0.04 0.07 -0.24 -0.04 1.87 1.62 3i1zC1 LYS 15 HB3 -0.12 -0.01 -0.25 -0.04 1.79 1.37 3i1zC1 LYS 15 HG2 -0.13 0.05 0.13 -0.04 1.46 1.48 3i1zC1 LYS 15 HG3 -0.13 -0.07 -0.07 -0.04 1.46 1.15 3i1zC1 LYS 15 HD2 -0.02 0.03 0.22 -0.04 1.69 1.88 3i1zC1 LYS 15 HD3 -0.01 0.07 0.16 -0.04 1.68 1.87 3i1zC1 LYS 15 HE2 -0.06 -0.09 0.08 -0.04 2.99 2.89 3i1zC1 LYS 15 HE3 -0.01 0.01 0.17 -0.04 2.99 3.12 3i1zC1 PRO 16 HA 0.13 0.08 0.20 -0.51 4.44 4.34 3i1zC1 PRO 16 HB2 0.05 -0.35 0.12 -0.04 2.28 2.06 3i1zC1 PRO 16 HB3 0.05 0.04 0.07 -0.04 2.02 2.13 3i1zC1 PRO 16 HG2 -0.05 0.00 -0.02 -0.04 2.03 1.92 3i1zC1 PRO 16 HG3 -0.02 0.03 0.04 -0.04 2.03 2.03 3i1zC1 PRO 16 HD2 -0.03 0.16 0.21 -0.04 3.68 3.98 3i1zC1 PRO 16 HD3 0.01 0.12 0.08 -0.04 3.65 3.83 3i1zC1 TRP 17 H 0.14 0.08 -0.10 -0.55 7.97 7.55 3i1zC1 TRP 17 HA -0.05 0.07 0.42 -0.75 4.62 4.31 3i1zC1 TRP 17 HB2 -0.03 0.10 -0.38 -0.04 3.23 2.87 3i1zC1 TRP 17 HB3 -0.05 -0.09 0.01 -0.04 3.23 3.05 3i1zC1 TRP 17 HD1 -0.11 -0.06 -0.04 -0.04 7.22 6.97 3i1zC1 TRP 17 HE1 -0.08 -0.04 0.02 -0.04 10.20 10.06 3i1zC1 TRP 17 HE3 -0.02 0.13 -0.00 -0.04 7.59 7.66 3i1zC1 TRP 17 HZ2 -0.03 -0.06 0.00 -0.04 7.44 7.31 3i1zC1 TRP 17 HZ3 -0.02 0.20 -0.25 -0.04 7.13 7.02 3i1zC1 TRP 17 HH2 -0.02 -0.06 -0.06 -0.04 7.19 7.01 3i1zC1 ASN 18 H -0.05 0.22 0.08 -0.55 8.53 8.23 3i1zC1 ASN 18 HA 0.02 -0.01 0.22 -0.75 4.76 4.24 3i1zC1 ASN 18 HB2 -0.06 0.02 0.09 -0.04 2.88 2.88 3i1zC1 ASN 18 HB3 -0.06 0.15 0.19 -0.04 2.79 3.02 3i1zC1 ASN 18 HD21 -0.09 0.02 0.05 -0.04 7.03 6.97 3i1zC1 ASN 18 HD22 -0.10 0.02 0.05 -0.04 7.74 7.68 3i1zC1 SER 19 H 0.19 0.08 -0.91 -0.55 8.46 7.28 3i1zC1 SER 19 HA 0.10 0.05 0.82 -0.75 4.49 4.70 3i1zC1 SER 19 HB2 0.03 0.03 -0.14 -0.04 3.95 3.83 3i1zC1 SER 19 HB3 -0.07 -0.00 0.14 -0.04 3.93 3.95 3i1zC1 THR 20 H 0.08 0.29 0.22 -0.55 8.28 8.32 3i1zC1 THR 20 HA -0.22 0.25 0.83 -0.75 4.39 4.49 3i1zC1 THR 20 HB 0.06 0.09 0.04 -0.04 4.32 4.47 3i1zC1 THR 20 HG23 0.08 -0.03 -0.02 -0.04 1.22 1.20 3i1zC1 TRP 21 H -0.30 0.09 -0.12 -0.55 7.97 7.09 3i1zC1 TRP 21 HA 0.06 0.10 0.62 -0.75 4.62 4.65 3i1zC1 TRP 21 HB2 0.06 0.02 0.14 -0.04 3.23 3.40 3i1zC1 TRP 21 HB3 0.03 -0.35 0.17 -0.04 3.23 3.04 3i1zC1 TRP 21 HD1 0.01 0.07 -0.23 -0.04 7.22 7.02 3i1zC1 TRP 21 HE1 -0.04 0.03 -0.08 -0.04 10.20 10.07 3i1zC1 TRP 21 HE3 0.06 -0.04 -0.46 -0.04 7.59 7.10 3i1zC1 TRP 21 HZ2 -0.22 0.03 -0.18 -0.04 7.44 7.02 3i1zC1 TRP 21 HZ3 0.13 -0.13 -0.14 -0.04 7.13 6.95 3i1zC1 TRP 21 HH2 -0.81 0.06 -0.05 -0.04 7.19 6.35 3i1zC1 PHE 22 H 0.54 0.18 0.15 -0.55 8.34 8.66 3i1zC1 PHE 22 HA 0.18 0.17 0.79 -0.75 4.62 5.01 3i1zC1 PHE 22 HB2 0.03 0.11 -0.03 -0.04 3.15 3.22 3i1zC1 PHE 22 HB3 0.10 -0.05 0.13 -0.04 3.06 3.20 3i1zC1 PHE 22 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.18 3i1zC1 PHE 22 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.23 3i1zC1 PHE 22 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.19 3i1zC1 ALA 23 H 0.04 0.20 0.07 -0.55 8.40 8.17 3i1zC1 ALA 23 HA 0.03 0.21 0.79 -0.75 4.34 4.62 3i1zC1 ALA 23 HB3 0.43 -0.03 -0.01 -0.04 1.41 1.77 3i1zC1 ASN 24 H 0.03 0.11 0.18 -0.55 8.53 8.31 3i1zC1 ASN 24 HA -0.26 0.31 0.91 -0.75 4.76 4.97 3i1zC1 ASN 24 HB2 -0.03 0.10 -0.04 -0.04 2.88 2.87 3i1zC1 ASN 24 HB3 -0.00 -0.10 0.07 -0.04 2.79 2.72 3i1zC1 ASN 24 HD21 -0.00 0.06 0.05 -0.04 7.03 7.10 3i1zC1 ASN 24 HD22 0.02 0.02 0.04 -0.04 7.74 7.77 3i1zC1 THR 25 H -0.11 0.24 0.15 -0.55 8.28 8.01 3i1zC1 THR 25 HA -0.02 0.06 0.32 -0.75 4.39 4.00 3i1zC1 THR 25 HB -0.01 -0.00 0.07 -0.04 4.32 4.33 3i1zC1 THR 25 HG23 0.01 0.03 0.02 -0.04 1.22 1.23 3i1zC1 LYS 26 H 0.02 -0.02 -0.55 -0.55 8.42 7.31 3i1zC1 LYS 26 HA 0.03 0.10 0.37 -0.75 4.32 4.06 3i1zC1 LYS 26 HB2 0.03 -0.13 0.16 -0.04 1.87 1.88 3i1zC1 LYS 26 HB3 0.02 0.09 0.06 -0.04 1.79 1.91 3i1zC1 LYS 26 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 3i1zC1 LYS 26 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 3i1zC1 LYS 26 HD2 0.02 0.02 0.04 -0.04 1.69 1.72 3i1zC1 LYS 26 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3i1zC1 LYS 26 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3i1zC1 LYS 26 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3i1zC1 GLU 27 H 0.06 0.09 0.09 -0.55 8.60 8.30 3i1zC1 GLU 27 HA 0.03 0.18 0.68 -0.75 4.29 4.43 3i1zC1 GLU 27 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 3i1zC1 GLU 27 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 3i1zC1 GLU 27 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 3i1zC1 GLU 27 HG3 -0.04 0.08 0.03 -0.04 2.34 2.37 3i1zC1 PHE 28 H 0.24 0.41 -0.39 -0.55 8.34 8.04 3i1zC1 PHE 28 HA 0.24 0.01 0.26 -0.75 4.62 4.37 3i1zC1 PHE 28 HB2 0.05 0.14 -0.31 -0.04 3.15 2.99 3i1zC1 PHE 28 HB3 0.06 0.04 -0.09 -0.04 3.06 3.03 3i1zC1 PHE 28 HD2 0.18 -0.06 -0.17 -0.04 7.28 7.19 3i1zC1 PHE 28 HE2 -0.18 0.01 -0.07 -0.04 7.38 7.10 3i1zC1 PHE 28 HZ -0.26 0.07 -0.04 -0.04 7.32 7.06 3i1zC1 ALA 29 H 0.18 0.27 -0.20 -0.55 8.40 8.11 3i1zC1 ALA 29 HA 0.08 0.08 0.45 -0.75 4.34 4.19 3i1zC1 ALA 29 HB3 0.07 0.02 0.10 -0.04 1.41 1.57 3i1zC1 ASP 30 H 0.03 0.16 -0.02 -0.55 8.40 8.02 3i1zC1 ASP 30 HA -0.01 0.03 0.38 -0.75 4.63 4.28 3i1zC1 ASP 30 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 3i1zC1 ASP 30 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.67 3i1zC1 ASN 31 H -0.05 0.63 -0.48 -0.55 8.53 8.09 3i1zC1 ASN 31 HA -0.22 0.05 0.36 -0.75 4.76 4.19 3i1zC1 ASN 31 HB2 -0.21 0.28 0.01 -0.04 2.88 2.92 3i1zC1 ASN 31 HB3 -0.32 0.00 0.02 -0.04 2.79 2.45 3i1zC1 ASN 31 HD21 -1.98 -0.04 -0.10 -0.04 7.03 4.87 3i1zC1 ASN 31 HD22 -3.35 -0.03 -0.15 -0.04 7.74 4.18 3i1zC1 LEU 32 H -0.02 0.78 0.08 -0.55 8.37 8.67 3i1zC1 LEU 32 HA 0.29 -0.04 0.41 -0.75 4.35 4.25 3i1zC1 LEU 32 HB2 -0.17 0.15 0.19 -0.04 1.64 1.77 3i1zC1 LEU 32 HB3 0.01 0.03 0.12 -0.04 1.64 1.76 3i1zC1 LEU 32 HG 0.07 -0.02 -0.02 -0.04 1.64 1.63 3i1zC1 LEU 32 HD13 0.08 -0.03 0.08 -0.04 0.93 1.03 3i1zC1 LEU 32 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.71 3i1zC1 ASP 33 H 0.02 0.49 -0.24 -0.55 8.40 8.13 3i1zC1 ASP 33 HA 0.07 0.01 0.46 -0.75 4.63 4.42 3i1zC1 ASP 33 HB2 0.02 -0.04 0.04 -0.04 2.71 2.69 3i1zC1 ASP 33 HB3 0.01 0.12 0.11 -0.04 2.70 2.90 3i1zC1 SER 34 H -0.02 0.58 0.01 -0.55 8.46 8.49 3i1zC1 SER 34 HA -0.01 0.01 0.35 -0.75 4.49 4.09 3i1zC1 SER 34 HB2 -0.07 0.10 0.18 -0.04 3.95 4.12 3i1zC1 SER 34 HB3 -0.11 0.04 0.14 -0.04 3.93 3.96 3i1zC1 ASP 35 H 0.02 0.62 -0.39 -0.55 8.40 8.11 3i1zC1 ASP 35 HA 0.06 -0.03 0.40 -0.75 4.63 4.31 3i1zC1 ASP 35 HB2 0.27 0.04 0.11 -0.04 2.71 3.09 3i1zC1 ASP 35 HB3 0.21 0.37 0.31 -0.04 2.70 3.55 3i1zC1 PHE 36 H 0.25 0.55 0.13 -0.55 8.34 8.72 3i1zC1 PHE 36 HA 0.05 -0.04 0.35 -0.75 4.62 4.23 3i1zC1 PHE 36 HB2 0.05 0.06 0.18 -0.04 3.15 3.39 3i1zC1 PHE 36 HB3 0.03 0.05 0.04 -0.04 3.06 3.14 3i1zC1 PHE 36 HD2 0.03 -0.04 0.16 -0.04 7.28 7.40 3i1zC1 PHE 36 HE2 0.02 -0.01 0.02 -0.04 7.38 7.36 3i1zC1 PHE 36 HZ 0.01 -0.00 0.01 -0.04 7.32 7.30 3i1zC1 LYS 37 H 0.14 0.42 -0.91 -0.55 8.42 7.51 3i1zC1 LYS 37 HA 0.13 0.01 0.59 -0.75 4.32 4.29 3i1zC1 LYS 37 HB2 0.06 0.12 -0.09 -0.04 1.87 1.91 3i1zC1 LYS 37 HB3 0.04 0.09 0.01 -0.04 1.79 1.88 3i1zC1 LYS 37 HG2 0.03 0.01 -0.10 -0.04 1.46 1.36 3i1zC1 LYS 37 HG3 0.05 -0.07 0.05 -0.04 1.46 1.45 3i1zC1 LYS 37 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 3i1zC1 LYS 37 HD3 0.02 -0.04 -0.10 -0.04 1.68 1.52 3i1zC1 LYS 37 HE2 -0.00 -0.05 -0.07 -0.04 2.99 2.83 3i1zC1 LYS 37 HE3 0.00 0.02 -0.15 -0.04 2.99 2.82 3i1zC1 VAL 38 H 0.07 0.64 0.07 -0.55 8.24 8.47 3i1zC1 VAL 38 HA 0.04 0.09 0.54 -0.75 4.13 4.05 3i1zC1 VAL 38 HB 0.00 -0.05 0.10 -0.04 2.12 2.14 3i1zC1 VAL 38 HG13 -0.02 0.14 0.11 -0.04 0.97 1.15 3i1zC1 VAL 38 HG23 0.03 0.12 0.02 -0.04 0.95 1.08 3i1zC1 ARG 39 H 0.10 0.27 -0.25 -0.55 8.46 8.02 3i1zC1 ARG 39 HA 0.07 0.05 0.48 -0.75 4.34 4.19 3i1zC1 ARG 39 HB2 0.07 0.07 0.07 -0.04 1.90 2.06 3i1zC1 ARG 39 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.70 3i1zC1 ARG 39 HG2 -0.03 0.01 -0.02 -0.04 1.67 1.58 3i1zC1 ARG 39 HG3 -0.04 0.10 0.06 -0.04 1.67 1.74 3i1zC1 ARG 39 HD2 -0.75 -0.02 0.01 -0.04 3.22 2.42 3i1zC1 ARG 39 HD3 -0.22 -0.01 0.01 -0.04 3.22 2.96 3i1zC1 GLN 40 H 0.23 0.41 -0.12 -0.55 8.47 8.44 3i1zC1 GLN 40 HA 0.13 -0.00 0.32 -0.75 4.36 4.05 3i1zC1 GLN 40 HB2 0.14 0.00 0.13 -0.04 2.15 2.39 3i1zC1 GLN 40 HB3 0.14 0.15 0.11 -0.04 2.02 2.38 3i1zC1 GLN 40 HG2 0.06 -0.04 -0.00 -0.04 2.40 2.37 3i1zC1 GLN 40 HG3 0.05 -0.03 -0.00 -0.04 2.39 2.36 3i1zC1 GLN 40 HE21 0.09 -0.01 -0.17 -0.04 6.97 6.84 3i1zC1 GLN 40 HE22 0.04 -0.05 -0.23 -0.04 7.69 7.42 3i1zC1 TYR 41 H 0.22 0.22 -0.66 -0.55 8.29 7.51 3i1zC1 TYR 41 HA 0.02 0.06 0.63 -0.75 4.56 4.51 3i1zC1 TYR 41 HB2 0.02 0.01 0.05 -0.04 3.06 3.10 3i1zC1 TYR 41 HB3 0.02 0.12 0.13 -0.04 2.98 3.21 3i1zC1 TYR 41 HD2 0.01 0.05 -0.13 -0.04 7.15 7.04 3i1zC1 TYR 41 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 3i1zC1 LEU 42 H 0.28 0.77 0.12 -0.55 8.37 9.00 3i1zC1 LEU 42 HA 0.20 -0.01 0.35 -0.75 4.35 4.13 3i1zC1 LEU 42 HB2 0.16 0.31 0.22 -0.04 1.64 2.28 3i1zC1 LEU 42 HB3 0.08 -0.09 0.17 -0.04 1.64 1.76 3i1zC1 LEU 42 HG 0.06 -0.06 -0.11 -0.04 1.64 1.49 3i1zC1 LEU 42 HD13 0.13 0.00 0.04 -0.04 0.93 1.06 3i1zC1 LEU 42 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3i1zC1 THR 43 H 0.04 0.83 -0.12 -0.55 8.28 8.48 3i1zC1 THR 43 HA -0.01 0.01 0.29 -0.75 4.39 3.93 3i1zC1 THR 43 HB 0.00 -0.02 -0.08 -0.04 4.32 4.18 3i1zC1 THR 43 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 3i1zC1 LYS 44 H -0.07 0.35 -0.50 -0.55 8.42 7.65 3i1zC1 LYS 44 HA -0.06 0.00 0.48 -0.75 4.32 3.98 3i1zC1 LYS 44 HB2 -0.07 0.21 0.23 -0.04 1.87 2.20 3i1zC1 LYS 44 HB3 -0.23 0.11 0.24 -0.04 1.79 1.87 3i1zC1 LYS 44 HG2 -0.13 -0.03 -0.13 -0.04 1.46 1.13 3i1zC1 LYS 44 HG3 -0.07 -0.06 0.06 -0.04 1.46 1.35 3i1zC1 LYS 44 HD2 -0.04 0.05 0.04 -0.04 1.69 1.71 3i1zC1 LYS 44 HD3 -0.07 -0.02 0.01 -0.04 1.68 1.56 3i1zC1 LYS 44 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3i1zC1 LYS 44 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 3i1zC1 GLU 45 H -0.30 0.53 -0.01 -0.55 8.60 8.28 3i1zC1 GLU 45 HA -0.15 0.01 0.45 -0.75 4.29 3.85 3i1zC1 GLU 45 HB2 -0.19 0.13 0.10 -0.04 2.09 2.09 3i1zC1 GLU 45 HB3 -0.11 -0.03 -0.01 -0.04 1.99 1.80 3i1zC1 GLU 45 HG2 -0.77 0.03 0.04 -0.04 2.34 1.59 3i1zC1 GLU 45 HG3 -0.53 0.00 -0.03 -0.04 2.34 1.75 3i1zC1 LEU 46 H -0.07 0.45 -0.29 -0.55 8.37 7.91 3i1zC1 LEU 46 HA -0.03 0.11 0.51 -0.75 4.35 4.19 3i1zC1 LEU 46 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.58 3i1zC1 LEU 46 HB3 -0.00 -0.08 0.01 -0.04 1.64 1.53 3i1zC1 LEU 46 HG -0.01 0.23 0.07 -0.04 1.64 1.89 3i1zC1 LEU 46 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.80 3i1zC1 LEU 46 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 3i1zC1 ALA 47 H -0.05 0.39 -0.79 -0.55 8.40 7.40 3i1zC1 ALA 47 HA -0.02 0.06 0.43 -0.75 4.34 4.05 3i1zC1 ALA 47 HB3 -0.04 0.00 0.15 -0.04 1.41 1.48 3i1zC1 LYS 48 H -0.03 0.21 -0.05 -0.55 8.42 8.00 3i1zC1 LYS 48 HA -0.01 0.07 0.37 -0.75 4.32 3.99 3i1zC1 LYS 48 HB2 -0.02 0.04 0.05 -0.04 1.87 1.90 3i1zC1 LYS 48 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 3i1zC1 LYS 48 HG2 -0.02 0.01 0.04 -0.04 1.46 1.45 3i1zC1 LYS 48 HG3 -0.02 0.00 0.05 -0.04 1.46 1.45 3i1zC1 LYS 48 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3i1zC1 LYS 48 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 3i1zC1 LYS 48 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 3i1zC1 LYS 48 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 3i1zC1 ALA 49 H -0.02 0.04 -0.98 -0.55 8.40 6.90 3i1zC1 ALA 49 HA -0.01 0.00 0.20 -0.75 4.34 3.78 3i1zC1 ALA 49 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 3i1zC1 SER 50 H -0.01 0.43 -0.55 -0.55 8.46 7.79 3i1zC1 SER 50 HA -0.01 0.06 0.30 -0.75 4.49 4.08 3i1zC1 SER 50 HB2 -0.00 0.09 -0.19 -0.04 3.95 3.80 3i1zC1 SER 50 HB3 -0.00 0.06 0.00 -0.04 3.93 3.95 3i1zC1 VAL 51 H -0.00 0.22 0.00 -0.55 8.24 7.91 3i1zC1 VAL 51 HA 0.02 0.14 0.70 -0.75 4.13 4.23 3i1zC1 VAL 51 HB 0.01 0.06 -0.07 -0.04 2.12 2.07 3i1zC1 VAL 51 HG13 -0.01 0.03 -0.07 -0.04 0.97 0.88 3i1zC1 VAL 51 HG23 0.01 0.01 -0.19 -0.04 0.95 0.75 3i1zC1 SER 52 H 0.03 0.41 0.20 -0.55 8.46 8.56 3i1zC1 SER 52 HA -0.02 0.18 0.89 -0.75 4.49 4.79 3i1zC1 SER 52 HB2 -0.02 -0.12 -0.00 -0.04 3.95 3.77 3i1zC1 SER 52 HB3 0.01 -0.00 -0.17 -0.04 3.93 3.73 3i1zC1 ARG 53 H 0.01 0.19 0.12 -0.55 8.46 8.23 3i1zC1 ARG 53 HA -0.07 0.04 0.45 -0.75 4.34 4.01 3i1zC1 ARG 53 HB2 -0.12 0.22 0.19 -0.04 1.90 2.15 3i1zC1 ARG 53 HB3 -0.24 -0.09 -0.20 -0.04 1.80 1.23 3i1zC1 ARG 53 HG2 -0.19 -0.01 -0.48 -0.04 1.67 0.94 3i1zC1 ARG 53 HG3 -0.13 0.03 -0.00 -0.04 1.67 1.53 3i1zC1 ARG 53 HD2 -0.15 0.01 -0.02 -0.04 3.22 3.03 3i1zC1 ARG 53 HD3 -0.31 -0.01 -0.08 -0.04 3.22 2.78 3i1zC1 ILE 54 H -0.05 0.20 0.17 -0.55 8.25 8.02 3i1zC1 ILE 54 HA 0.08 0.18 1.17 -0.75 4.18 4.86 3i1zC1 ILE 54 HB 0.03 0.16 0.08 -0.04 1.89 2.12 3i1zC1 ILE 54 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 3i1zC1 ILE 54 HG13 -0.06 -0.08 0.20 -0.04 1.21 1.23 3i1zC1 ILE 54 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 3i1zC1 ILE 54 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.61 3i1zC1 VAL 55 H 0.10 0.45 0.32 -0.55 8.24 8.57 3i1zC1 VAL 55 HA 0.04 0.51 1.07 -0.75 4.13 4.99 3i1zC1 VAL 55 HB 0.11 -0.14 0.03 -0.04 2.12 2.08 3i1zC1 VAL 55 HG13 0.09 -0.06 -0.02 -0.04 0.97 0.94 3i1zC1 VAL 55 HG23 0.09 0.01 -0.12 -0.04 0.95 0.89 3i1zC1 ILE 56 H 0.11 0.28 0.21 -0.55 8.25 8.30 3i1zC1 ILE 56 HA 0.11 -0.03 1.01 -0.75 4.18 4.51 3i1zC1 ILE 56 HB 0.19 0.06 0.10 -0.04 1.89 2.19 3i1zC1 ILE 56 HG12 0.06 -0.01 0.03 -0.04 1.49 1.53 3i1zC1 ILE 56 HG13 0.06 0.10 -0.60 -0.04 1.21 0.72 3i1zC1 ILE 56 HG23 0.25 -0.02 -0.19 -0.04 0.93 0.93 3i1zC1 ILE 56 HD13 0.05 0.00 -0.07 -0.04 0.88 0.82 3i1zC1 GLU 57 H 0.11 0.06 0.28 -0.55 8.60 8.50 3i1zC1 GLU 57 HA 0.35 0.12 0.62 -0.75 4.29 4.63 3i1zC1 GLU 57 HB2 0.14 0.07 -0.05 -0.04 2.09 2.21 3i1zC1 GLU 57 HB3 0.14 0.08 -0.09 -0.04 1.99 2.07 3i1zC1 GLU 57 HG2 0.07 -0.07 -0.00 -0.04 2.34 2.30 3i1zC1 GLU 57 HG3 0.07 0.10 -0.09 -0.04 2.34 2.38 3i1zC1 ARG 58 H 0.19 0.14 0.04 -0.55 8.46 8.28 3i1zC1 ARG 58 HA -0.05 0.28 0.87 -0.75 4.34 4.69 3i1zC1 ARG 58 HB2 -0.13 -0.08 0.19 -0.04 1.90 1.84 3i1zC1 ARG 58 HB3 -0.20 0.25 0.09 -0.04 1.80 1.90 3i1zC1 ARG 58 HG2 -0.51 -0.18 -0.11 -0.04 1.67 0.82 3i1zC1 ARG 58 HG3 -1.06 0.01 -0.06 -0.04 1.67 0.52 3i1zC1 ARG 58 HD2 -0.20 0.10 -0.13 -0.04 3.22 2.95 3i1zC1 ARG 58 HD3 -0.39 -0.06 -0.22 -0.04 3.22 2.51 3i1zC1 PRO 59 HA 0.04 0.02 0.47 -0.51 4.44 4.46 3i1zC1 PRO 59 HB2 0.01 0.10 -0.05 -0.04 2.28 2.31 3i1zC1 PRO 59 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 3i1zC1 PRO 59 HG2 -0.00 0.08 -0.12 -0.04 2.03 1.94 3i1zC1 PRO 59 HG3 0.01 0.01 -0.10 -0.04 2.03 1.91 3i1zC1 PRO 59 HD2 -0.00 0.14 -0.05 -0.04 3.68 3.72 3i1zC1 PRO 59 HD3 0.04 0.02 -0.33 -0.04 3.65 3.33 3i1zC1 ALA 60 H 0.03 0.14 0.16 -0.55 8.40 8.19 3i1zC1 ALA 60 HA 0.02 -0.06 0.38 -0.75 4.34 3.92 3i1zC1 ALA 60 HB3 0.01 0.01 -0.01 -0.04 1.41 1.39 3i1zC1 LYS 61 H -0.02 0.02 -0.02 -0.55 8.42 7.85 3i1zC1 LYS 61 HA -0.04 -0.03 0.32 -0.75 4.32 3.81 3i1zC1 LYS 61 HB2 -0.01 0.13 0.00 -0.04 1.87 1.95 3i1zC1 LYS 61 HB3 -0.02 0.03 0.14 -0.04 1.79 1.89 3i1zC1 LYS 61 HG2 -0.01 -0.10 -0.08 -0.04 1.46 1.23 3i1zC1 LYS 61 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.40 3i1zC1 LYS 61 HD2 -0.04 -0.00 0.07 -0.04 1.69 1.68 3i1zC1 LYS 61 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.60 3i1zC1 LYS 61 HE2 -0.03 0.07 0.01 -0.04 2.99 3.00 3i1zC1 LYS 61 HE3 -0.04 0.01 0.00 -0.04 2.99 2.93 3i1zC1 SER 62 H -0.06 0.19 -0.05 -0.55 8.46 7.99 3i1zC1 SER 62 HA -0.04 0.07 0.31 -0.75 4.49 4.07 3i1zC1 SER 62 HB2 -0.02 0.27 0.02 -0.04 3.95 4.18 3i1zC1 SER 62 HB3 -0.02 0.22 -0.32 -0.04 3.93 3.77 3i1zC1 ILE 63 H -0.03 0.39 0.11 -0.55 8.25 8.17 3i1zC1 ILE 63 HA -0.04 0.05 0.60 -0.75 4.18 4.04 3i1zC1 ILE 63 HB -0.10 0.08 -0.02 -0.04 1.89 1.80 3i1zC1 ILE 63 HG12 -0.02 0.02 -0.38 -0.04 1.49 1.07 3i1zC1 ILE 63 HG13 -0.04 -0.07 0.03 -0.04 1.21 1.09 3i1zC1 ILE 63 HG23 -0.05 0.04 -0.08 -0.04 0.93 0.80 3i1zC1 ILE 63 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 3i1zC1 ARG 64 H 0.01 0.49 0.32 -0.55 8.46 8.73 3i1zC1 ARG 64 HA 0.01 0.03 0.66 -0.75 4.34 4.29 3i1zC1 ARG 64 HB2 0.02 0.03 0.01 -0.04 1.90 1.92 3i1zC1 ARG 64 HB3 0.04 -0.14 0.19 -0.04 1.80 1.85 3i1zC1 ARG 64 HG2 0.03 0.02 -0.48 -0.04 1.67 1.20 3i1zC1 ARG 64 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.53 3i1zC1 ARG 64 HD2 0.04 -0.04 -0.09 -0.04 3.22 3.09 3i1zC1 ARG 64 HD3 0.03 -0.01 -0.11 -0.04 3.22 3.09 3i1zC1 VAL 65 H 0.05 -0.19 0.20 -0.55 8.24 7.75 3i1zC1 VAL 65 HA 0.06 0.27 0.65 -0.75 4.13 4.35 3i1zC1 VAL 65 HB 0.02 0.25 0.12 -0.04 2.12 2.47 3i1zC1 VAL 65 HG13 0.04 0.02 -0.11 -0.04 0.97 0.88 3i1zC1 VAL 65 HG23 0.02 -0.04 -0.19 -0.04 0.95 0.70 3i1zC1 THR 66 H 0.07 0.10 0.11 -0.55 8.28 8.01 3i1zC1 THR 66 HA 0.02 0.13 0.85 -0.75 4.39 4.64 3i1zC1 THR 66 HB 0.11 -0.05 0.05 -0.04 4.32 4.40 3i1zC1 THR 66 HG23 -0.07 0.00 -0.13 -0.04 1.22 0.98 3i1zC1 ILE 67 H -0.00 0.35 0.13 -0.55 8.25 8.17 3i1zC1 ILE 67 HA 0.12 0.14 1.14 -0.75 4.18 4.82 3i1zC1 ILE 67 HB 0.02 0.09 0.15 -0.04 1.89 2.12 3i1zC1 ILE 67 HG12 0.05 -0.02 -0.17 -0.04 1.49 1.32 3i1zC1 ILE 67 HG13 0.04 0.05 -0.42 -0.04 1.21 0.84 3i1zC1 ILE 67 HG23 0.04 -0.02 -0.26 -0.04 0.93 0.65 3i1zC1 ILE 67 HD13 0.04 0.01 -0.09 -0.04 0.88 0.80 3i1zC1 HIS 68 H 0.34 0.48 0.25 -0.55 8.41 8.93 3i1zC1 HIS 68 HA 0.00 0.43 0.65 -0.75 4.63 4.95 3i1zC1 HIS 68 HB2 -0.00 -0.11 0.17 -0.04 3.26 3.28 3i1zC1 HIS 68 HB3 -0.00 0.01 -0.04 -0.04 3.20 3.13 3i1zC1 HIS 68 HD2 0.00 0.03 -0.08 -0.04 6.97 6.88 3i1zC1 HIS 68 HE1 0.02 -0.06 -0.09 -0.04 7.75 7.57 3i1zC1 THR 69 H 0.03 0.36 0.09 -0.55 8.28 8.21 3i1zC1 THR 69 HA 0.04 0.08 0.62 -0.75 4.39 4.37 3i1zC1 THR 69 HB 0.03 0.06 -0.28 -0.04 4.32 4.09 3i1zC1 THR 69 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.94 3i1zC1 ALA 70 H 0.01 0.39 0.14 -0.55 8.40 8.40 3i1zC1 ALA 70 HA 0.01 0.00 0.57 -0.75 4.34 4.17 3i1zC1 ALA 70 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 3i1zC1 ARG 71 H 0.01 0.06 -1.06 -0.55 8.46 6.92 3i1zC1 ARG 71 HA -0.00 0.06 0.64 -0.75 4.34 4.29 3i1zC1 ARG 71 HB2 -0.00 0.07 -0.30 -0.04 1.90 1.63 3i1zC1 ARG 71 HB3 0.00 0.32 0.05 -0.04 1.80 2.13 3i1zC1 ARG 71 HG2 -0.00 -0.26 0.06 -0.04 1.67 1.42 3i1zC1 ARG 71 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.68 3i1zC1 ARG 71 HD2 -0.00 0.15 -0.06 -0.04 3.22 3.27 3i1zC1 ARG 71 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.10 3i1zC1 PRO 72 HA -0.00 0.14 0.31 -0.51 4.44 4.38 3i1zC1 PRO 72 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 3i1zC1 PRO 72 HB3 -0.01 0.14 0.10 -0.04 2.02 2.21 3i1zC1 PRO 72 HG2 -0.00 -0.06 0.08 -0.04 2.03 2.00 3i1zC1 PRO 72 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 3i1zC1 PRO 72 HD2 -0.00 0.16 -0.01 -0.04 3.68 3.79 3i1zC1 PRO 72 HD3 -0.00 0.41 0.13 -0.04 3.65 4.15 3i1zC1 GLY 73 H -0.00 0.18 -0.26 -0.55 8.43 7.80 3i1zC1 GLY 73 HA2 -0.00 0.05 0.39 -0.51 4.01 3.94 3i1zC1 GLY 73 HA3 -0.00 0.10 0.26 -0.51 4.01 3.86 3i1zC1 ILE 74 H -0.00 0.41 -0.30 -0.55 8.25 7.82 3i1zC1 ILE 74 HA -0.00 0.04 0.56 -0.75 4.18 4.03 3i1zC1 ILE 74 HB -0.00 -0.06 0.03 -0.04 1.89 1.82 3i1zC1 ILE 74 HG12 -0.01 0.02 0.06 -0.04 1.49 1.52 3i1zC1 ILE 74 HG13 -0.00 -0.07 0.05 -0.04 1.21 1.15 3i1zC1 ILE 74 HG23 -0.00 0.12 -0.06 -0.04 0.93 0.94 3i1zC1 ILE 74 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 3i1zC1 VAL 75 H 0.00 0.27 -0.59 -0.55 8.24 7.37 3i1zC1 VAL 75 HA 0.00 0.20 0.76 -0.75 4.13 4.35 3i1zC1 VAL 75 HB 0.00 0.04 -0.01 -0.04 2.12 2.12 3i1zC1 VAL 75 HG13 0.01 -0.00 -0.09 -0.04 0.97 0.85 3i1zC1 VAL 75 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 3i1zC1 ILE 76 H 0.00 0.16 0.03 -0.55 8.25 7.89 3i1zC1 ILE 76 HA 0.00 0.15 0.62 -0.75 4.18 4.21 3i1zC1 ILE 76 HB -0.00 -0.02 0.10 -0.04 1.89 1.93 3i1zC1 ILE 76 HG12 -0.00 0.00 -0.08 -0.04 1.49 1.38 3i1zC1 ILE 76 HG13 -0.00 0.17 -0.05 -0.04 1.21 1.29 3i1zC1 ILE 76 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3i1zC1 ILE 76 HD13 -0.00 -0.05 -0.19 -0.04 0.88 0.60 3i1zC1 GLY 77 H 0.00 0.52 0.16 -0.55 8.43 8.56 3i1zC1 GLY 77 HA2 0.00 0.17 0.35 -0.51 4.01 4.02 3i1zC1 GLY 77 HA3 0.00 -0.14 0.46 -0.51 4.01 3.82 3i1zC1 LYS 78 H 0.00 0.18 0.17 -0.55 8.42 8.22 3i1zC1 LYS 78 HA -0.00 0.09 0.57 -0.75 4.32 4.23 3i1zC1 LYS 78 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 3i1zC1 LYS 78 HB3 0.00 -0.02 0.25 -0.04 1.79 1.98 3i1zC1 LYS 78 HG2 0.00 -0.01 -0.23 -0.04 1.46 1.18 3i1zC1 LYS 78 HG3 0.00 0.04 -0.03 -0.04 1.46 1.42 3i1zC1 LYS 78 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 3i1zC1 LYS 78 HD3 0.00 0.03 0.03 -0.04 1.68 1.70 3i1zC1 LYS 78 HE2 0.00 -0.08 0.11 -0.04 2.99 2.98 3i1zC1 LYS 78 HE3 0.00 0.05 0.04 -0.04 2.99 3.03 3i1zC1 LYS 79 H -0.00 0.23 0.24 -0.55 8.42 8.33 3i1zC1 LYS 79 HA -0.00 0.03 0.39 -0.75 4.32 3.98 3i1zC1 LYS 79 HB2 0.00 0.20 -0.25 -0.04 1.87 1.78 3i1zC1 LYS 79 HB3 0.00 0.02 0.04 -0.04 1.79 1.82 3i1zC1 LYS 79 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.40 3i1zC1 LYS 79 HG3 -0.00 0.02 0.04 -0.04 1.46 1.48 3i1zC1 LYS 79 HD2 0.00 -0.08 -0.32 -0.04 1.69 1.25 3i1zC1 LYS 79 HD3 -0.00 0.04 -0.05 -0.04 1.68 1.63 3i1zC1 LYS 79 HE2 -0.00 0.05 0.04 -0.04 2.99 3.03 3i1zC1 LYS 79 HE3 -0.00 -0.04 0.14 -0.04 2.99 3.05 3i1zC1 GLY 80 H 0.00 -0.02 -1.09 -0.55 8.43 6.77 3i1zC1 GLY 80 HA2 0.00 0.11 0.18 -0.51 4.01 3.80 3i1zC1 GLY 80 HA3 0.00 0.18 0.86 -0.51 4.01 4.54 3i1zC1 GLU 81 H 0.00 0.04 0.02 -0.55 8.60 8.11 3i1zC1 GLU 81 HA 0.01 0.10 0.56 -0.75 4.29 4.21 3i1zC1 GLU 81 HB2 0.00 0.09 0.16 -0.04 2.09 2.31 3i1zC1 GLU 81 HB3 0.00 -0.12 0.17 -0.04 1.99 2.00 3i1zC1 GLU 81 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 3i1zC1 GLU 81 HG3 0.00 0.02 0.03 -0.04 2.34 2.36 3i1zC1 ASP 82 H 0.01 0.18 -0.18 -0.55 8.40 7.87 3i1zC1 ASP 82 HA 0.01 0.06 0.26 -0.75 4.63 4.21 3i1zC1 ASP 82 HB2 0.01 -0.20 -1.23 -0.04 2.71 1.25 3i1zC1 ASP 82 HB3 0.01 0.16 -0.32 -0.04 2.70 2.50 3i1zC1 VAL 83 H 0.01 0.10 -0.47 -0.55 8.24 7.33 3i1zC1 VAL 83 HA 0.02 0.25 0.78 -0.75 4.13 4.42 3i1zC1 VAL 83 HB 0.01 -0.02 0.12 -0.04 2.12 2.18 3i1zC1 VAL 83 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 3i1zC1 VAL 83 HG23 0.01 -0.03 0.04 -0.04 0.95 0.92 3i1zC1 GLU 84 H 0.01 0.43 -0.05 -0.55 8.60 8.45 3i1zC1 GLU 84 HA 0.01 0.04 0.44 -0.75 4.29 4.03 3i1zC1 GLU 84 HB2 0.01 0.07 0.20 -0.04 2.09 2.32 3i1zC1 GLU 84 HB3 0.01 0.06 0.30 -0.04 1.99 2.32 3i1zC1 GLU 84 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 3i1zC1 GLU 84 HG3 0.01 -0.02 -0.25 -0.04 2.34 2.03 3i1zC1 LYS 85 H 0.02 0.53 0.02 -0.55 8.42 8.44 3i1zC1 LYS 85 HA 0.02 -0.03 0.33 -0.75 4.32 3.89 3i1zC1 LYS 85 HB2 0.04 -0.04 0.08 -0.04 1.87 1.91 3i1zC1 LYS 85 HB3 0.02 0.02 0.12 -0.04 1.79 1.91 3i1zC1 LYS 85 HG2 0.03 0.07 -0.05 -0.04 1.46 1.47 3i1zC1 LYS 85 HG3 0.06 0.06 -0.34 -0.04 1.46 1.20 3i1zC1 LYS 85 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.58 3i1zC1 LYS 85 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 3i1zC1 LYS 85 HE2 0.06 0.03 -0.10 -0.04 2.99 2.94 3i1zC1 LYS 85 HE3 0.06 -0.04 -0.05 -0.04 2.99 2.91 3i1zC1 LEU 86 H 0.03 0.22 -1.13 -0.55 8.37 6.95 3i1zC1 LEU 86 HA 0.10 0.01 0.50 -0.75 4.35 4.21 3i1zC1 LEU 86 HB2 0.04 0.24 0.09 -0.04 1.64 1.97 3i1zC1 LEU 86 HB3 0.07 -0.05 0.05 -0.04 1.64 1.67 3i1zC1 LEU 86 HG 0.07 -0.03 -0.09 -0.04 1.64 1.55 3i1zC1 LEU 86 HD13 0.05 0.04 0.05 -0.04 0.93 1.03 3i1zC1 LEU 86 HD23 0.23 -0.03 -0.02 -0.04 0.89 1.02 3i1zC1 ARG 87 H 0.01 0.50 0.08 -0.55 8.46 8.50 3i1zC1 ARG 87 HA -0.01 0.16 0.67 -0.75 4.34 4.41 3i1zC1 ARG 87 HB2 -0.00 -0.09 0.21 -0.04 1.90 1.98 3i1zC1 ARG 87 HB3 -0.01 0.02 0.15 -0.04 1.80 1.92 3i1zC1 ARG 87 HG2 0.00 0.11 0.06 -0.04 1.67 1.81 3i1zC1 ARG 87 HG3 0.01 0.18 0.20 -0.04 1.67 2.01 3i1zC1 ARG 87 HD2 -0.00 -0.07 0.09 -0.04 3.22 3.20 3i1zC1 ARG 87 HD3 -0.00 0.01 0.06 -0.04 3.22 3.24 3i1zC1 LYS 88 H -0.01 0.31 -0.04 -0.55 8.42 8.13 3i1zC1 LYS 88 HA -0.03 -0.00 0.25 -0.75 4.32 3.78 3i1zC1 LYS 88 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.91 3i1zC1 LYS 88 HB3 -0.01 0.08 0.10 -0.04 1.79 1.92 3i1zC1 LYS 88 HG2 -0.02 0.03 -0.22 -0.04 1.46 1.20 3i1zC1 LYS 88 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.36 3i1zC1 LYS 88 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3i1zC1 LYS 88 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 3i1zC1 LYS 88 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3i1zC1 LYS 88 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 3i1zC1 VAL 89 H -0.05 0.31 -0.17 -0.55 8.24 7.78 3i1zC1 VAL 89 HA -0.14 0.03 0.32 -0.75 4.13 3.58 3i1zC1 VAL 89 HB -0.74 -0.00 -0.08 -0.04 2.12 1.26 3i1zC1 VAL 89 HG13 -0.04 -0.01 0.02 -0.04 0.97 0.90 3i1zC1 VAL 89 HG23 -0.04 0.08 0.08 -0.04 0.95 1.02 3i1zC1 VAL 90 H -0.11 0.38 -0.26 -0.55 8.24 7.70 3i1zC1 VAL 90 HA -0.13 -0.07 0.31 -0.75 4.13 3.50 3i1zC1 VAL 90 HB -0.04 0.19 0.30 -0.04 2.12 2.53 3i1zC1 VAL 90 HG13 -0.04 -0.02 -0.14 -0.04 0.97 0.73 3i1zC1 VAL 90 HG23 -0.01 0.12 0.17 -0.04 0.95 1.18 3i1zC1 ALA 91 H -0.06 0.58 -0.05 -0.55 8.40 8.33 3i1zC1 ALA 91 HA -0.05 0.03 0.59 -0.75 4.34 4.16 3i1zC1 ALA 91 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.30 3i1zC1 ASP 92 H -0.07 0.85 -0.04 -0.55 8.40 8.60 3i1zC1 ASP 92 HA -0.05 -0.05 0.32 -0.75 4.63 4.10 3i1zC1 ASP 92 HB2 -0.07 0.07 0.07 -0.04 2.71 2.73 3i1zC1 ASP 92 HB3 -0.05 -0.09 0.16 -0.04 2.70 2.68 3i1zC1 ILE 93 H -0.08 0.04 -1.56 -0.55 8.25 6.11 3i1zC1 ILE 93 HA -0.06 0.06 0.75 -0.75 4.18 4.18 3i1zC1 ILE 93 HB -0.10 0.15 0.17 -0.04 1.89 2.07 3i1zC1 ILE 93 HG12 -0.12 -0.08 -0.08 -0.04 1.49 1.16 3i1zC1 ILE 93 HG13 -0.16 0.14 -0.54 -0.04 1.21 0.61 3i1zC1 ILE 93 HG23 -0.05 -0.04 -0.15 -0.04 0.93 0.64 3i1zC1 ILE 93 HD13 -0.36 -0.06 -0.24 -0.04 0.88 0.17 3i1zC1 ALA 94 H -0.07 0.74 0.33 -0.55 8.40 8.85 3i1zC1 ALA 94 HA -0.07 -0.04 0.42 -0.75 4.34 3.90 3i1zC1 ALA 94 HB3 -0.08 -0.02 0.10 -0.04 1.41 1.37 3i1zC1 GLY 95 H -0.06 0.53 0.09 -0.55 8.43 8.45 3i1zC1 GLY 95 HA2 -0.04 0.02 0.23 -0.51 4.01 3.71 3i1zC1 GLY 95 HA3 -0.05 0.10 0.77 -0.51 4.01 4.32 3i1zC1 VAL 96 H -0.05 0.17 0.12 -0.55 8.24 7.93 3i1zC1 VAL 96 HA -0.04 0.16 0.76 -0.75 4.13 4.26 3i1zC1 VAL 96 HB -0.04 0.09 -0.11 -0.04 2.12 2.02 3i1zC1 VAL 96 HG13 -0.05 -0.03 -0.38 -0.04 0.97 0.47 3i1zC1 VAL 96 HG23 -0.07 0.05 -0.31 -0.04 0.95 0.58 3i1zC1 PRO 97 HA -0.02 0.04 0.44 -0.51 4.44 4.38 3i1zC1 PRO 97 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.23 3i1zC1 PRO 97 HB3 -0.02 0.01 0.15 -0.04 2.02 2.12 3i1zC1 PRO 97 HG2 -0.02 0.08 0.21 -0.04 2.03 2.26 3i1zC1 PRO 97 HG3 -0.02 0.06 0.15 -0.04 2.03 2.18 3i1zC1 PRO 97 HD2 -0.03 0.14 0.23 -0.04 3.68 3.98 3i1zC1 PRO 97 HD3 -0.02 0.11 0.16 -0.04 3.65 3.85 3i1zC1 ALA 98 H -0.02 0.13 0.16 -0.55 8.40 8.12 3i1zC1 ALA 98 HA -0.02 0.28 0.93 -0.75 4.34 4.78 3i1zC1 ALA 98 HB3 -0.02 0.04 0.02 -0.04 1.41 1.40 3i1zC1 GLN 99 H -0.00 0.14 0.22 -0.55 8.47 8.27 3i1zC1 GLN 99 HA -0.00 0.04 0.60 -0.75 4.36 4.25 3i1zC1 GLN 99 HB2 0.01 0.04 0.19 -0.04 2.15 2.34 3i1zC1 GLN 99 HB3 0.00 -0.16 0.19 -0.04 2.02 2.02 3i1zC1 GLN 99 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 3i1zC1 GLN 99 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 3i1zC1 GLN 99 HE21 0.00 0.02 -0.11 -0.04 6.97 6.84 3i1zC1 GLN 99 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 3i1zC1 ILE 100 H 0.01 -0.08 0.02 -0.55 8.25 7.64 3i1zC1 ILE 100 HA 0.01 0.36 0.50 -0.75 4.18 4.30 3i1zC1 ILE 100 HB 0.01 0.49 0.60 -0.04 1.89 2.95 3i1zC1 ILE 100 HG12 0.01 -0.10 -0.13 -0.04 1.49 1.23 3i1zC1 ILE 100 HG13 0.02 0.05 0.05 -0.04 1.21 1.29 3i1zC1 ILE 100 HG23 0.01 -0.06 -0.14 -0.04 0.93 0.70 3i1zC1 ILE 100 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 3i1zC1 ASN 101 H 0.01 0.26 0.22 -0.55 8.53 8.47 3i1zC1 ASN 101 HA -0.01 0.21 0.89 -0.75 4.76 5.10 3i1zC1 ASN 101 HB2 -0.02 -0.10 0.01 -0.04 2.88 2.72 3i1zC1 ASN 101 HB3 -0.02 0.00 0.09 -0.04 2.79 2.83 3i1zC1 ASN 101 HD21 0.01 0.00 -0.08 -0.04 7.03 6.93 3i1zC1 ASN 101 HD22 0.00 -0.04 -0.06 -0.04 7.74 7.60 3i1zC1 ILE 102 H -0.03 0.15 0.05 -0.55 8.25 7.87 3i1zC1 ILE 102 HA -0.04 0.27 1.00 -0.75 4.18 4.66 3i1zC1 ILE 102 HB -0.02 -0.04 0.10 -0.04 1.89 1.89 3i1zC1 ILE 102 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 3i1zC1 ILE 102 HG13 -0.01 -0.09 -0.00 -0.04 1.21 1.07 3i1zC1 ILE 102 HG23 0.00 0.06 -0.14 -0.04 0.93 0.80 3i1zC1 ILE 102 HD13 -0.02 -0.03 0.07 -0.04 0.88 0.87 3i1zC1 ALA 103 H -0.19 0.02 -0.17 -0.55 8.40 7.52 3i1zC1 ALA 103 HA -0.13 -0.01 0.46 -0.75 4.34 3.90 3i1zC1 ALA 103 HB3 -0.54 0.00 0.01 -0.04 1.41 0.85 3i1zC1 GLU 104 H -0.06 0.06 0.27 -0.55 8.60 8.32 3i1zC1 GLU 104 HA -0.02 0.14 0.39 -0.75 4.29 4.04 3i1zC1 GLU 104 HB2 -0.02 0.03 0.16 -0.04 2.09 2.22 3i1zC1 GLU 104 HB3 -0.02 -0.05 0.09 -0.04 1.99 1.96 3i1zC1 GLU 104 HG2 -0.00 -0.03 -0.32 -0.04 2.34 1.95 3i1zC1 GLU 104 HG3 -0.00 0.01 0.07 -0.04 2.34 2.37 3i1zC1 VAL 105 H 0.01 0.29 0.02 -0.55 8.24 8.01 3i1zC1 VAL 105 HA 0.04 0.16 0.71 -0.75 4.13 4.30 3i1zC1 VAL 105 HB 0.02 -0.06 -0.09 -0.04 2.12 1.95 3i1zC1 VAL 105 HG13 0.02 -0.00 -0.46 -0.04 0.97 0.49 3i1zC1 VAL 105 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.70 3i1zC1 ARG 106 H 0.02 0.21 0.01 -0.55 8.46 8.15 3i1zC1 ARG 106 HA 0.01 0.01 0.53 -0.75 4.34 4.14 3i1zC1 ARG 106 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 3i1zC1 ARG 106 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 3i1zC1 ARG 106 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 3i1zC1 ARG 106 HG3 0.01 -0.01 0.03 -0.04 1.67 1.67 3i1zC1 ARG 106 HD2 0.02 0.02 0.08 -0.04 3.22 3.31 3i1zC1 ARG 106 HD3 0.02 -0.06 0.11 -0.04 3.22 3.26 3i1zC1 LYS 107 H 0.00 0.14 0.19 -0.55 8.42 8.20 3i1zC1 LYS 107 HA 0.00 0.04 0.45 -0.75 4.32 4.06 3i1zC1 LYS 107 HB2 0.00 0.19 0.16 -0.04 1.87 2.18 3i1zC1 LYS 107 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 3i1zC1 LYS 107 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 3i1zC1 LYS 107 HG3 0.00 -0.14 -0.29 -0.04 1.46 0.99 3i1zC1 LYS 107 HD2 -0.00 0.08 -0.01 -0.04 1.69 1.72 3i1zC1 LYS 107 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 3i1zC1 LYS 107 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 3i1zC1 LYS 107 HE3 0.00 -0.08 -0.12 -0.04 2.99 2.75 3i1zC1 PRO 108 HA 0.00 0.06 0.31 -0.51 4.44 4.31 3i1zC1 PRO 108 HB2 -0.00 0.05 -0.06 -0.04 2.28 2.23 3i1zC1 PRO 108 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 3i1zC1 PRO 108 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 3i1zC1 PRO 108 HG3 0.00 0.09 0.08 -0.04 2.03 2.16 3i1zC1 PRO 108 HD2 0.00 0.09 0.26 -0.04 3.68 3.99 3i1zC1 PRO 108 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 3i1zC1 GLU 109 H 0.00 0.12 -0.22 -0.55 8.60 7.96 3i1zC1 GLU 109 HA 0.00 0.08 0.31 -0.75 4.29 3.93 3i1zC1 GLU 109 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 3i1zC1 GLU 109 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 3i1zC1 GLU 109 HG2 -0.00 0.31 0.02 -0.04 2.34 2.62 3i1zC1 GLU 109 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.20 3i1zC1 LEU 110 H 0.00 0.22 -0.27 -0.55 8.37 7.78 3i1zC1 LEU 110 HA 0.02 0.13 0.46 -0.75 4.35 4.21 3i1zC1 LEU 110 HB2 0.00 0.12 0.04 -0.04 1.64 1.76 3i1zC1 LEU 110 HB3 0.01 -0.06 0.11 -0.04 1.64 1.66 3i1zC1 LEU 110 HG -0.00 -0.05 0.06 -0.04 1.64 1.60 3i1zC1 LEU 110 HD13 0.01 0.03 -0.13 -0.04 0.93 0.80 3i1zC1 LEU 110 HD23 0.00 0.06 0.02 -0.04 0.89 0.93 3i1zC1 ASP 111 H -0.00 0.35 -0.74 -0.55 8.40 7.45 3i1zC1 ASP 111 HA -0.01 0.14 0.85 -0.75 4.63 4.85 3i1zC1 ASP 111 HB2 0.00 0.07 -0.08 -0.04 2.71 2.66 3i1zC1 ASP 111 HB3 -0.01 0.16 0.10 -0.04 2.70 2.92 3i1zC1 ALA 112 H -0.03 0.22 0.01 -0.55 8.40 8.05 3i1zC1 ALA 112 HA -0.05 0.08 0.08 -0.75 4.34 3.69 3i1zC1 ALA 112 HB3 -0.13 0.02 -0.25 -0.04 1.41 1.02 3i1zC1 LYS 113 H -0.09 0.14 -0.15 -0.55 8.42 7.77 3i1zC1 LYS 113 HA -0.11 -0.02 0.24 -0.75 4.32 3.67 3i1zC1 LYS 113 HB2 -0.09 0.02 0.17 -0.04 1.87 1.93 3i1zC1 LYS 113 HB3 -0.06 -0.02 0.15 -0.04 1.79 1.83 3i1zC1 LYS 113 HG2 -0.05 0.07 -0.04 -0.04 1.46 1.40 3i1zC1 LYS 113 HG3 -0.05 0.05 -0.15 -0.04 1.46 1.28 3i1zC1 LYS 113 HD2 -0.09 -0.11 0.05 -0.04 1.69 1.49 3i1zC1 LYS 113 HD3 -0.10 -0.05 0.07 -0.04 1.68 1.56 3i1zC1 LYS 113 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 3i1zC1 LYS 113 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 3i1zC1 LEU 114 H -0.04 0.12 -0.23 -0.55 8.37 7.67 3i1zC1 LEU 114 HA -0.02 0.06 0.34 -0.75 4.35 3.97 3i1zC1 LEU 114 HB2 -0.01 0.19 0.13 -0.04 1.64 1.91 3i1zC1 LEU 114 HB3 -0.01 -0.00 -0.08 -0.04 1.64 1.50 3i1zC1 LEU 114 HG -0.01 -0.07 -0.10 -0.04 1.64 1.42 3i1zC1 LEU 114 HD13 0.00 -0.03 0.00 -0.04 0.93 0.86 3i1zC1 LEU 114 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.75 3i1zC1 VAL 115 H -0.03 0.49 -0.19 -0.55 8.24 7.96 3i1zC1 VAL 115 HA -0.01 0.01 0.33 -0.75 4.13 3.70 3i1zC1 VAL 115 HB -0.02 0.00 0.02 -0.04 2.12 2.07 3i1zC1 VAL 115 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 3i1zC1 VAL 115 HG23 -0.01 0.09 -0.09 -0.04 0.95 0.90 3i1zC1 ALA 116 H -0.06 0.61 -0.12 -0.55 8.40 8.28 3i1zC1 ALA 116 HA -0.03 -0.04 0.32 -0.75 4.34 3.83 3i1zC1 ALA 116 HB3 -0.10 0.01 -0.11 -0.04 1.41 1.17 3i1zC1 ASP 117 H -0.04 0.73 -0.00 -0.55 8.40 8.54 3i1zC1 ASP 117 HA -0.02 -0.04 0.36 -0.75 4.63 4.19 3i1zC1 ASP 117 HB2 -0.02 0.14 0.14 -0.04 2.71 2.92 3i1zC1 ASP 117 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.59 3i1zC1 SER 118 H -0.02 0.74 -0.36 -0.55 8.46 8.28 3i1zC1 SER 118 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 3i1zC1 SER 118 HB2 -0.01 0.10 0.07 -0.04 3.95 4.07 3i1zC1 SER 118 HB3 -0.01 0.14 0.21 -0.04 3.93 4.24 3i1zC1 ILE 119 H -0.00 0.89 0.09 -0.55 8.25 8.68 3i1zC1 ILE 119 HA 0.02 -0.01 0.31 -0.75 4.18 3.75 3i1zC1 ILE 119 HB 0.01 0.09 0.06 -0.04 1.89 2.01 3i1zC1 ILE 119 HG12 0.06 -0.09 -0.04 -0.04 1.49 1.38 3i1zC1 ILE 119 HG13 0.03 0.03 -0.13 -0.04 1.21 1.10 3i1zC1 ILE 119 HG23 0.02 0.02 -0.10 -0.04 0.93 0.82 3i1zC1 ILE 119 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 3i1zC1 THR 120 H 0.00 0.69 -0.31 -0.55 8.28 8.11 3i1zC1 THR 120 HA 0.01 0.01 0.70 -0.75 4.39 4.36 3i1zC1 THR 120 HB -0.00 0.14 0.09 -0.04 4.32 4.51 3i1zC1 THR 120 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 3i1zC1 SER 121 H 0.00 0.83 0.07 -0.55 8.46 8.82 3i1zC1 SER 121 HA 0.00 -0.04 0.45 -0.75 4.49 4.15 3i1zC1 SER 121 HB2 0.00 0.14 0.13 -0.04 3.95 4.18 3i1zC1 SER 121 HB3 -0.00 -0.08 0.10 -0.04 3.93 3.91 3i1zC1 GLN 122 H 0.01 0.15 -0.85 -0.55 8.47 7.24 3i1zC1 GLN 122 HA 0.02 0.07 0.51 -0.75 4.36 4.20 3i1zC1 GLN 122 HB2 0.03 0.21 0.08 -0.04 2.15 2.42 3i1zC1 GLN 122 HB3 0.03 -0.13 -0.10 -0.04 2.02 1.78 3i1zC1 GLN 122 HG2 0.01 0.26 -0.12 -0.04 2.40 2.51 3i1zC1 GLN 122 HG3 0.01 -0.05 -0.16 -0.04 2.39 2.15 3i1zC1 GLN 122 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.81 3i1zC1 GLN 122 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.66 3i1zC1 LEU 123 H 0.03 0.37 -0.13 -0.55 8.37 8.10 3i1zC1 LEU 123 HA 0.07 -0.02 0.50 -0.75 4.35 4.14 3i1zC1 LEU 123 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 3i1zC1 LEU 123 HB3 0.04 -0.10 0.03 -0.04 1.64 1.57 3i1zC1 LEU 123 HG 0.05 0.50 0.23 -0.04 1.64 2.37 3i1zC1 LEU 123 HD13 0.04 -0.03 0.01 -0.04 0.93 0.90 3i1zC1 LEU 123 HD23 0.13 -0.05 -0.09 -0.04 0.89 0.85 3i1zC1 GLU 124 H 0.01 0.80 0.04 -0.55 8.60 8.90 3i1zC1 GLU 124 HA -0.00 0.03 0.34 -0.75 4.29 3.91 3i1zC1 GLU 124 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 3i1zC1 GLU 124 HB3 0.00 0.00 -0.03 -0.04 1.99 1.93 3i1zC1 GLU 124 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 3i1zC1 GLU 124 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.19 3i1zC1 ARG 125 H 0.02 0.31 -0.52 -0.55 8.46 7.71 3i1zC1 ARG 125 HA 0.01 0.00 0.28 -0.75 4.34 3.88 3i1zC1 ARG 125 HB2 0.02 0.13 0.00 -0.04 1.90 2.00 3i1zC1 ARG 125 HB3 0.01 -0.06 0.02 -0.04 1.80 1.73 3i1zC1 ARG 125 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 3i1zC1 ARG 125 HG3 0.01 0.23 0.09 -0.04 1.67 1.95 3i1zC1 ARG 125 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 3i1zC1 ARG 125 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 3i1zC1 ARG 126 H 0.04 0.49 -0.84 -0.55 8.46 7.59 3i1zC1 ARG 126 HA 0.07 0.00 0.37 -0.75 4.34 4.03 3i1zC1 ARG 126 HB2 0.05 0.02 -0.14 -0.04 1.90 1.79 3i1zC1 ARG 126 HB3 0.04 0.25 0.32 -0.04 1.80 2.36 3i1zC1 ARG 126 HG2 0.05 -0.04 0.07 -0.04 1.67 1.70 3i1zC1 ARG 126 HG3 0.06 -0.06 0.02 -0.04 1.67 1.64 3i1zC1 ARG 126 HD2 0.12 0.00 0.03 -0.04 3.22 3.33 3i1zC1 ARG 126 HD3 0.10 -0.00 0.03 -0.04 3.22 3.31 3i1zC1 VAL 127 H 0.06 0.22 0.15 -0.55 8.24 8.12 3i1zC1 VAL 127 HA 0.03 0.21 0.83 -0.75 4.13 4.45 3i1zC1 VAL 127 HB 0.02 -0.15 0.10 -0.04 2.12 2.04 3i1zC1 VAL 127 HG13 0.02 0.06 -0.29 -0.04 0.97 0.72 3i1zC1 VAL 127 HG23 0.04 0.06 -0.37 -0.04 0.95 0.64 3i1zC1 MET 128 H 0.01 0.16 0.11 -0.55 8.47 8.20 3i1zC1 MET 128 HA 0.02 0.07 0.41 -0.75 4.52 4.26 3i1zC1 MET 128 HB2 -0.03 0.13 0.17 -0.04 2.15 2.37 3i1zC1 MET 128 HB3 -0.06 -0.12 0.17 -0.04 2.03 1.98 3i1zC1 MET 128 HG2 -0.09 0.08 0.05 -0.04 2.63 2.63 3i1zC1 MET 128 HG3 -0.20 -0.25 0.00 -0.04 2.56 2.07 3i1zC1 MET 128 HE3 -0.01 0.03 0.01 -0.04 2.10 2.09 3i1zC1 PHE 129 H 0.14 0.16 0.23 -0.55 8.34 8.32 3i1zC1 PHE 129 HA 0.03 0.17 0.30 -0.75 4.62 4.36 3i1zC1 PHE 129 HB2 0.06 0.06 0.06 -0.04 3.15 3.29 3i1zC1 PHE 129 HB3 0.06 0.05 0.16 -0.04 3.06 3.28 3i1zC1 PHE 129 HD2 0.07 0.04 -0.17 -0.04 7.28 7.18 3i1zC1 PHE 129 HE2 0.09 0.07 -0.11 -0.04 7.38 7.39 3i1zC1 PHE 129 HZ 0.09 0.02 -0.04 -0.04 7.32 7.35 3i1zC1 ARG 130 H -0.94 0.05 -0.11 -0.55 8.46 6.91 3i1zC1 ARG 130 HA -0.22 0.13 0.46 -0.75 4.34 3.96 3i1zC1 ARG 130 HB2 -0.34 -0.08 0.10 -0.04 1.90 1.54 3i1zC1 ARG 130 HB3 -0.17 0.06 -0.02 -0.04 1.80 1.63 3i1zC1 ARG 130 HG2 -0.16 0.06 0.02 -0.04 1.67 1.55 3i1zC1 ARG 130 HG3 -0.48 0.03 0.03 -0.04 1.67 1.21 3i1zC1 ARG 130 HD2 -0.74 0.03 -0.00 -0.04 3.22 2.47 3i1zC1 ARG 130 HD3 -1.12 -0.14 0.06 -0.04 3.22 1.98 3i1zC1 ARG 131 H -0.16 0.04 -0.21 -0.55 8.46 7.58 3i1zC1 ARG 131 HA -0.12 0.03 0.26 -0.75 4.34 3.75 3i1zC1 ARG 131 HB2 -0.06 0.07 0.13 -0.04 1.90 1.99 3i1zC1 ARG 131 HB3 -0.06 0.05 -0.01 -0.04 1.80 1.74 3i1zC1 ARG 131 HG2 -0.08 0.01 0.03 -0.04 1.67 1.59 3i1zC1 ARG 131 HG3 -0.09 -0.08 0.07 -0.04 1.67 1.53 3i1zC1 ARG 131 HD2 -0.04 0.02 0.03 -0.04 3.22 3.18 3i1zC1 ARG 131 HD3 -0.04 0.02 0.04 -0.04 3.22 3.20 3i1zC1 ALA 132 H -0.03 0.48 -0.11 -0.55 8.40 8.19 3i1zC1 ALA 132 HA -0.03 -0.00 0.26 -0.75 4.34 3.81 3i1zC1 ALA 132 HB3 0.02 0.02 -0.03 -0.04 1.41 1.38 3i1zC1 MET 133 H -0.03 0.32 -0.66 -0.55 8.47 7.54 3i1zC1 MET 133 HA 0.00 0.02 0.56 -0.75 4.52 4.35 3i1zC1 MET 133 HB2 -0.04 0.31 0.30 -0.04 2.15 2.68 3i1zC1 MET 133 HB3 -0.10 -0.05 -0.02 -0.04 2.03 1.82 3i1zC1 MET 133 HG2 0.12 -0.09 -0.03 -0.04 2.63 2.58 3i1zC1 MET 133 HG3 0.22 0.15 0.03 -0.04 2.56 2.91 3i1zC1 MET 133 HE3 0.34 -0.01 -0.05 -0.04 2.10 2.34 3i1zC1 LYS 134 H -0.37 0.45 0.12 -0.55 8.42 8.06 3i1zC1 LYS 134 HA -0.49 0.01 0.40 -0.75 4.32 3.48 3i1zC1 LYS 134 HB2 -0.55 0.02 0.11 -0.04 1.87 1.41 3i1zC1 LYS 134 HB3 -0.23 -0.02 0.13 -0.04 1.79 1.63 3i1zC1 LYS 134 HG2 -0.17 -0.00 -0.13 -0.04 1.46 1.11 3i1zC1 LYS 134 HG3 -0.40 0.01 -0.00 -0.04 1.46 1.02 3i1zC1 LYS 134 HD2 -0.13 -0.02 -0.02 -0.04 1.69 1.48 3i1zC1 LYS 134 HD3 -0.10 -0.02 -0.04 -0.04 1.68 1.48 3i1zC1 LYS 134 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 3i1zC1 LYS 134 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 3i1zC1 ARG 135 H -0.13 0.75 -0.00 -0.55 8.46 8.53 3i1zC1 ARG 135 HA -0.06 -0.06 0.28 -0.75 4.34 3.74 3i1zC1 ARG 135 HB2 -0.05 0.01 -0.03 -0.04 1.90 1.79 3i1zC1 ARG 135 HB3 -0.04 -0.00 -0.12 -0.04 1.80 1.60 3i1zC1 ARG 135 HG2 -0.06 0.04 -0.11 -0.04 1.67 1.49 3i1zC1 ARG 135 HG3 -0.04 -0.04 -0.16 -0.04 1.67 1.39 3i1zC1 ARG 135 HD2 -0.03 0.01 -0.03 -0.04 3.22 3.13 3i1zC1 ARG 135 HD3 -0.05 -0.03 0.00 -0.04 3.22 3.10 3i1zC1 ALA 136 H -0.05 0.38 -0.56 -0.55 8.40 7.62 3i1zC1 ALA 136 HA -0.02 -0.05 0.37 -0.75 4.34 3.89 3i1zC1 ALA 136 HB3 -0.01 0.07 0.14 -0.04 1.41 1.57 3i1zC1 VAL 137 H -0.06 0.48 0.04 -0.55 8.24 8.16 3i1zC1 VAL 137 HA 0.01 -0.03 0.25 -0.75 4.13 3.61 3i1zC1 VAL 137 HB -0.07 0.06 0.04 -0.04 2.12 2.11 3i1zC1 VAL 137 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 3i1zC1 VAL 137 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 3i1zC1 GLN 138 H -0.05 0.53 -0.57 -0.55 8.47 7.84 3i1zC1 GLN 138 HA -0.02 0.02 0.37 -0.75 4.36 3.98 3i1zC1 GLN 138 HB2 -0.04 0.19 0.14 -0.04 2.15 2.40 3i1zC1 GLN 138 HB3 -0.02 -0.06 -0.04 -0.04 2.02 1.86 3i1zC1 GLN 138 HG2 -0.03 -0.03 -0.08 -0.04 2.40 2.21 3i1zC1 GLN 138 HG3 -0.07 0.09 -0.23 -0.04 2.39 2.13 3i1zC1 GLN 138 HE21 -0.05 -0.04 -0.08 -0.04 6.97 6.76 3i1zC1 GLN 138 HE22 -0.05 0.00 -0.10 -0.04 7.69 7.50 3i1zC1 ASN 139 H -0.02 0.52 0.08 -0.55 8.53 8.57 3i1zC1 ASN 139 HA -0.01 0.04 0.43 -0.75 4.76 4.47 3i1zC1 ASN 139 HB2 -0.01 -0.05 0.16 -0.04 2.88 2.95 3i1zC1 ASN 139 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.80 3i1zC1 ASN 139 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 3i1zC1 ASN 139 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.64 3i1zC1 ALA 140 H 0.00 0.22 -0.97 -0.55 8.40 7.11 3i1zC1 ALA 140 HA 0.01 0.08 0.79 -0.75 4.34 4.47 3i1zC1 ALA 140 HB3 0.02 0.02 -0.09 -0.04 1.41 1.31 3i1zC1 MET 141 H 0.01 0.42 0.04 -0.55 8.47 8.40 3i1zC1 MET 141 HA 0.02 0.20 0.44 -0.75 4.52 4.43 3i1zC1 MET 141 HB2 0.01 0.04 0.08 -0.04 2.15 2.25 3i1zC1 MET 141 HB3 0.02 -0.01 0.04 -0.04 2.03 2.04 3i1zC1 MET 141 HG2 0.03 0.00 0.07 -0.04 2.63 2.69 3i1zC1 MET 141 HG3 0.03 -0.06 -0.01 -0.04 2.56 2.48 3i1zC1 MET 141 HE3 0.04 0.00 -0.09 -0.04 2.10 2.01 3i1zC1 ARG 142 H 0.00 0.17 -0.35 -0.55 8.46 7.74 3i1zC1 ARG 142 HA 0.00 -0.01 0.32 -0.75 4.34 3.89 3i1zC1 ARG 142 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 3i1zC1 ARG 142 HB3 -0.00 0.05 -0.13 -0.04 1.80 1.68 3i1zC1 ARG 142 HG2 -0.00 -0.04 -0.04 -0.04 1.67 1.55 3i1zC1 ARG 142 HG3 -0.00 -0.01 -0.15 -0.04 1.67 1.47 3i1zC1 ARG 142 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 3i1zC1 ARG 142 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 3i1zC1 LEU 143 H 0.00 0.20 -0.48 -0.55 8.37 7.54 3i1zC1 LEU 143 HA -0.00 0.14 0.89 -0.75 4.35 4.63 3i1zC1 LEU 143 HB2 -0.00 -0.04 0.10 -0.04 1.64 1.66 3i1zC1 LEU 143 HB3 -0.00 -0.03 -0.00 -0.04 1.64 1.57 3i1zC1 LEU 143 HG 0.00 -0.10 0.04 -0.04 1.64 1.55 3i1zC1 LEU 143 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 3i1zC1 LEU 143 HD23 0.00 0.03 0.03 -0.04 0.89 0.91 3i1zC1 GLY 144 H -0.00 0.30 -0.08 -0.55 8.43 8.10 3i1zC1 GLY 144 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 3i1zC1 GLY 144 HA3 -0.01 -0.02 0.66 -0.51 4.01 4.13 3i1zC1 ALA 145 H -0.02 0.01 0.17 -0.55 8.40 8.01 3i1zC1 ALA 145 HA -0.03 0.07 0.55 -0.75 4.34 4.17 3i1zC1 ALA 145 HB3 0.03 0.04 -0.06 -0.04 1.41 1.38 3i1zC1 LYS 146 H -0.05 0.79 0.38 -0.55 8.42 8.99 3i1zC1 LYS 146 HA 0.05 0.20 0.91 -0.75 4.32 4.72 3i1zC1 LYS 146 HB2 -0.30 -0.00 -0.11 -0.04 1.87 1.42 3i1zC1 LYS 146 HB3 0.15 -0.07 0.12 -0.04 1.79 1.94 3i1zC1 LYS 146 HG2 -0.18 0.09 -0.07 -0.04 1.46 1.26 3i1zC1 LYS 146 HG3 -0.12 -0.08 -0.03 -0.04 1.46 1.19 3i1zC1 LYS 146 HD2 0.02 -0.06 0.02 -0.04 1.69 1.63 3i1zC1 LYS 146 HD3 -0.01 0.32 -0.38 -0.04 1.68 1.57 3i1zC1 LYS 146 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.81 3i1zC1 LYS 146 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.83 3i1zC1 GLY 147 H 0.14 0.24 0.17 -0.55 8.43 8.43 3i1zC1 GLY 147 HA2 0.12 0.13 0.58 -0.51 4.01 4.33 3i1zC1 GLY 147 HA3 0.21 0.14 0.57 -0.51 4.01 4.43 3i1zC1 ILE 148 H 0.11 0.28 0.29 -0.55 8.25 8.39 3i1zC1 ILE 148 HA 0.22 0.30 0.58 -0.75 4.18 4.53 3i1zC1 ILE 148 HB 0.13 0.08 0.38 -0.04 1.89 2.44 3i1zC1 ILE 148 HG12 0.15 -0.07 -0.22 -0.04 1.49 1.30 3i1zC1 ILE 148 HG13 0.17 0.03 0.10 -0.04 1.21 1.46 3i1zC1 ILE 148 HG23 0.08 -0.04 -0.24 -0.04 0.93 0.69 3i1zC1 ILE 148 HD13 0.07 -0.01 -0.10 -0.04 0.88 0.80 3i1zC1 LYS 149 H 0.35 0.34 0.35 -0.55 8.42 8.91 3i1zC1 LYS 149 HA 0.14 0.26 0.51 -0.75 4.32 4.47 3i1zC1 LYS 149 HB2 0.13 -0.02 -0.02 -0.04 1.87 1.92 3i1zC1 LYS 149 HB3 0.05 -0.00 0.09 -0.04 1.79 1.89 3i1zC1 LYS 149 HG2 -0.13 -0.03 -0.07 -0.04 1.46 1.19 3i1zC1 LYS 149 HG3 0.44 -0.03 0.13 -0.04 1.46 1.96 3i1zC1 LYS 149 HD2 -1.70 -0.00 -0.08 -0.04 1.69 -0.13 3i1zC1 LYS 149 HD3 -0.65 0.05 -0.16 -0.04 1.68 0.88 3i1zC1 LYS 149 HE2 -0.12 0.01 -0.06 -0.04 2.99 2.78 3i1zC1 LYS 149 HE3 0.07 -0.03 -0.04 -0.04 2.99 2.95 3i1zC1 VAL 150 H 0.19 0.44 0.21 -0.55 8.24 8.53 3i1zC1 VAL 150 HA 0.32 0.24 1.04 -0.75 4.13 4.97 3i1zC1 VAL 150 HB 0.14 -0.02 0.03 -0.04 2.12 2.23 3i1zC1 VAL 150 HG13 0.10 0.02 -0.07 -0.04 0.97 0.98 3i1zC1 VAL 150 HG23 0.13 0.02 -0.13 -0.04 0.95 0.94 3i1zC1 GLU 151 H 0.26 0.16 0.10 -0.55 8.60 8.57 3i1zC1 GLU 151 HA 0.32 0.22 0.93 -0.75 4.29 5.01 3i1zC1 GLU 151 HB2 0.43 -0.02 -0.20 -0.04 2.09 2.26 3i1zC1 GLU 151 HB3 0.55 0.05 0.03 -0.04 1.99 2.57 3i1zC1 GLU 151 HG2 0.22 -0.04 -0.21 -0.04 2.34 2.27 3i1zC1 GLU 151 HG3 0.23 0.13 -0.29 -0.04 2.34 2.37 3i1zC1 VAL 152 H 0.19 0.20 0.18 -0.55 8.24 8.26 3i1zC1 VAL 152 HA 0.07 0.33 0.88 -0.75 4.13 4.66 3i1zC1 VAL 152 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 3i1zC1 VAL 152 HG13 0.10 -0.01 -0.05 -0.04 0.97 0.97 3i1zC1 VAL 152 HG23 0.06 -0.02 -0.04 -0.04 0.95 0.91 3i1zC1 SER 153 H -0.00 0.35 0.31 -0.55 8.46 8.57 3i1zC1 SER 153 HA -0.03 -0.03 0.47 -0.75 4.49 4.15 3i1zC1 SER 153 HB2 -0.00 0.03 0.15 -0.04 3.95 4.09 3i1zC1 SER 153 HB3 0.03 0.07 -0.03 -0.04 3.93 3.96 3i1zC1 GLY 154 H -0.03 0.55 0.07 -0.55 8.43 8.47 3i1zC1 GLY 154 HA2 -0.02 -0.03 0.44 -0.51 4.01 3.89 3i1zC1 GLY 154 HA3 -0.02 0.17 0.50 -0.51 4.01 4.16 3i1zC1 ARG 155 H -0.01 0.06 0.18 -0.55 8.46 8.14 3i1zC1 ARG 155 HA -0.00 0.07 0.39 -0.75 4.34 4.04 3i1zC1 ARG 155 HB2 0.09 0.01 -0.34 -0.04 1.90 1.63 3i1zC1 ARG 155 HB3 0.23 -0.02 0.15 -0.04 1.80 2.12 3i1zC1 ARG 155 HG2 0.01 0.18 0.05 -0.04 1.67 1.87 3i1zC1 ARG 155 HG3 0.04 0.02 -0.03 -0.04 1.67 1.65 3i1zC1 ARG 155 HD2 0.23 0.03 -0.13 -0.04 3.22 3.31 3i1zC1 ARG 155 HD3 0.04 -0.08 -0.13 -0.04 3.22 3.01 3i1zC1 LEU 156 H -0.10 -0.04 -0.24 -0.55 8.37 7.45 3i1zC1 LEU 156 HA -0.23 0.14 0.43 -0.75 4.35 3.93 3i1zC1 LEU 156 HB2 -0.32 -0.05 0.07 -0.04 1.64 1.30 3i1zC1 LEU 156 HB3 -1.58 0.02 -0.03 -0.04 1.64 0.01 3i1zC1 LEU 156 HG -0.49 0.12 -0.21 -0.04 1.64 1.02 3i1zC1 LEU 156 HD13 -0.12 -0.03 -0.38 -0.04 0.93 0.36 3i1zC1 LEU 156 HD23 -0.47 0.02 -0.08 -0.04 0.89 0.32 3i1zC1 GLY 157 H 0.08 0.17 0.18 -0.55 8.43 8.32 3i1zC1 GLY 157 HA2 0.17 0.02 0.38 -0.51 4.01 4.07 3i1zC1 GLY 157 HA3 0.15 0.04 0.41 -0.51 4.01 4.11 3i1zC1 GLY 158 H -0.03 0.05 -1.66 -0.55 8.43 6.25 3i1zC1 GLY 158 HA2 -0.29 0.02 0.18 -0.51 4.01 3.41 3i1zC1 GLY 158 HA3 -0.57 0.16 0.68 -0.51 4.01 3.77 3i1zC1 ALA 159 H -0.04 0.01 0.03 -0.55 8.40 7.85 3i1zC1 ALA 159 HA -0.04 0.26 0.98 -0.75 4.34 4.78 3i1zC1 ALA 159 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 3i1zC1 GLU 160 H -0.02 0.21 0.14 -0.55 8.60 8.39 3i1zC1 GLU 160 HA -0.01 0.10 0.34 -0.75 4.29 3.97 3i1zC1 GLU 160 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 3i1zC1 GLU 160 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 3i1zC1 GLU 160 HG2 -0.02 0.02 0.01 -0.04 2.34 2.32 3i1zC1 GLU 160 HG3 -0.02 0.01 0.07 -0.04 2.34 2.37 3i1zC1 ILE 161 H -0.01 -0.04 -1.05 -0.55 8.25 6.61 3i1zC1 ILE 161 HA -0.01 0.17 0.76 -0.75 4.18 4.36 3i1zC1 ILE 161 HB -0.00 0.05 -0.00 -0.04 1.89 1.89 3i1zC1 ILE 161 HG12 0.00 0.03 -0.04 -0.04 1.49 1.45 3i1zC1 ILE 161 HG13 0.00 -0.09 0.10 -0.04 1.21 1.18 3i1zC1 ILE 161 HG23 -0.00 0.02 -0.22 -0.04 0.93 0.68 3i1zC1 ILE 161 HD13 0.00 -0.00 -0.26 -0.04 0.88 0.58 3i1zC1 ALA 162 H -0.01 0.25 0.11 -0.55 8.40 8.20 3i1zC1 ALA 162 HA -0.01 -0.12 0.78 -0.75 4.34 4.23 3i1zC1 ALA 162 HB3 -0.01 0.06 0.26 -0.04 1.41 1.68 3i1zC1 ARG 163 H -0.02 0.10 0.25 -0.55 8.46 8.23 3i1zC1 ARG 163 HA -0.01 0.16 0.35 -0.75 4.34 4.08 3i1zC1 ARG 163 HB2 -0.01 -0.05 0.12 -0.04 1.90 1.91 3i1zC1 ARG 163 HB3 0.03 -0.08 0.17 -0.04 1.80 1.88 3i1zC1 ARG 163 HG2 0.02 0.05 -0.01 -0.04 1.67 1.68 3i1zC1 ARG 163 HG3 0.01 0.07 0.04 -0.04 1.67 1.74 3i1zC1 ARG 163 HD2 0.09 -0.02 0.03 -0.04 3.22 3.27 3i1zC1 ARG 163 HD3 0.05 0.04 0.00 -0.04 3.22 3.27 3i1zC1 THR 164 H 0.01 0.13 0.05 -0.55 8.28 7.92 3i1zC1 THR 164 HA 0.01 0.15 0.75 -0.75 4.39 4.54 3i1zC1 THR 164 HB -0.04 0.05 0.15 -0.04 4.32 4.45 3i1zC1 THR 164 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 3i1zC1 GLU 165 H 0.09 0.03 0.03 -0.55 8.60 8.20 3i1zC1 GLU 165 HA 0.45 0.00 0.53 -0.75 4.29 4.52 3i1zC1 GLU 165 HB2 0.27 -0.12 0.14 -0.04 2.09 2.34 3i1zC1 GLU 165 HB3 0.47 0.08 0.04 -0.04 1.99 2.54 3i1zC1 GLU 165 HG2 0.41 -0.01 0.03 -0.04 2.34 2.73 3i1zC1 GLU 165 HG3 0.44 0.07 0.08 -0.04 2.34 2.89 3i1zC1 TRP 166 H 1.59 0.00 0.26 -0.55 7.97 9.27 3i1zC1 TRP 166 HA 0.15 0.24 1.08 -0.75 4.62 5.33 3i1zC1 TRP 166 HB2 0.07 0.06 0.17 -0.04 3.23 3.49 3i1zC1 TRP 166 HB3 0.04 0.04 0.09 -0.04 3.23 3.36 3i1zC1 TRP 166 HD1 -0.08 0.02 -0.00 -0.04 7.22 7.12 3i1zC1 TRP 166 HE1 -0.07 -0.00 0.01 -0.04 10.20 10.10 3i1zC1 TRP 166 HE3 0.03 0.00 0.29 -0.04 7.59 7.87 3i1zC1 TRP 166 HZ2 -0.07 0.01 0.00 -0.04 7.44 7.34 3i1zC1 TRP 166 HZ3 -0.03 -0.04 0.03 -0.04 7.13 7.05 3i1zC1 TRP 166 HH2 -0.07 0.00 0.01 -0.04 7.19 7.09 3i1zC1 TYR 167 H -0.12 0.16 0.09 -0.55 8.29 7.87 3i1zC1 TYR 167 HA -0.82 -0.00 0.49 -0.75 4.56 3.47 3i1zC1 TYR 167 HB2 -0.08 0.09 -0.51 -0.04 3.06 2.52 3i1zC1 TYR 167 HB3 -0.10 -0.06 0.07 -0.04 2.98 2.85 3i1zC1 TYR 167 HD2 -0.12 0.09 -0.04 -0.04 7.15 7.04 3i1zC1 TYR 167 HE2 -0.10 -0.02 0.01 -0.04 6.85 6.70 3i1zC1 ARG 168 H -0.61 0.11 0.19 -0.55 8.46 7.61 3i1zC1 ARG 168 HA -0.01 0.31 1.03 -0.75 4.34 4.92 3i1zC1 ARG 168 HB2 -0.07 -0.07 0.10 -0.04 1.90 1.82 3i1zC1 ARG 168 HB3 -0.10 -0.01 0.07 -0.04 1.80 1.71 3i1zC1 ARG 168 HG2 0.02 0.38 0.24 -0.04 1.67 2.27 3i1zC1 ARG 168 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 3i1zC1 ARG 168 HD2 -0.01 0.05 -0.22 -0.04 3.22 3.00 3i1zC1 ARG 168 HD3 0.01 -0.09 -0.17 -0.04 3.22 2.93 3i1zC1 GLU 169 H 0.03 0.44 0.29 -0.55 8.60 8.81 3i1zC1 GLU 169 HA 0.00 0.00 0.41 -0.75 4.29 3.95 3i1zC1 GLU 169 HB2 0.03 0.07 0.17 -0.04 2.09 2.32 3i1zC1 GLU 169 HB3 0.04 -0.02 -0.24 -0.04 1.99 1.73 3i1zC1 GLU 169 HG2 0.04 -0.01 -0.29 -0.04 2.34 2.04 3i1zC1 GLU 169 HG3 0.03 -0.02 -0.14 -0.04 2.34 2.16 3i1zC1 GLY 170 H 0.02 0.17 0.09 -0.55 8.43 8.17 3i1zC1 GLY 170 HA2 0.05 0.06 0.35 -0.51 4.01 3.96 3i1zC1 GLY 170 HA3 0.07 0.15 0.82 -0.51 4.01 4.55 3i1zC1 ARG 171 H 0.10 0.03 0.21 -0.55 8.46 8.24 3i1zC1 ARG 171 HA 0.00 -0.07 0.45 -0.75 4.34 3.97 3i1zC1 ARG 171 HB2 0.04 0.11 0.19 -0.04 1.90 2.20 3i1zC1 ARG 171 HB3 0.14 0.29 -0.06 -0.04 1.80 2.14 3i1zC1 ARG 171 HG2 -0.19 -0.03 -0.43 -0.04 1.67 0.98 3i1zC1 ARG 171 HG3 -0.06 -0.08 -0.07 -0.04 1.67 1.42 3i1zC1 ARG 171 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.23 3i1zC1 ARG 171 HD3 0.29 0.08 -0.03 -0.04 3.22 3.52 3i1zC1 VAL 172 H -0.06 0.14 -0.02 -0.55 8.24 7.75 3i1zC1 VAL 172 HA -0.25 0.32 0.89 -0.75 4.13 4.35 3i1zC1 VAL 172 HB -0.06 -0.03 0.11 -0.04 2.12 2.10 3i1zC1 VAL 172 HG13 0.06 0.00 -0.20 -0.04 0.97 0.79 3i1zC1 VAL 172 HG23 0.09 -0.00 -0.36 -0.04 0.95 0.64 3i1zC1 PRO 173 HA -0.09 0.06 0.55 -0.51 4.44 4.45 3i1zC1 PRO 173 HB2 -0.11 -0.07 0.14 -0.04 2.28 2.21 3i1zC1 PRO 173 HB3 -0.15 0.03 0.04 -0.04 2.02 1.90 3i1zC1 PRO 173 HG2 -0.42 0.12 0.04 -0.04 2.03 1.72 3i1zC1 PRO 173 HG3 -0.42 0.06 -0.00 -0.04 2.03 1.63 3i1zC1 PRO 173 HD2 -1.12 0.21 -0.03 -0.04 3.68 2.71 3i1zC1 PRO 173 HD3 -0.46 0.10 -0.27 -0.04 3.65 2.97 3i1zC1 LEU 174 H -0.05 0.36 0.04 -0.55 8.37 8.17 3i1zC1 LEU 174 HA -0.00 0.12 0.20 -0.75 4.35 3.91 3i1zC1 LEU 174 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 3i1zC1 LEU 174 HB3 -0.01 -0.06 0.06 -0.04 1.64 1.60 3i1zC1 LEU 174 HG -0.11 -0.00 -0.21 -0.04 1.64 1.27 3i1zC1 LEU 174 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 3i1zC1 LEU 174 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 3i1zC1 HIS 175 H 0.21 0.01 -0.26 -0.55 8.41 7.82 3i1zC1 HIS 175 HA -0.02 0.07 0.27 -0.75 4.63 4.19 3i1zC1 HIS 175 HB2 -0.04 -0.05 0.01 -0.04 3.26 3.14 3i1zC1 HIS 175 HB3 -0.02 0.01 -0.03 -0.04 3.20 3.11 3i1zC1 HIS 175 HD2 -0.02 0.01 0.00 -0.04 6.97 6.92 3i1zC1 HIS 175 HE1 -0.05 0.02 0.01 -0.04 7.75 7.68 3i1zC1 THR 176 H 0.03 0.24 -0.40 -0.55 8.28 7.60 3i1zC1 THR 176 HA 0.03 -0.05 0.44 -0.75 4.39 4.05 3i1zC1 THR 176 HB -0.03 0.17 0.15 -0.04 4.32 4.58 3i1zC1 THR 176 HG23 0.03 -0.05 -0.09 -0.04 1.22 1.07 3i1zC1 LEU 177 H 0.03 0.07 0.24 -0.55 8.37 8.17 3i1zC1 LEU 177 HA 0.02 0.17 0.24 -0.75 4.35 4.03 3i1zC1 LEU 177 HB2 0.03 -0.14 0.21 -0.04 1.64 1.69 3i1zC1 LEU 177 HB3 0.02 0.04 -0.01 -0.04 1.64 1.66 3i1zC1 LEU 177 HG 0.01 -0.06 0.06 -0.04 1.64 1.62 3i1zC1 LEU 177 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 3i1zC1 LEU 177 HD23 0.01 0.01 0.11 -0.04 0.89 0.98 3i1zC1 ARG 178 H 0.04 -0.02 0.00 -0.55 8.46 7.93 3i1zC1 ARG 178 HA 0.05 0.02 0.25 -0.75 4.34 3.90 3i1zC1 ARG 178 HB2 0.05 -0.09 0.13 -0.04 1.90 1.95 3i1zC1 ARG 178 HB3 0.04 -0.08 0.11 -0.04 1.80 1.83 3i1zC1 ARG 178 HG2 0.06 -0.10 -0.07 -0.04 1.67 1.52 3i1zC1 ARG 178 HG3 0.07 0.28 -0.23 -0.04 1.67 1.75 3i1zC1 ARG 178 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.11 3i1zC1 ARG 178 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.17 3i1zC1 ALA 179 H 0.08 -0.01 -0.76 -0.55 8.40 7.17 3i1zC1 ALA 179 HA 0.25 0.21 0.55 -0.75 4.34 4.61 3i1zC1 ALA 179 HB3 0.18 -0.00 0.02 -0.04 1.41 1.57 3i1zC1 ASP 180 H 0.21 0.42 0.29 -0.55 8.40 8.78 3i1zC1 ASP 180 HA 0.10 0.23 0.73 -0.75 4.63 4.93 3i1zC1 ASP 180 HB2 0.03 0.14 0.11 -0.04 2.71 2.94 3i1zC1 ASP 180 HB3 -0.03 -0.63 0.34 -0.04 2.70 2.33 3i1zC1 ILE 181 H 0.11 0.32 0.25 -0.55 8.25 8.38 3i1zC1 ILE 181 HA 0.24 0.20 1.04 -0.75 4.18 4.90 3i1zC1 ILE 181 HB 0.13 0.09 -0.01 -0.04 1.89 2.06 3i1zC1 ILE 181 HG12 0.16 0.23 -0.46 -0.04 1.49 1.38 3i1zC1 ILE 181 HG13 0.14 -0.06 -0.22 -0.04 1.21 1.03 3i1zC1 ILE 181 HG23 0.23 -0.06 -0.31 -0.04 0.93 0.74 3i1zC1 ILE 181 HD13 0.31 0.09 -0.18 -0.04 0.88 1.05 3i1zC1 ASP 182 H 0.16 0.49 0.31 -0.55 8.40 8.81 3i1zC1 ASP 182 HA 0.05 0.16 1.01 -0.75 4.63 5.09 3i1zC1 ASP 182 HB2 0.05 0.15 0.13 -0.04 2.71 3.00 3i1zC1 ASP 182 HB3 0.05 -0.12 0.21 -0.04 2.70 2.80 3i1zC1 TYR 183 H 0.05 0.26 0.22 -0.55 8.29 8.27 3i1zC1 TYR 183 HA -0.38 0.37 0.99 -0.75 4.56 4.78 3i1zC1 TYR 183 HB2 -0.22 0.07 -0.06 -0.04 3.06 2.81 3i1zC1 TYR 183 HB3 -0.06 -0.09 0.05 -0.04 2.98 2.84 3i1zC1 TYR 183 HD2 -0.74 0.07 0.01 -0.04 7.15 6.45 3i1zC1 TYR 183 HE2 -0.57 0.01 -0.06 -0.04 6.85 6.18 3i1zC1 ASN 184 H -1.01 0.39 0.28 -0.55 8.53 7.65 3i1zC1 ASN 184 HA -0.63 0.06 0.45 -0.75 4.76 3.89 3i1zC1 ASN 184 HB2 -0.24 -0.08 -0.44 -0.04 2.88 2.08 3i1zC1 ASN 184 HB3 -0.25 0.02 -0.29 -0.04 2.79 2.23 3i1zC1 ASN 184 HD21 -0.10 0.07 0.13 -0.04 7.03 7.08 3i1zC1 ASN 184 HD22 -0.12 -0.14 0.11 -0.04 7.74 7.55 3i1zC1 THR 185 H -0.29 0.22 0.22 -0.55 8.28 7.88 3i1zC1 THR 185 HA -0.25 0.43 1.18 -0.75 4.39 4.99 3i1zC1 THR 185 HB -0.13 -0.03 0.03 -0.04 4.32 4.15 3i1zC1 THR 185 HG23 -0.07 0.04 -0.06 -0.04 1.22 1.09 3i1zC1 SER 186 H -0.08 0.39 0.18 -0.55 8.46 8.40 3i1zC1 SER 186 HA -0.04 0.11 0.76 -0.75 4.49 4.57 3i1zC1 SER 186 HB2 -0.05 0.04 -0.19 -0.04 3.95 3.71 3i1zC1 SER 186 HB3 -0.05 -0.07 -0.17 -0.04 3.93 3.61 3i1zC1 GLU 187 H -0.01 0.12 0.08 -0.55 8.60 8.24 3i1zC1 GLU 187 HA -0.03 0.10 0.60 -0.75 4.29 4.19 3i1zC1 GLU 187 HB2 0.04 -0.00 0.07 -0.04 2.09 2.16 3i1zC1 GLU 187 HB3 -0.08 0.04 -0.09 -0.04 1.99 1.82 3i1zC1 GLU 187 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 3i1zC1 GLU 187 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.23 3i1zC1 ALA 188 H -0.05 0.58 0.26 -0.55 8.40 8.64 3i1zC1 ALA 188 HA 0.07 0.15 0.89 -0.75 4.34 4.70 3i1zC1 ALA 188 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 3i1zC1 HIS 189 H 0.23 0.20 0.08 -0.55 8.41 8.38 3i1zC1 HIS 189 HA -0.08 0.13 0.95 -0.75 4.63 4.87 3i1zC1 HIS 189 HB2 -0.05 -0.02 0.22 -0.04 3.26 3.37 3i1zC1 HIS 189 HB3 -0.06 0.12 0.11 -0.04 3.20 3.33 3i1zC1 HIS 189 HD2 -0.03 0.02 -0.02 -0.04 6.97 6.90 3i1zC1 HIS 189 HE1 -0.02 -0.01 -0.10 -0.04 7.75 7.57 3i1zC1 THR 190 H -0.21 0.18 0.08 -0.55 8.28 7.79 3i1zC1 THR 190 HA -0.18 0.20 0.46 -0.75 4.39 4.11 3i1zC1 THR 190 HB -1.51 -0.13 0.11 -0.04 4.32 2.75 3i1zC1 THR 190 HG23 -0.19 0.04 -0.03 -0.04 1.22 0.99 3i1zC1 THR 191 H -0.32 0.18 0.10 -0.55 8.28 7.69 3i1zC1 THR 191 HA -0.04 0.23 0.73 -0.75 4.39 4.56 3i1zC1 THR 191 HB 0.07 0.00 0.22 -0.04 4.32 4.58 3i1zC1 THR 191 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 3i1zC1 TYR 192 H -0.45 -0.30 -0.49 -0.55 8.29 6.50 3i1zC1 TYR 192 HA 0.01 0.13 0.44 -0.75 4.56 4.38 3i1zC1 TYR 192 HB2 0.00 -0.02 0.03 -0.04 3.06 3.04 3i1zC1 TYR 192 HB3 0.01 0.17 -0.07 -0.04 2.98 3.04 3i1zC1 TYR 192 HD2 0.00 0.05 -0.37 -0.04 7.15 6.79 3i1zC1 TYR 192 HE2 0.00 0.11 -0.07 -0.04 6.85 6.86 3i1zC1 GLY 193 H -0.42 -0.12 -0.06 -0.55 8.43 7.28 3i1zC1 GLY 193 HA2 -0.05 0.17 0.43 -0.51 4.01 4.05 3i1zC1 GLY 193 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 3i1zC1 VAL 194 H -0.09 0.21 0.02 -0.55 8.24 7.83 3i1zC1 VAL 194 HA -0.23 0.29 1.05 -0.75 4.13 4.48 3i1zC1 VAL 194 HB -0.15 -0.03 0.10 -0.04 2.12 2.00 3i1zC1 VAL 194 HG13 -0.25 -0.01 -0.19 -0.04 0.97 0.47 3i1zC1 VAL 194 HG23 -0.38 -0.01 -0.24 -0.04 0.95 0.29 3i1zC1 ILE 195 H -0.11 0.32 0.27 -0.55 8.25 8.18 3i1zC1 ILE 195 HA -0.05 0.29 0.87 -0.75 4.18 4.54 3i1zC1 ILE 195 HB -0.04 -0.05 0.19 -0.04 1.89 1.95 3i1zC1 ILE 195 HG12 -0.04 0.47 0.01 -0.04 1.49 1.89 3i1zC1 ILE 195 HG13 -0.04 -0.16 -0.02 -0.04 1.21 0.94 3i1zC1 ILE 195 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 3i1zC1 ILE 195 HD13 -0.02 -0.04 -0.04 -0.04 0.88 0.75 3i1zC1 GLY 196 H -0.03 0.29 0.33 -0.55 8.43 8.47 3i1zC1 GLY 196 HA2 -0.03 0.07 0.78 -0.51 4.01 4.33 3i1zC1 GLY 196 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 3i1zC1 VAL 197 H -0.02 0.16 0.09 -0.55 8.24 7.92 3i1zC1 VAL 197 HA 0.05 0.37 1.02 -0.75 4.13 4.82 3i1zC1 VAL 197 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 3i1zC1 VAL 197 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.71 3i1zC1 VAL 197 HG23 0.02 0.03 -0.25 -0.04 0.95 0.70 3i1zC1 LYS 198 H 0.12 0.48 0.19 -0.55 8.42 8.66 3i1zC1 LYS 198 HA -0.30 0.29 1.09 -0.75 4.32 4.65 3i1zC1 LYS 198 HB2 0.33 0.03 0.10 -0.04 1.87 2.28 3i1zC1 LYS 198 HB3 -0.58 0.03 0.01 -0.04 1.79 1.20 3i1zC1 LYS 198 HG2 -0.13 0.02 -0.09 -0.04 1.46 1.22 3i1zC1 LYS 198 HG3 0.06 -0.05 -0.34 -0.04 1.46 1.09 3i1zC1 LYS 198 HD2 0.34 -0.00 -0.07 -0.04 1.69 1.91 3i1zC1 LYS 198 HD3 0.13 -0.03 -0.10 -0.04 1.68 1.65 3i1zC1 LYS 198 HE2 0.22 0.02 -0.10 -0.04 2.99 3.09 3i1zC1 LYS 198 HE3 0.64 0.01 -0.07 -0.04 2.99 3.53 3i1zC1 VAL 199 H -0.49 0.37 0.31 -0.55 8.24 7.88 3i1zC1 VAL 199 HA 0.21 0.34 1.16 -0.75 4.13 5.09 3i1zC1 VAL 199 HB 0.05 0.02 0.00 -0.04 2.12 2.15 3i1zC1 VAL 199 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 3i1zC1 VAL 199 HG23 -0.07 -0.02 -0.26 -0.04 0.95 0.56 3i1zC1 TRP 200 H 0.41 0.25 0.24 -0.55 7.97 8.32 3i1zC1 TRP 200 HA 0.15 0.36 0.98 -0.75 4.62 5.36 3i1zC1 TRP 200 HB2 0.11 -0.10 0.17 -0.04 3.23 3.36 3i1zC1 TRP 200 HB3 0.11 -0.00 -0.04 -0.04 3.23 3.26 3i1zC1 TRP 200 HD1 0.08 -0.00 -0.05 -0.04 7.22 7.21 3i1zC1 TRP 200 HE1 -0.12 -0.02 -0.03 -0.04 10.20 10.00 3i1zC1 TRP 200 HE3 0.14 0.55 -0.06 -0.04 7.59 8.17 3i1zC1 TRP 200 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.34 3i1zC1 TRP 200 HZ3 0.14 0.17 -0.15 -0.04 7.13 7.25 3i1zC1 TRP 200 HH2 0.13 -0.01 -0.09 -0.04 7.19 7.18 3i1zC1 ILE 201 H 0.20 0.49 0.29 -0.55 8.25 8.67 3i1zC1 ILE 201 HA 0.18 0.30 1.13 -0.75 4.18 5.03 3i1zC1 ILE 201 HB 0.08 -0.06 0.16 -0.04 1.89 2.03 3i1zC1 ILE 201 HG12 0.08 0.09 -0.25 -0.04 1.49 1.38 3i1zC1 ILE 201 HG13 0.07 -0.15 -0.36 -0.04 1.21 0.73 3i1zC1 ILE 201 HG23 0.06 0.03 -0.03 -0.04 0.93 0.95 3i1zC1 ILE 201 HD13 0.01 -0.02 -0.35 -0.04 0.88 0.49 3i1zC1 PHE 202 H 0.26 0.63 0.20 -0.55 8.34 8.88 3i1zC1 PHE 202 HA 0.08 0.28 0.93 -0.75 4.62 5.16 3i1zC1 PHE 202 HB2 0.09 -0.10 -0.04 -0.04 3.15 3.07 3i1zC1 PHE 202 HB3 0.07 -0.02 -0.01 -0.04 3.06 3.05 3i1zC1 PHE 202 HD2 0.05 0.24 -0.09 -0.04 7.28 7.44 3i1zC1 PHE 202 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 3i1zC1 PHE 202 HZ 0.03 -0.06 -0.18 -0.04 7.32 7.07 3i1zC1 LYS 203 H -0.26 0.51 0.29 -0.55 8.42 8.40 3i1zC1 LYS 203 HA -0.23 0.08 0.85 -0.75 4.32 4.26 3i1zC1 LYS 203 HB2 -0.09 -0.03 0.15 -0.04 1.87 1.86 3i1zC1 LYS 203 HB3 -0.09 -0.02 0.02 -0.04 1.79 1.66 3i1zC1 LYS 203 HG2 -0.03 0.00 -0.24 -0.04 1.46 1.15 3i1zC1 LYS 203 HG3 0.01 0.11 -0.18 -0.04 1.46 1.36 3i1zC1 LYS 203 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 3i1zC1 LYS 203 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 3i1zC1 LYS 203 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 3i1zC1 LYS 203 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 3i1zC1 GLY 204 H -0.28 0.15 0.30 -0.55 8.43 8.05 3i1zC1 GLY 204 HA2 -0.26 0.22 0.95 -0.51 4.01 4.40 3i1zC1 GLY 204 HA3 -0.12 0.04 0.25 -0.51 4.01 3.67 3i1zC1 GLU 205 H -0.01 0.09 0.13 -0.55 8.60 8.26 3i1zC1 GLU 205 HA 0.15 0.09 0.47 -0.75 4.29 4.25 3i1zC1 GLU 205 HB2 0.04 -0.15 0.19 -0.04 2.09 2.12 3i1zC1 GLU 205 HB3 0.06 0.01 0.01 -0.04 1.99 2.04 3i1zC1 GLU 205 HG2 0.02 -0.04 0.11 -0.04 2.34 2.39 3i1zC1 GLU 205 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 3i1zC1 ILE 206 H 0.03 0.01 0.01 -0.55 8.25 7.76 3i1zC1 ILE 206 HA 0.05 0.25 0.48 -0.75 4.18 4.20 3i1zC1 ILE 206 HB 0.03 -0.04 0.02 -0.04 1.89 1.86 3i1zC1 ILE 206 HG12 0.03 0.04 0.05 -0.04 1.49 1.57 3i1zC1 ILE 206 HG13 0.03 0.02 0.02 -0.04 1.21 1.24 3i1zC1 ILE 206 HG23 0.02 -0.00 0.05 -0.04 0.93 0.96 3i1zC1 ILE 206 HD13 0.02 -0.01 0.01 -0.04 0.88 0.87