============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 11 1.000 44.170 13.799 14.307 -99.200 -91.000 PHE 13 1.000 46.513 2.445 12.267 -99.200 -91.000 PHE 32 1.000 30.258 5.200 -1.617 -99.200 -91.000 TYR 41 0.840 30.966 13.939 -21.814 -99.200 -91.000 HIS 52 0.900 21.270 18.925 9.742 -99.200 -91.000 TRP 55 1.040 29.727 19.413 -4.617 -99.200 -91.000 TRP6 55 1.020 30.161 17.940 -6.432 -99.200 -91.000 HIS 58 0.900 19.778 20.810 -10.170 -99.200 -91.000 TYR 62 0.840 30.129 20.957 -10.690 -99.200 -91.000 TYR 64 0.840 27.869 22.031 -0.498 -99.200 -91.000 TRP 75 1.040 22.251 14.636 0.774 -99.200 -91.000 TRP6 75 1.020 23.095 13.272 -0.989 -99.200 -91.000 PHE 82 1.000 31.692 9.630 8.202 -99.200 -91.000 HIS 83 0.900 30.143 16.756 15.603 -99.200 -91.000 TYR 95 0.840 41.252 26.578 10.316 -99.200 -91.000 PHE 98 1.000 35.066 22.860 9.267 -99.200 -91.000 TYR 108 0.840 38.908 9.108 -5.417 -99.200 -91.000 HIS 117 0.900 37.896 19.263 -7.942 -99.200 -91.000 PHE 140 1.000 44.779 17.126 -3.077 -99.200 -91.000 PHE 142 1.000 49.624 20.858 -3.471 -99.200 -91.000 HIS 158 0.900 43.633 3.068 6.574 -99.200 -91.000 TRP 164 1.040 42.857 20.021 1.600 -99.200 -91.000 TRP6 164 1.020 45.086 20.076 0.767 -99.200 -91.000 PHE 171 1.000 47.278 26.558 -3.222 -99.200 -91.000 TYR 172 0.840 41.555 26.025 -10.999 -99.200 -91.000 HIS 173 0.900 40.790 20.728 -4.924 -99.200 -91.000 PHE 182 1.000 43.973 -7.013 0.497 -99.200 -91.000 HIS 183 0.900 44.011 -0.321 3.741 -99.200 -91.000 TYR 191 0.840 35.230 3.400 1.041 -99.200 -91.000 PHE 195 1.000 34.070 15.028 8.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i2oA1 LEU 15 HA 0.17 -0.01 0.20 -0.75 4.35 3.96 3i2oA1 LEU 15 HB2 0.11 -0.01 0.05 -0.04 1.64 1.75 3i2oA1 LEU 15 HB3 0.12 -0.10 0.09 -0.04 1.64 1.70 3i2oA1 LEU 15 HG 0.37 0.04 -0.23 -0.04 1.64 1.77 3i2oA1 LEU 15 HD13 0.20 0.01 -0.01 -0.04 0.93 1.09 3i2oA1 LEU 15 HD23 0.11 -0.00 -0.01 -0.04 0.89 0.94 3i2oA1 ALA 16 H 0.15 0.18 -0.03 -0.55 8.40 8.15 3i2oA1 ALA 16 HA 0.49 0.14 0.69 -0.75 4.34 4.90 3i2oA1 ALA 16 HB3 0.12 0.02 -0.02 -0.04 1.41 1.49 3i2oA1 ALA 17 H 0.22 0.20 0.04 -0.55 8.40 8.31 3i2oA1 ALA 17 HA 0.03 0.05 0.51 -0.75 4.34 4.17 3i2oA1 ALA 17 HB3 0.07 0.02 0.13 -0.04 1.41 1.58 3i2oA1 GLY 18 H -0.03 0.21 0.24 -0.55 8.43 8.30 3i2oA1 GLY 18 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 3i2oA1 GLY 18 HA3 -0.06 0.06 0.49 -0.51 4.01 3.99 3i2oA1 ALA 19 H -0.08 0.38 -0.24 -0.55 8.40 7.92 3i2oA1 ALA 19 HA -0.26 0.21 0.86 -0.75 4.34 4.40 3i2oA1 ALA 19 HB3 -0.29 0.01 -0.01 -0.04 1.41 1.08 3i2oA1 VAL 20 H -0.36 0.55 0.29 -0.55 8.24 8.17 3i2oA1 VAL 20 HA -0.19 0.13 0.89 -0.75 4.13 4.20 3i2oA1 VAL 20 HB -0.22 -0.06 0.26 -0.04 2.12 2.06 3i2oA1 VAL 20 HG13 -0.17 -0.00 -0.07 -0.04 0.97 0.68 3i2oA1 VAL 20 HG23 -0.10 0.06 -0.02 -0.04 0.95 0.85 3i2oA1 ILE 21 H -0.22 0.22 0.08 -0.55 8.25 7.78 3i2oA1 ILE 21 HA -0.37 0.14 0.95 -0.75 4.18 4.15 3i2oA1 ILE 21 HB -0.16 -0.00 0.14 -0.04 1.89 1.83 3i2oA1 ILE 21 HG12 -0.48 0.01 -0.12 -0.04 1.49 0.86 3i2oA1 ILE 21 HG13 -0.31 -0.01 -0.16 -0.04 1.21 0.69 3i2oA1 ILE 21 HG23 -0.18 -0.02 -0.10 -0.04 0.93 0.59 3i2oA1 ILE 21 HD13 -0.11 0.01 -0.04 -0.04 0.88 0.69 3i2oA1 LEU 22 H -0.24 0.85 0.33 -0.55 8.37 8.77 3i2oA1 LEU 22 HA -0.09 0.16 0.88 -0.75 4.35 4.54 3i2oA1 LEU 22 HB2 -0.28 -0.01 0.27 -0.04 1.64 1.57 3i2oA1 LEU 22 HB3 -0.13 -0.03 0.11 -0.04 1.64 1.54 3i2oA1 LEU 22 HG -0.31 0.01 -0.30 -0.04 1.64 1.01 3i2oA1 LEU 22 HD13 -0.84 0.00 -0.04 -0.04 0.93 0.01 3i2oA1 LEU 22 HD23 -0.17 0.04 -0.08 -0.04 0.89 0.63 3i2oA1 ARG 23 H -0.05 0.23 -0.00 -0.55 8.46 8.09 3i2oA1 ARG 23 HA -0.02 -0.07 0.55 -0.75 4.34 4.04 3i2oA1 ARG 23 HB2 -0.02 0.05 0.13 -0.04 1.90 2.01 3i2oA1 ARG 23 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 3i2oA1 ARG 23 HG2 -0.03 -0.02 0.02 -0.04 1.67 1.60 3i2oA1 ARG 23 HG3 -0.06 -0.01 -0.04 -0.04 1.67 1.52 3i2oA1 ARG 23 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 3i2oA1 ARG 23 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 3i2oA1 ARG 24 H 0.02 0.09 -0.04 -0.55 8.46 7.97 3i2oA1 ARG 24 HA 0.05 0.00 0.15 -0.75 4.34 3.79 3i2oA1 ARG 24 HB2 -0.02 0.18 -0.13 -0.04 1.90 1.89 3i2oA1 ARG 24 HB3 -0.04 -0.06 0.19 -0.04 1.80 1.85 3i2oA1 ARG 24 HG2 0.04 0.15 0.05 -0.04 1.67 1.86 3i2oA1 ARG 24 HG3 0.01 -0.09 -0.14 -0.04 1.67 1.41 3i2oA1 ARG 24 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3i2oA1 ARG 24 HD3 -0.07 0.02 -0.07 -0.04 3.22 3.07 3i2oA1 PHE 25 H 0.15 0.29 -0.26 -0.55 8.34 7.97 3i2oA1 PHE 25 HA -0.02 0.06 0.32 -0.75 4.62 4.23 3i2oA1 PHE 25 HB2 -0.06 0.07 0.05 -0.04 3.15 3.16 3i2oA1 PHE 25 HB3 -0.07 0.00 0.13 -0.04 3.06 3.09 3i2oA1 PHE 25 HD2 -0.06 -0.00 -0.10 -0.04 7.28 7.08 3i2oA1 PHE 25 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.23 3i2oA1 PHE 25 HZ -0.04 0.03 -0.16 -0.04 7.32 7.11 3i2oA1 ALA 26 H 0.09 0.71 0.00 -0.55 8.40 8.65 3i2oA1 ALA 26 HA -0.04 0.13 0.72 -0.75 4.34 4.40 3i2oA1 ALA 26 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 3i2oA1 PHE 27 H 0.10 0.52 -0.44 -0.55 8.34 7.97 3i2oA1 PHE 27 HA -0.12 -0.00 0.34 -0.75 4.62 4.08 3i2oA1 PHE 27 HB2 -0.04 0.07 0.14 -0.04 3.15 3.28 3i2oA1 PHE 27 HB3 -0.05 0.06 0.13 -0.04 3.06 3.16 3i2oA1 PHE 27 HD2 0.06 0.01 -0.07 -0.04 7.28 7.24 3i2oA1 PHE 27 HE2 0.09 -0.01 -0.02 -0.04 7.38 7.40 3i2oA1 PHE 27 HZ 0.05 0.00 -0.01 -0.04 7.32 7.32 3i2oA1 ASN 28 H 0.02 0.24 -0.10 -0.55 8.53 8.15 3i2oA1 ASN 28 HA -0.14 0.10 0.44 -0.75 4.76 4.41 3i2oA1 ASN 28 HB2 -0.06 0.04 0.07 -0.04 2.88 2.88 3i2oA1 ASN 28 HB3 -0.04 0.01 0.04 -0.04 2.79 2.76 3i2oA1 ASN 28 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 3i2oA1 ASN 28 HD22 -0.05 0.03 0.03 -0.04 7.74 7.70 3i2oA1 ALA 29 H -0.08 0.16 -0.33 -0.55 8.40 7.61 3i2oA1 ALA 29 HA -0.03 0.12 0.58 -0.75 4.34 4.25 3i2oA1 ALA 29 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3i2oA1 ALA 30 H -0.12 0.37 -0.31 -0.55 8.40 7.80 3i2oA1 ALA 30 HA -0.03 -0.00 0.26 -0.75 4.34 3.82 3i2oA1 ALA 30 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 3i2oA1 GLU 31 H -0.05 0.25 -0.13 -0.55 8.60 8.12 3i2oA1 GLU 31 HA 0.03 0.08 0.39 -0.75 4.29 4.03 3i2oA1 GLU 31 HB2 -0.03 0.04 0.09 -0.04 2.09 2.15 3i2oA1 GLU 31 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 3i2oA1 GLU 31 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 3i2oA1 GLU 31 HG3 -0.06 0.02 0.05 -0.04 2.34 2.30 3i2oA1 GLN 32 H 0.01 0.25 -0.16 -0.55 8.47 8.02 3i2oA1 GLN 32 HA 0.04 0.07 0.47 -0.75 4.36 4.18 3i2oA1 GLN 32 HB2 0.02 0.02 0.10 -0.04 2.15 2.24 3i2oA1 GLN 32 HB3 0.04 0.12 0.11 -0.04 2.02 2.25 3i2oA1 GLN 32 HG2 0.04 0.02 0.01 -0.04 2.40 2.42 3i2oA1 GLN 32 HG3 0.07 -0.08 -0.08 -0.04 2.39 2.26 3i2oA1 GLN 32 HE21 0.02 0.06 0.01 -0.04 6.97 7.02 3i2oA1 GLN 32 HE22 0.04 -0.08 0.02 -0.04 7.69 7.63 3i2oA1 LEU 33 H 0.05 0.57 -0.13 -0.55 8.37 8.31 3i2oA1 LEU 33 HA 0.27 -0.04 0.30 -0.75 4.35 4.13 3i2oA1 LEU 33 HB2 0.02 0.13 0.01 -0.04 1.64 1.76 3i2oA1 LEU 33 HB3 -0.04 -0.01 -0.09 -0.04 1.64 1.46 3i2oA1 LEU 33 HG 0.02 0.11 -0.19 -0.04 1.64 1.54 3i2oA1 LEU 33 HD13 -0.07 0.00 -0.17 -0.04 0.93 0.65 3i2oA1 LEU 33 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.57 3i2oA1 ILE 34 H 0.06 0.49 -0.23 -0.55 8.25 8.02 3i2oA1 ILE 34 HA -0.04 0.03 0.38 -0.75 4.18 3.80 3i2oA1 ILE 34 HB 0.07 0.10 0.13 -0.04 1.89 2.15 3i2oA1 ILE 34 HG12 0.13 -0.03 -0.08 -0.04 1.49 1.48 3i2oA1 ILE 34 HG13 0.08 0.01 -0.03 -0.04 1.21 1.22 3i2oA1 ILE 34 HG23 0.09 0.03 -0.05 -0.04 0.93 0.96 3i2oA1 ILE 34 HD13 0.15 -0.02 -0.17 -0.04 0.88 0.79 3i2oA1 ARG 35 H 0.05 0.38 -0.16 -0.55 8.46 8.18 3i2oA1 ARG 35 HA 0.03 0.06 0.41 -0.75 4.34 4.09 3i2oA1 ARG 35 HB2 0.04 0.07 0.22 -0.04 1.90 2.19 3i2oA1 ARG 35 HB3 0.02 -0.04 0.04 -0.04 1.80 1.79 3i2oA1 ARG 35 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 3i2oA1 ARG 35 HG3 0.03 0.16 0.09 -0.04 1.67 1.91 3i2oA1 ARG 35 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 3i2oA1 ARG 35 HD3 0.02 -0.01 -0.00 -0.04 3.22 3.19 3i2oA1 ASP 36 H 0.08 0.46 -0.25 -0.55 8.40 8.14 3i2oA1 ASP 36 HA -0.03 0.04 0.47 -0.75 4.63 4.35 3i2oA1 ASP 36 HB2 0.18 0.11 0.12 -0.04 2.71 3.09 3i2oA1 ASP 36 HB3 -0.20 -0.03 0.05 -0.04 2.70 2.47 3i2oA1 ILE 37 H 0.07 0.38 -0.25 -0.55 8.25 7.90 3i2oA1 ILE 37 HA 0.03 0.04 0.41 -0.75 4.18 3.90 3i2oA1 ILE 37 HB -0.16 0.12 0.15 -0.04 1.89 1.96 3i2oA1 ILE 37 HG12 0.16 -0.03 -0.06 -0.04 1.49 1.52 3i2oA1 ILE 37 HG13 0.23 0.19 -0.00 -0.04 1.21 1.59 3i2oA1 ILE 37 HG23 -0.20 -0.00 -0.17 -0.04 0.93 0.51 3i2oA1 ILE 37 HD13 -0.31 -0.03 -0.16 -0.04 0.88 0.34 3i2oA1 ASN 38 H 0.00 0.46 -0.18 -0.55 8.53 8.27 3i2oA1 ASN 38 HA 0.07 0.04 0.33 -0.75 4.76 4.44 3i2oA1 ASN 38 HB2 0.03 0.16 0.17 -0.04 2.88 3.20 3i2oA1 ASN 38 HB3 0.05 -0.03 0.03 -0.04 2.79 2.79 3i2oA1 ASN 38 HD21 0.08 -0.04 -0.04 -0.04 7.03 6.99 3i2oA1 ASN 38 HD22 0.05 -0.05 -0.00 -0.04 7.74 7.70 3i2oA1 ASP 39 H -0.02 0.29 -0.28 -0.55 8.40 7.85 3i2oA1 ASP 39 HA -0.01 0.04 0.35 -0.75 4.63 4.24 3i2oA1 ASP 39 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 3i2oA1 ASP 39 HB3 -0.06 0.07 0.14 -0.04 2.70 2.81 3i2oA1 VAL 40 H -0.09 0.46 -0.19 -0.55 8.24 7.88 3i2oA1 VAL 40 HA -0.08 -0.00 0.50 -0.75 4.13 3.80 3i2oA1 VAL 40 HB -0.14 0.08 0.20 -0.04 2.12 2.23 3i2oA1 VAL 40 HG13 -0.10 -0.00 -0.10 -0.04 0.97 0.73 3i2oA1 VAL 40 HG23 -0.26 0.02 0.05 -0.04 0.95 0.71 3i2oA1 ALA 41 H -0.08 0.56 -0.16 -0.55 8.40 8.17 3i2oA1 ALA 41 HA -0.16 0.34 0.21 -0.75 4.34 3.97 3i2oA1 ALA 41 HB3 -0.04 -0.03 0.06 -0.04 1.41 1.36 3i2oA1 SER 42 H -0.02 0.26 -0.55 -0.55 8.46 7.61 3i2oA1 SER 42 HA 0.02 0.03 0.42 -0.75 4.49 4.21 3i2oA1 SER 42 HB2 0.01 -0.09 0.08 -0.04 3.95 3.91 3i2oA1 SER 42 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 3i2oA1 GLN 43 H -0.02 0.31 -0.30 -0.55 8.47 7.92 3i2oA1 GLN 43 HA -0.01 0.08 0.75 -0.75 4.36 4.42 3i2oA1 GLN 43 HB2 -0.02 -0.06 0.07 -0.04 2.15 2.11 3i2oA1 GLN 43 HB3 -0.01 0.09 0.19 -0.04 2.02 2.26 3i2oA1 GLN 43 HG2 -0.02 0.07 -0.11 -0.04 2.40 2.30 3i2oA1 GLN 43 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.33 3i2oA1 GLN 43 HE21 -0.01 -0.10 -0.09 -0.04 6.97 6.73 3i2oA1 GLN 43 HE22 -0.02 0.14 -0.13 -0.04 7.69 7.64 3i2oA1 SER 44 H -0.00 0.62 0.14 -0.55 8.46 8.67 3i2oA1 SER 44 HA -0.01 0.11 0.86 -0.75 4.49 4.70 3i2oA1 SER 44 HB2 0.16 0.06 0.26 -0.04 3.95 4.39 3i2oA1 SER 44 HB3 0.27 -0.06 0.14 -0.04 3.93 4.24 3i2oA1 PRO 45 HA 0.01 0.13 0.49 -0.51 4.44 4.57 3i2oA1 PRO 45 HB2 0.06 -0.02 -0.08 -0.04 2.28 2.21 3i2oA1 PRO 45 HB3 0.07 -0.02 0.09 -0.04 2.02 2.12 3i2oA1 PRO 45 HG2 0.02 -0.04 0.00 -0.04 2.03 1.98 3i2oA1 PRO 45 HG3 0.02 0.14 -0.04 -0.04 2.03 2.10 3i2oA1 PRO 45 HD2 0.01 -0.03 0.10 -0.04 3.68 3.72 3i2oA1 PRO 45 HD3 -0.01 0.31 -0.13 -0.04 3.65 3.79 3i2oA1 PHE 46 H 0.22 0.05 0.15 -0.55 8.34 8.21 3i2oA1 PHE 46 HA 0.10 0.24 0.44 -0.75 4.62 4.64 3i2oA1 PHE 46 HB2 0.08 -0.05 0.12 -0.04 3.15 3.26 3i2oA1 PHE 46 HB3 0.07 -0.05 -0.07 -0.04 3.06 2.97 3i2oA1 PHE 46 HD2 0.09 -0.01 -0.25 -0.04 7.28 7.07 3i2oA1 PHE 46 HE2 0.10 0.03 -0.27 -0.04 7.38 7.20 3i2oA1 PHE 46 HZ 0.07 -0.06 -0.19 -0.04 7.32 7.10 3i2oA1 ARG 47 H 0.23 0.65 0.43 -0.55 8.46 9.22 3i2oA1 ARG 47 HA 0.12 0.11 0.59 -0.75 4.34 4.41 3i2oA1 ARG 47 HB2 0.08 -0.03 0.06 -0.04 1.90 1.97 3i2oA1 ARG 47 HB3 0.10 0.11 -0.16 -0.04 1.80 1.81 3i2oA1 ARG 47 HG2 0.11 -0.08 -0.39 -0.04 1.67 1.27 3i2oA1 ARG 47 HG3 0.09 -0.04 -0.08 -0.04 1.67 1.60 3i2oA1 ARG 47 HD2 0.18 0.06 0.17 -0.04 3.22 3.60 3i2oA1 ARG 47 HD3 0.20 -0.11 -0.01 -0.04 3.22 3.26 3i2oA1 GLN 48 H 0.07 0.18 0.07 -0.55 8.47 8.25 3i2oA1 GLN 48 HA 0.07 0.21 0.90 -0.75 4.36 4.79 3i2oA1 GLN 48 HB2 0.04 -0.10 0.18 -0.04 2.15 2.23 3i2oA1 GLN 48 HB3 0.04 0.23 0.09 -0.04 2.02 2.34 3i2oA1 GLN 48 HG2 0.02 0.15 -0.39 -0.04 2.40 2.14 3i2oA1 GLN 48 HG3 0.04 -0.16 -0.16 -0.04 2.39 2.07 3i2oA1 GLN 48 HE21 0.02 -0.12 0.00 -0.04 6.97 6.83 3i2oA1 GLN 48 HE22 0.03 0.54 0.07 -0.04 7.69 8.29 3i2oA1 MET 49 H 0.11 0.22 0.16 -0.55 8.47 8.41 3i2oA1 MET 49 HA 0.07 0.06 0.51 -0.75 4.52 4.41 3i2oA1 MET 49 HB2 0.16 -0.01 0.08 -0.04 2.15 2.33 3i2oA1 MET 49 HB3 0.09 0.01 -0.01 -0.04 2.03 2.08 3i2oA1 MET 49 HG2 0.11 0.01 0.03 -0.04 2.63 2.74 3i2oA1 MET 49 HG3 0.15 0.09 0.05 -0.04 2.56 2.82 3i2oA1 MET 49 HE3 0.22 0.06 0.01 -0.04 2.10 2.35 3i2oA1 VAL 50 H 0.04 0.15 0.12 -0.55 8.24 8.01 3i2oA1 VAL 50 HA 0.07 0.18 0.60 -0.75 4.13 4.22 3i2oA1 VAL 50 HB 0.00 -0.02 0.04 -0.04 2.12 2.10 3i2oA1 VAL 50 HG13 -0.01 0.04 -0.33 -0.04 0.97 0.63 3i2oA1 VAL 50 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 3i2oA1 THR 51 H 0.12 0.64 0.23 -0.55 8.28 8.73 3i2oA1 THR 51 HA 0.17 0.11 0.43 -0.75 4.39 4.36 3i2oA1 THR 51 HB 0.15 -0.02 0.10 -0.04 4.32 4.52 3i2oA1 THR 51 HG23 0.23 0.03 0.03 -0.04 1.22 1.47 3i2oA1 PRO 52 HA -0.04 0.12 0.43 -0.51 4.44 4.44 3i2oA1 PRO 52 HB2 -0.08 0.02 0.01 -0.04 2.28 2.19 3i2oA1 PRO 52 HB3 -0.12 0.13 0.10 -0.04 2.02 2.10 3i2oA1 PRO 52 HG2 -0.15 -0.04 0.07 -0.04 2.03 1.87 3i2oA1 PRO 52 HG3 -0.42 -0.03 0.04 -0.04 2.03 1.59 3i2oA1 PRO 52 HD2 -0.06 0.01 0.24 -0.04 3.68 3.83 3i2oA1 PRO 52 HD3 -0.18 0.27 0.25 -0.04 3.65 3.96 3i2oA1 GLY 53 H 0.07 -0.01 -0.53 -0.55 8.43 7.41 3i2oA1 GLY 53 HA2 0.06 0.14 0.49 -0.51 4.01 4.19 3i2oA1 GLY 53 HA3 0.15 -0.04 0.24 -0.51 4.01 3.85 3i2oA1 GLY 54 H 0.06 0.69 -0.17 -0.55 8.43 8.46 3i2oA1 GLY 54 HA2 -0.05 0.03 0.18 -0.51 4.01 3.67 3i2oA1 GLY 54 HA3 -0.12 0.14 0.67 -0.51 4.01 4.19 3i2oA1 TYR 55 H 0.21 0.05 -0.00 -0.55 8.29 8.00 3i2oA1 TYR 55 HA 0.02 0.21 0.97 -0.75 4.56 4.99 3i2oA1 TYR 55 HB2 0.03 -0.09 0.02 -0.04 3.06 2.98 3i2oA1 TYR 55 HB3 0.02 0.10 -0.08 -0.04 2.98 2.98 3i2oA1 TYR 55 HD2 0.01 -0.05 -0.20 -0.04 7.15 6.87 3i2oA1 TYR 55 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 3i2oA1 THR 56 H 0.06 0.15 0.14 -0.55 8.28 8.09 3i2oA1 THR 56 HA 0.07 0.15 0.48 -0.75 4.39 4.33 3i2oA1 THR 56 HB 0.04 -0.06 0.10 -0.04 4.32 4.37 3i2oA1 THR 56 HG23 0.04 0.11 -0.10 -0.04 1.22 1.23 3i2oA1 MET 57 H 0.08 0.66 0.25 -0.55 8.47 8.91 3i2oA1 MET 57 HA 0.06 -0.01 0.54 -0.75 4.52 4.36 3i2oA1 MET 57 HB2 0.07 0.06 0.20 -0.04 2.15 2.44 3i2oA1 MET 57 HB3 0.03 -0.11 0.16 -0.04 2.03 2.07 3i2oA1 MET 57 HG2 0.08 -0.06 0.07 -0.04 2.63 2.68 3i2oA1 MET 57 HG3 0.12 0.11 0.10 -0.04 2.56 2.85 3i2oA1 MET 57 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.04 3i2oA1 SER 58 H 0.02 0.11 0.24 -0.55 8.46 8.28 3i2oA1 SER 58 HA 0.01 0.14 0.61 -0.75 4.49 4.50 3i2oA1 SER 58 HB2 0.02 -0.00 0.14 -0.04 3.95 4.06 3i2oA1 SER 58 HB3 0.03 0.04 0.15 -0.04 3.93 4.10 3i2oA1 VAL 59 H -0.05 0.01 0.02 -0.55 8.24 7.67 3i2oA1 VAL 59 HA -0.27 0.14 0.61 -0.75 4.13 3.85 3i2oA1 VAL 59 HB -0.15 -0.06 0.03 -0.04 2.12 1.90 3i2oA1 VAL 59 HG13 -0.60 0.04 -0.16 -0.04 0.97 0.21 3i2oA1 VAL 59 HG23 -0.23 0.01 -0.09 -0.04 0.95 0.61 3i2oA1 ALA 60 H -0.17 0.53 0.36 -0.55 8.40 8.57 3i2oA1 ALA 60 HA 0.06 0.16 0.60 -0.75 4.34 4.41 3i2oA1 ALA 60 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.33 3i2oA1 MET 61 H 0.20 0.73 0.43 -0.55 8.47 9.29 3i2oA1 MET 61 HA 0.31 0.38 1.19 -0.75 4.52 5.64 3i2oA1 MET 61 HB2 0.18 -0.04 0.12 -0.04 2.15 2.37 3i2oA1 MET 61 HB3 0.15 0.04 0.12 -0.04 2.03 2.29 3i2oA1 MET 61 HG2 0.05 0.01 -0.10 -0.04 2.63 2.55 3i2oA1 MET 61 HG3 0.05 -0.05 -0.50 -0.04 2.56 2.03 3i2oA1 MET 61 HE3 -0.24 -0.01 -0.11 -0.04 2.10 1.70 3i2oA1 THR 62 H 0.06 0.57 0.47 -0.55 8.28 8.84 3i2oA1 THR 62 HA 0.13 0.08 0.40 -0.75 4.39 4.25 3i2oA1 THR 62 HB -0.26 0.09 -0.10 -0.04 4.32 4.00 3i2oA1 THR 62 HG23 -0.58 -0.02 -0.15 -0.04 1.22 0.43 3i2oA1 ASN 63 H -0.12 0.30 0.25 -0.55 8.53 8.42 3i2oA1 ASN 63 HA -0.28 0.22 1.00 -0.75 4.76 4.95 3i2oA1 ASN 63 HB2 -2.33 -0.00 -0.02 -0.04 2.88 0.48 3i2oA1 ASN 63 HB3 -0.76 0.08 0.12 -0.04 2.79 2.18 3i2oA1 ASN 63 HD21 -0.30 0.40 -0.05 -0.04 7.03 7.04 3i2oA1 ASN 63 HD22 -1.38 -0.06 -0.22 -0.04 7.74 6.03 3i2oA1 CYS 64 H -0.19 0.47 0.37 -0.55 8.50 8.60 3i2oA1 CYS 64 HA 0.01 0.29 0.57 -0.75 4.58 4.70 3i2oA1 CYS 64 HB2 -0.13 0.17 -0.20 -0.04 2.97 2.77 3i2oA1 CYS 64 HB3 -0.13 0.03 -0.07 -0.04 2.97 2.76 3i2oA1 GLY 65 H -0.02 0.80 0.09 -0.55 8.43 8.75 3i2oA1 GLY 65 HA2 -0.10 -0.18 0.30 -0.51 4.01 3.52 3i2oA1 GLY 65 HA3 -0.02 0.12 0.72 -0.51 4.01 4.31 3i2oA1 HIS 66 H -0.01 0.12 0.21 -0.55 8.41 8.18 3i2oA1 HIS 66 HA 0.10 0.09 0.48 -0.75 4.63 4.54 3i2oA1 HIS 66 HB2 0.03 0.01 0.23 -0.04 3.26 3.49 3i2oA1 HIS 66 HB3 0.05 -0.02 0.06 -0.04 3.20 3.25 3i2oA1 HIS 66 HD2 0.02 0.01 0.11 -0.04 6.97 7.06 3i2oA1 HIS 66 HE1 0.02 -0.00 0.02 -0.04 7.75 7.73 3i2oA1 LEU 67 H 0.11 0.53 0.14 -0.55 8.37 8.60 3i2oA1 LEU 67 HA 0.26 0.26 0.74 -0.75 4.35 4.85 3i2oA1 LEU 67 HB2 0.02 -0.07 -0.14 -0.04 1.64 1.41 3i2oA1 LEU 67 HB3 0.18 -0.05 -0.18 -0.04 1.64 1.56 3i2oA1 LEU 67 HG 0.10 -0.03 -0.37 -0.04 1.64 1.30 3i2oA1 LEU 67 HD13 -0.04 -0.03 -0.27 -0.04 0.93 0.55 3i2oA1 LEU 67 HD23 0.15 0.03 -0.30 -0.04 0.89 0.73 3i2oA1 GLY 68 H 0.27 0.38 0.15 -0.55 8.43 8.68 3i2oA1 GLY 68 HA2 -0.32 0.06 0.79 -0.51 4.01 4.03 3i2oA1 GLY 68 HA3 -1.27 0.10 0.17 -0.51 4.01 2.50 3i2oA1 TRP 69 H 0.00 0.10 0.06 -0.55 7.97 7.59 3i2oA1 TRP 69 HA -0.54 0.11 0.53 -0.75 4.62 3.96 3i2oA1 TRP 69 HB2 -0.33 -0.05 0.02 -0.04 3.23 2.83 3i2oA1 TRP 69 HB3 -0.22 -0.01 0.08 -0.04 3.23 3.04 3i2oA1 TRP 69 HD1 -0.82 -0.05 -0.13 -0.04 7.22 6.18 3i2oA1 TRP 69 HE1 -0.23 -0.05 -0.07 -0.04 10.20 9.81 3i2oA1 TRP 69 HE3 -0.13 -0.01 -0.25 -0.04 7.59 7.16 3i2oA1 TRP 69 HZ2 -1.16 -0.01 -0.06 -0.04 7.44 6.16 3i2oA1 TRP 69 HZ3 -0.11 -0.02 -0.13 -0.04 7.13 6.83 3i2oA1 TRP 69 HH2 -0.41 -0.01 -0.10 -0.04 7.19 6.62 3i2oA1 THR 70 H -0.88 0.60 0.42 -0.55 8.28 7.87 3i2oA1 THR 70 HA -0.30 0.12 0.85 -0.75 4.39 4.31 3i2oA1 THR 70 HB -0.02 0.07 0.11 -0.04 4.32 4.43 3i2oA1 THR 70 HG23 0.35 0.02 -0.21 -0.04 1.22 1.34 3i2oA1 THR 71 H -0.19 0.14 0.20 -0.55 8.28 7.88 3i2oA1 THR 71 HA -0.10 0.13 0.90 -0.75 4.39 4.57 3i2oA1 THR 71 HB 0.04 0.11 0.12 -0.04 4.32 4.56 3i2oA1 THR 71 HG23 0.08 -0.03 -0.16 -0.04 1.22 1.07 3i2oA1 HIS 72 H -0.05 0.82 0.42 -0.55 8.41 9.06 3i2oA1 HIS 72 HA -0.07 0.16 0.67 -0.75 4.63 4.63 3i2oA1 HIS 72 HB2 -0.10 0.05 -0.32 -0.04 3.26 2.85 3i2oA1 HIS 72 HB3 -0.09 -0.14 -0.17 -0.04 3.20 2.76 3i2oA1 HIS 72 HD2 -0.04 -0.15 0.03 -0.04 6.97 6.76 3i2oA1 HIS 72 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.71 3i2oA1 ARG 73 H -0.48 0.15 0.14 -0.55 8.46 7.71 3i2oA1 ARG 73 HA -0.09 0.17 0.50 -0.75 4.34 4.16 3i2oA1 ARG 73 HB2 -0.10 -0.05 0.15 -0.04 1.90 1.86 3i2oA1 ARG 73 HB3 -0.06 0.05 0.07 -0.04 1.80 1.81 3i2oA1 ARG 73 HG2 -0.12 0.06 0.04 -0.04 1.67 1.61 3i2oA1 ARG 73 HG3 -0.28 -0.03 0.07 -0.04 1.67 1.39 3i2oA1 ARG 73 HD2 -0.08 0.01 0.02 -0.04 3.22 3.13 3i2oA1 ARG 73 HD3 -0.11 0.02 0.02 -0.04 3.22 3.11 3i2oA1 GLN 74 H 0.14 0.03 -0.11 -0.55 8.47 7.98 3i2oA1 GLN 74 HA -0.02 0.21 0.68 -0.75 4.36 4.48 3i2oA1 GLN 74 HB2 0.05 -0.02 0.01 -0.04 2.15 2.15 3i2oA1 GLN 74 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 3i2oA1 GLN 74 HG2 0.01 0.06 -0.04 -0.04 2.40 2.39 3i2oA1 GLN 74 HG3 0.06 -0.07 -0.05 -0.04 2.39 2.29 3i2oA1 GLN 74 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3i2oA1 GLN 74 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 3i2oA1 GLY 75 H -0.07 0.24 -0.46 -0.55 8.43 7.60 3i2oA1 GLY 75 HA2 -0.38 0.03 0.25 -0.51 4.01 3.40 3i2oA1 GLY 75 HA3 -0.17 0.16 0.81 -0.51 4.01 4.30 3i2oA1 TYR 76 H -0.09 0.24 0.19 -0.55 8.29 8.07 3i2oA1 TYR 76 HA -0.30 0.23 1.06 -0.75 4.56 4.79 3i2oA1 TYR 76 HB2 0.08 -0.03 0.08 -0.04 3.06 3.15 3i2oA1 TYR 76 HB3 -0.23 0.06 0.09 -0.04 2.98 2.85 3i2oA1 TYR 76 HD2 -0.07 0.04 0.04 -0.04 7.15 7.12 3i2oA1 TYR 76 HE2 0.12 -0.01 -0.00 -0.04 6.85 6.92 3i2oA1 LEU 77 H -0.39 0.64 0.27 -0.55 8.37 8.35 3i2oA1 LEU 77 HA -0.05 0.10 0.49 -0.75 4.35 4.14 3i2oA1 LEU 77 HB2 -0.03 0.06 0.08 -0.04 1.64 1.71 3i2oA1 LEU 77 HB3 -0.06 0.11 -0.04 -0.04 1.64 1.60 3i2oA1 LEU 77 HG -0.18 -0.08 -0.35 -0.04 1.64 1.00 3i2oA1 LEU 77 HD13 -0.13 0.02 -0.32 -0.04 0.93 0.46 3i2oA1 LEU 77 HD23 -0.31 -0.00 -0.14 -0.04 0.89 0.39 3i2oA1 TYR 78 H 0.16 0.20 0.14 -0.55 8.29 8.25 3i2oA1 TYR 78 HA 0.03 0.27 0.74 -0.75 4.56 4.85 3i2oA1 TYR 78 HB2 0.06 0.05 0.07 -0.04 3.06 3.21 3i2oA1 TYR 78 HB3 0.08 -0.04 -0.14 -0.04 2.98 2.83 3i2oA1 TYR 78 HD2 0.09 0.05 -0.29 -0.04 7.15 6.97 3i2oA1 TYR 78 HE2 0.16 -0.05 -0.31 -0.04 6.85 6.61 3i2oA1 SER 79 H 0.28 0.59 0.29 -0.55 8.46 9.08 3i2oA1 SER 79 HA 0.15 0.19 0.82 -0.75 4.49 4.90 3i2oA1 SER 79 HB2 0.09 -0.01 -0.14 -0.04 3.95 3.85 3i2oA1 SER 79 HB3 0.26 0.12 0.07 -0.04 3.93 4.33 3i2oA1 PRO 80 HA 0.33 0.35 0.77 -0.51 4.44 5.37 3i2oA1 PRO 80 HB2 0.10 0.01 0.11 -0.04 2.28 2.46 3i2oA1 PRO 80 HB3 0.13 0.01 0.12 -0.04 2.02 2.24 3i2oA1 PRO 80 HG2 0.05 0.04 -0.00 -0.04 2.03 2.08 3i2oA1 PRO 80 HG3 0.06 0.01 0.05 -0.04 2.03 2.11 3i2oA1 PRO 80 HD2 0.08 0.10 0.23 -0.04 3.68 4.05 3i2oA1 PRO 80 HD3 0.11 0.11 0.08 -0.04 3.65 3.91 3i2oA1 ILE 81 H 0.07 0.06 -0.32 -0.55 8.25 7.51 3i2oA1 ILE 81 HA -0.28 0.18 0.69 -0.75 4.18 4.02 3i2oA1 ILE 81 HB -0.07 -0.07 -0.10 -0.04 1.89 1.62 3i2oA1 ILE 81 HG12 -0.02 -0.12 -0.31 -0.04 1.49 1.01 3i2oA1 ILE 81 HG13 -0.04 -0.00 -0.15 -0.04 1.21 0.98 3i2oA1 ILE 81 HG23 -0.16 0.02 -0.48 -0.04 0.93 0.27 3i2oA1 ILE 81 HD13 -0.07 0.05 -0.23 -0.04 0.88 0.60 3i2oA1 ASP 82 H -0.74 0.76 0.10 -0.55 8.40 7.98 3i2oA1 ASP 82 HA -1.61 0.12 0.48 -0.75 4.63 2.86 3i2oA1 ASP 82 HB2 -1.54 0.11 -0.02 -0.04 2.71 1.21 3i2oA1 ASP 82 HB3 -0.61 -0.02 0.16 -0.04 2.70 2.19 3i2oA1 PRO 83 HA -0.10 0.09 0.29 -0.51 4.44 4.21 3i2oA1 PRO 83 HB2 -0.02 0.03 0.04 -0.04 2.28 2.28 3i2oA1 PRO 83 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 3i2oA1 PRO 83 HG2 0.02 -0.00 0.06 -0.04 2.03 2.06 3i2oA1 PRO 83 HG3 0.07 0.06 0.09 -0.04 2.03 2.21 3i2oA1 PRO 83 HD2 -0.12 0.06 0.22 -0.04 3.68 3.79 3i2oA1 PRO 83 HD3 0.02 0.28 0.23 -0.04 3.65 4.15 3i2oA1 GLN 84 H -0.16 0.03 -0.34 -0.55 8.47 7.45 3i2oA1 GLN 84 HA -0.05 0.16 0.67 -0.75 4.36 4.38 3i2oA1 GLN 84 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 3i2oA1 GLN 84 HB3 -0.05 -0.01 0.08 -0.04 2.02 1.99 3i2oA1 GLN 84 HG2 -0.02 0.04 -0.19 -0.04 2.40 2.18 3i2oA1 GLN 84 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.34 3i2oA1 GLN 84 HE21 0.04 0.04 -0.08 -0.04 6.97 6.93 3i2oA1 GLN 84 HE22 0.01 0.02 -0.06 -0.04 7.69 7.61 3i2oA1 THR 85 H -0.18 0.04 0.01 -0.55 8.28 7.60 3i2oA1 THR 85 HA -0.08 0.15 0.59 -0.75 4.39 4.30 3i2oA1 THR 85 HB -0.10 0.03 0.13 -0.04 4.32 4.35 3i2oA1 THR 85 HG23 -0.08 0.06 0.12 -0.04 1.22 1.28 3i2oA1 ASN 86 H -0.18 0.38 -0.19 -0.55 8.53 7.99 3i2oA1 ASN 86 HA -0.14 0.06 0.16 -0.75 4.76 4.09 3i2oA1 ASN 86 HB2 -0.07 0.13 -0.04 -0.04 2.88 2.86 3i2oA1 ASN 86 HB3 -0.07 -0.09 0.12 -0.04 2.79 2.71 3i2oA1 ASN 86 HD21 -0.06 0.08 -0.03 -0.04 7.03 6.98 3i2oA1 ASN 86 HD22 -0.08 -0.06 -0.06 -0.04 7.74 7.49 3i2oA1 LYS 87 H -0.20 0.01 -0.35 -0.55 8.42 7.32 3i2oA1 LYS 87 HA -0.10 0.12 0.68 -0.75 4.32 4.27 3i2oA1 LYS 87 HB2 -0.13 -0.04 -0.04 -0.04 1.87 1.62 3i2oA1 LYS 87 HB3 -0.09 0.08 0.06 -0.04 1.79 1.80 3i2oA1 LYS 87 HG2 -0.06 -0.05 -0.01 -0.04 1.46 1.30 3i2oA1 LYS 87 HG3 -0.08 0.14 -0.18 -0.04 1.46 1.30 3i2oA1 LYS 87 HD2 -0.05 -0.04 0.02 -0.04 1.69 1.59 3i2oA1 LYS 87 HD3 -0.07 0.03 0.03 -0.04 1.68 1.63 3i2oA1 LYS 87 HE2 -0.05 0.06 0.01 -0.04 2.99 2.97 3i2oA1 LYS 87 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.86 3i2oA1 PRO 88 HA -0.16 0.17 0.65 -0.51 4.44 4.59 3i2oA1 PRO 88 HB2 0.01 0.03 -0.02 -0.04 2.28 2.26 3i2oA1 PRO 88 HB3 0.04 0.10 0.17 -0.04 2.02 2.29 3i2oA1 PRO 88 HG2 -0.00 -0.03 0.08 -0.04 2.03 2.03 3i2oA1 PRO 88 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 3i2oA1 PRO 88 HD2 -0.05 0.07 0.18 -0.04 3.68 3.84 3i2oA1 PRO 88 HD3 -0.06 0.10 0.19 -0.04 3.65 3.84 3i2oA1 TRP 89 H 0.12 0.24 0.09 -0.55 7.97 7.88 3i2oA1 TRP 89 HA -0.02 0.05 0.46 -0.75 4.62 4.35 3i2oA1 TRP 89 HB2 0.00 0.20 -0.13 -0.04 3.23 3.26 3i2oA1 TRP 89 HB3 -0.02 0.08 -0.20 -0.04 3.23 3.06 3i2oA1 TRP 89 HD1 0.05 0.12 -0.32 -0.04 7.22 7.03 3i2oA1 TRP 89 HE1 0.05 0.25 -0.19 -0.04 10.20 10.27 3i2oA1 TRP 89 HE3 -0.03 0.22 0.09 -0.04 7.59 7.83 3i2oA1 TRP 89 HZ2 0.00 0.05 -0.16 -0.04 7.44 7.29 3i2oA1 TRP 89 HZ3 -0.02 0.05 0.06 -0.04 7.13 7.18 3i2oA1 TRP 89 HH2 0.01 0.00 -0.03 -0.04 7.19 7.13 3i2oA1 PRO 90 HA 0.02 0.02 0.44 -0.51 4.44 4.41 3i2oA1 PRO 90 HB2 -0.04 0.01 0.09 -0.04 2.28 2.30 3i2oA1 PRO 90 HB3 -0.03 -0.03 0.16 -0.04 2.02 2.08 3i2oA1 PRO 90 HG2 0.01 0.12 0.28 -0.04 2.03 2.40 3i2oA1 PRO 90 HG3 0.03 0.01 0.15 -0.04 2.03 2.17 3i2oA1 PRO 90 HD2 0.21 0.37 0.41 -0.04 3.68 4.63 3i2oA1 PRO 90 HD3 0.24 0.09 0.27 -0.04 3.65 4.21 3i2oA1 ALA 91 H -0.03 0.06 0.13 -0.55 8.40 8.01 3i2oA1 ALA 91 HA -0.09 0.07 0.42 -0.75 4.34 3.98 3i2oA1 ALA 91 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 3i2oA1 MET 92 H -0.10 0.09 0.10 -0.55 8.47 8.00 3i2oA1 MET 92 HA -0.09 0.11 0.37 -0.75 4.52 4.16 3i2oA1 MET 92 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 3i2oA1 MET 92 HB3 0.01 -0.03 0.11 -0.04 2.03 2.09 3i2oA1 MET 92 HG2 0.25 0.02 -0.09 -0.04 2.63 2.77 3i2oA1 MET 92 HG3 0.22 0.07 -0.22 -0.04 2.56 2.60 3i2oA1 MET 92 HE3 0.23 0.00 -0.28 -0.04 2.10 2.02 3i2oA1 PRO 93 HA -0.10 0.11 0.42 -0.51 4.44 4.36 3i2oA1 PRO 93 HB2 -0.27 -0.22 0.01 -0.04 2.28 1.76 3i2oA1 PRO 93 HB3 -0.17 0.03 0.10 -0.04 2.02 1.94 3i2oA1 PRO 93 HG2 -0.99 0.07 0.02 -0.04 2.03 1.08 3i2oA1 PRO 93 HG3 -0.35 0.16 0.05 -0.04 2.03 1.85 3i2oA1 PRO 93 HD2 -0.92 -0.00 0.14 -0.04 3.68 2.85 3i2oA1 PRO 93 HD3 -0.41 0.37 0.26 -0.04 3.65 3.83 3i2oA1 GLN 94 H -0.00 0.20 0.15 -0.55 8.47 8.26 3i2oA1 GLN 94 HA 0.06 0.15 0.41 -0.75 4.36 4.22 3i2oA1 GLN 94 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 3i2oA1 GLN 94 HB3 0.03 -0.01 0.09 -0.04 2.02 2.08 3i2oA1 GLN 94 HG2 0.01 0.04 0.01 -0.04 2.40 2.41 3i2oA1 GLN 94 HG3 0.04 -0.03 -0.05 -0.04 2.39 2.31 3i2oA1 GLN 94 HE21 -0.08 0.06 -0.00 -0.04 6.97 6.91 3i2oA1 GLN 94 HE22 0.05 -0.04 0.01 -0.04 7.69 7.67 3i2oA1 SER 95 H 0.10 0.11 -0.16 -0.55 8.46 7.97 3i2oA1 SER 95 HA 0.11 0.08 0.27 -0.75 4.49 4.20 3i2oA1 SER 95 HB2 0.14 0.03 -0.07 -0.04 3.95 4.01 3i2oA1 SER 95 HB3 0.11 0.03 0.01 -0.04 3.93 4.03 3i2oA1 PHE 96 H 0.44 0.10 -0.47 -0.55 8.34 7.86 3i2oA1 PHE 96 HA 0.22 0.04 0.31 -0.75 4.62 4.44 3i2oA1 PHE 96 HB2 0.18 0.19 0.04 -0.04 3.15 3.52 3i2oA1 PHE 96 HB3 0.49 0.04 -0.11 -0.04 3.06 3.44 3i2oA1 PHE 96 HD2 0.05 -0.09 -0.11 -0.04 7.28 7.09 3i2oA1 PHE 96 HE2 -0.05 0.07 -0.07 -0.04 7.38 7.28 3i2oA1 PHE 96 HZ -0.05 0.03 -0.13 -0.04 7.32 7.14 3i2oA1 HIS 97 H 0.32 0.49 -0.16 -0.55 8.41 8.51 3i2oA1 HIS 97 HA -0.00 0.05 0.30 -0.75 4.63 4.22 3i2oA1 HIS 97 HB2 0.06 0.06 0.02 -0.04 3.26 3.37 3i2oA1 HIS 97 HB3 0.04 0.04 0.11 -0.04 3.20 3.35 3i2oA1 HIS 97 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 3i2oA1 HIS 97 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 3i2oA1 ASN 98 H 0.15 0.60 -0.14 -0.55 8.53 8.60 3i2oA1 ASN 98 HA 0.07 0.05 0.34 -0.75 4.76 4.46 3i2oA1 ASN 98 HB2 0.07 0.03 0.10 -0.04 2.88 3.03 3i2oA1 ASN 98 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.75 3i2oA1 ASN 98 HD21 0.04 -0.03 -0.05 -0.04 7.03 6.95 3i2oA1 ASN 98 HD22 0.05 -0.04 -0.08 -0.04 7.74 7.62 3i2oA1 LEU 99 H 0.02 0.50 -0.17 -0.55 8.37 8.18 3i2oA1 LEU 99 HA 0.04 0.01 0.38 -0.75 4.35 4.02 3i2oA1 LEU 99 HB2 0.01 0.09 0.13 -0.04 1.64 1.82 3i2oA1 LEU 99 HB3 -0.05 0.08 0.08 -0.04 1.64 1.70 3i2oA1 LEU 99 HG 0.00 -0.05 -0.05 -0.04 1.64 1.51 3i2oA1 LEU 99 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 3i2oA1 LEU 99 HD23 0.07 -0.02 -0.01 -0.04 0.89 0.88 3i2oA1 CYS 100 H -0.32 0.57 -0.15 -0.55 8.50 8.06 3i2oA1 CYS 100 HA -0.37 -0.01 0.36 -0.75 4.58 3.81 3i2oA1 CYS 100 HB2 -1.80 0.02 0.07 -0.04 2.97 1.21 3i2oA1 CYS 100 HB3 -0.62 0.13 0.10 -0.04 2.97 2.54 3i2oA1 GLN 101 H -0.21 0.52 -0.16 -0.55 8.47 8.07 3i2oA1 GLN 101 HA -0.09 0.10 0.37 -0.75 4.36 3.99 3i2oA1 GLN 101 HB2 -0.24 0.14 0.14 -0.04 2.15 2.16 3i2oA1 GLN 101 HB3 -0.05 0.04 0.15 -0.04 2.02 2.12 3i2oA1 GLN 101 HG2 -0.01 -0.06 -0.07 -0.04 2.40 2.23 3i2oA1 GLN 101 HG3 -0.05 0.08 0.06 -0.04 2.39 2.45 3i2oA1 GLN 101 HE21 0.21 -0.06 -0.02 -0.04 6.97 7.06 3i2oA1 GLN 101 HE22 -0.00 0.08 0.00 -0.04 7.69 7.73 3i2oA1 ARG 102 H -0.01 0.49 -0.15 -0.55 8.46 8.24 3i2oA1 ARG 102 HA 0.05 0.01 0.36 -0.75 4.34 4.01 3i2oA1 ARG 102 HB2 0.17 0.09 0.16 -0.04 1.90 2.28 3i2oA1 ARG 102 HB3 0.27 -0.05 0.03 -0.04 1.80 2.01 3i2oA1 ARG 102 HG2 0.06 -0.05 0.03 -0.04 1.67 1.67 3i2oA1 ARG 102 HG3 0.04 0.15 0.09 -0.04 1.67 1.90 3i2oA1 ARG 102 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 3i2oA1 ARG 102 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 3i2oA1 ALA 103 H -0.03 0.51 -0.20 -0.55 8.40 8.13 3i2oA1 ALA 103 HA -0.70 0.01 0.39 -0.75 4.34 3.29 3i2oA1 ALA 103 HB3 -0.26 0.01 0.04 -0.04 1.41 1.16 3i2oA1 ALA 104 H -0.11 0.66 -0.09 -0.55 8.40 8.32 3i2oA1 ALA 104 HA -0.12 -0.01 0.38 -0.75 4.34 3.84 3i2oA1 ALA 104 HB3 0.03 0.04 0.11 -0.04 1.41 1.54 3i2oA1 THR 105 H -0.03 0.57 -0.19 -0.55 8.28 8.08 3i2oA1 THR 105 HA -0.00 -0.08 0.13 -0.75 4.39 3.69 3i2oA1 THR 105 HB 0.00 0.07 0.11 -0.04 4.32 4.47 3i2oA1 THR 105 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 3i2oA1 ALA 106 H -0.09 0.48 -0.20 -0.55 8.40 8.05 3i2oA1 ALA 106 HA -0.05 0.00 0.36 -0.75 4.34 3.90 3i2oA1 ALA 106 HB3 -0.15 0.02 0.12 -0.04 1.41 1.35 3i2oA1 ALA 107 H -0.11 0.24 -0.68 -0.55 8.40 7.30 3i2oA1 ALA 107 HA -0.12 0.09 0.66 -0.75 4.34 4.21 3i2oA1 ALA 107 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 3i2oA1 GLY 108 H -0.09 0.39 -0.27 -0.55 8.43 7.92 3i2oA1 GLY 108 HA2 -0.15 -0.00 0.30 -0.51 4.01 3.65 3i2oA1 GLY 108 HA3 -0.28 0.09 0.66 -0.51 4.01 3.97 3i2oA1 TYR 109 H 0.02 0.60 -0.00 -0.55 8.29 8.35 3i2oA1 TYR 109 HA -0.03 0.15 0.82 -0.75 4.56 4.74 3i2oA1 TYR 109 HB2 -0.14 0.06 0.11 -0.04 3.06 3.05 3i2oA1 TYR 109 HB3 -0.05 -0.13 0.09 -0.04 2.98 2.86 3i2oA1 TYR 109 HD2 -0.12 -0.02 -0.10 -0.04 7.15 6.86 3i2oA1 TYR 109 HE2 -0.12 0.04 0.01 -0.04 6.85 6.74 3i2oA1 PRO 110 HA 0.04 0.15 0.46 -0.51 4.44 4.58 3i2oA1 PRO 110 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 3i2oA1 PRO 110 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 3i2oA1 PRO 110 HG2 0.01 0.02 -0.03 -0.04 2.03 1.98 3i2oA1 PRO 110 HG3 -0.01 0.04 0.00 -0.04 2.03 2.02 3i2oA1 PRO 110 HD2 -0.02 0.16 0.00 -0.04 3.68 3.78 3i2oA1 PRO 110 HD3 -0.04 0.12 -0.20 -0.04 3.65 3.48 3i2oA1 ASP 111 H 0.10 0.08 -0.31 -0.55 8.40 7.72 3i2oA1 ASP 111 HA 0.05 0.19 0.62 -0.75 4.63 4.73 3i2oA1 ASP 111 HB2 0.08 0.00 -0.02 -0.04 2.71 2.74 3i2oA1 ASP 111 HB3 0.05 -0.00 0.06 -0.04 2.70 2.77 3i2oA1 PHE 112 H 0.23 0.21 -0.39 -0.55 8.34 7.83 3i2oA1 PHE 112 HA -0.01 -0.02 0.34 -0.75 4.62 4.17 3i2oA1 PHE 112 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.11 3i2oA1 PHE 112 HB3 -0.05 0.07 0.06 -0.04 3.06 3.10 3i2oA1 PHE 112 HD2 -0.10 -0.01 -0.10 -0.04 7.28 7.02 3i2oA1 PHE 112 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.12 3i2oA1 PHE 112 HZ 0.00 0.06 -0.28 -0.04 7.32 7.05 3i2oA1 GLN 113 H -0.34 0.14 0.08 -0.55 8.47 7.80 3i2oA1 GLN 113 HA -0.26 0.20 0.77 -0.75 4.36 4.31 3i2oA1 GLN 113 HB2 -0.10 -0.03 0.15 -0.04 2.15 2.13 3i2oA1 GLN 113 HB3 -0.07 -0.02 0.04 -0.04 2.02 1.93 3i2oA1 GLN 113 HG2 -0.01 0.01 -0.04 -0.04 2.40 2.32 3i2oA1 GLN 113 HG3 -0.03 0.14 -0.37 -0.04 2.39 2.09 3i2oA1 GLN 113 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 3i2oA1 GLN 113 HE22 0.00 0.12 -0.03 -0.04 7.69 7.75 3i2oA1 PRO 114 HA -0.34 0.07 0.50 -0.51 4.44 4.16 3i2oA1 PRO 114 HB2 0.13 0.03 0.05 -0.04 2.28 2.45 3i2oA1 PRO 114 HB3 -0.19 0.01 -0.12 -0.04 2.02 1.67 3i2oA1 PRO 114 HG2 -0.05 -0.00 0.03 -0.04 2.03 1.97 3i2oA1 PRO 114 HG3 -0.14 0.02 -0.04 -0.04 2.03 1.83 3i2oA1 PRO 114 HD2 -0.36 0.15 0.09 -0.04 3.68 3.52 3i2oA1 PRO 114 HD3 -0.80 0.14 -0.24 -0.04 3.65 2.72 3i2oA1 ASP 115 H -0.07 0.34 0.46 -0.55 8.40 8.59 3i2oA1 ASP 115 HA 0.08 0.18 0.91 -0.75 4.63 5.05 3i2oA1 ASP 115 HB2 0.10 -0.06 0.24 -0.04 2.71 2.95 3i2oA1 ASP 115 HB3 0.04 0.12 0.07 -0.04 2.70 2.89 3i2oA1 ALA 116 H 0.03 0.30 0.26 -0.55 8.40 8.45 3i2oA1 ALA 116 HA -0.00 0.34 0.79 -0.75 4.34 4.71 3i2oA1 ALA 116 HB3 0.03 -0.04 -0.12 -0.04 1.41 1.25 3i2oA1 CYS 117 H -0.09 0.53 0.27 -0.55 8.50 8.67 3i2oA1 CYS 117 HA -0.21 0.29 0.86 -0.75 4.58 4.77 3i2oA1 CYS 117 HB2 -0.20 -0.03 -0.10 -0.04 2.97 2.59 3i2oA1 CYS 117 HB3 -0.05 0.02 0.12 -0.04 2.97 3.01 3i2oA1 LEU 118 H -0.11 0.51 0.26 -0.55 8.37 8.49 3i2oA1 LEU 118 HA -0.12 0.18 0.92 -0.75 4.35 4.57 3i2oA1 LEU 118 HB2 -0.02 -0.09 0.13 -0.04 1.64 1.62 3i2oA1 LEU 118 HB3 -0.09 -0.02 0.21 -0.04 1.64 1.70 3i2oA1 LEU 118 HG -0.06 0.02 -0.21 -0.04 1.64 1.35 3i2oA1 LEU 118 HD13 0.11 0.05 0.06 -0.04 0.93 1.10 3i2oA1 LEU 118 HD23 -0.41 -0.02 -0.06 -0.04 0.89 0.35 3i2oA1 ILE 119 H -0.05 0.82 0.44 -0.55 8.25 8.91 3i2oA1 ILE 119 HA 0.06 0.22 1.03 -0.75 4.18 4.74 3i2oA1 ILE 119 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 3i2oA1 ILE 119 HG12 0.11 -0.05 -0.21 -0.04 1.49 1.30 3i2oA1 ILE 119 HG13 -0.02 0.08 -0.20 -0.04 1.21 1.04 3i2oA1 ILE 119 HG23 0.27 -0.01 -0.17 -0.04 0.93 0.98 3i2oA1 ILE 119 HD13 0.06 -0.01 -0.14 -0.04 0.88 0.76 3i2oA1 ASN 120 H 0.16 0.74 0.36 -0.55 8.53 9.24 3i2oA1 ASN 120 HA 0.10 0.28 0.95 -0.75 4.76 5.34 3i2oA1 ASN 120 HB2 0.20 -0.03 0.13 -0.04 2.88 3.13 3i2oA1 ASN 120 HB3 -0.20 -0.00 -0.11 -0.04 2.79 2.44 3i2oA1 ASN 120 HD21 -0.07 -0.01 -0.13 -0.04 7.03 6.77 3i2oA1 ASN 120 HD22 0.12 -0.02 -0.14 -0.04 7.74 7.67 3i2oA1 ARG 121 H -0.10 0.85 0.38 -0.55 8.46 9.03 3i2oA1 ARG 121 HA -0.08 0.26 1.08 -0.75 4.34 4.85 3i2oA1 ARG 121 HB2 -0.93 -0.01 -0.06 -0.04 1.90 0.87 3i2oA1 ARG 121 HB3 -0.55 -0.05 0.13 -0.04 1.80 1.29 3i2oA1 ARG 121 HG2 -0.32 -0.02 -0.32 -0.04 1.67 0.96 3i2oA1 ARG 121 HG3 -0.57 0.01 -0.05 -0.04 1.67 1.02 3i2oA1 ARG 121 HD2 -0.28 -0.01 -0.09 -0.04 3.22 2.80 3i2oA1 ARG 121 HD3 -0.68 -0.00 -0.08 -0.04 3.22 2.42 3i2oA1 TYR 122 H 0.02 0.78 0.30 -0.55 8.29 8.85 3i2oA1 TYR 122 HA -0.06 0.10 0.96 -0.75 4.56 4.81 3i2oA1 TYR 122 HB2 -0.07 -0.07 0.15 -0.04 3.06 3.03 3i2oA1 TYR 122 HB3 -0.04 0.10 -0.03 -0.04 2.98 2.97 3i2oA1 TYR 122 HD2 -0.01 0.11 -0.32 -0.04 7.15 6.89 3i2oA1 TYR 122 HE2 0.03 -0.03 -0.28 -0.04 6.85 6.53 3i2oA1 ALA 123 H -0.03 0.16 0.16 -0.55 8.40 8.15 3i2oA1 ALA 123 HA -0.04 0.14 0.61 -0.75 4.34 4.29 3i2oA1 ALA 123 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 3i2oA1 PRO 124 HA 0.02 0.14 0.39 -0.51 4.44 4.48 3i2oA1 PRO 124 HB2 0.02 -0.03 0.15 -0.04 2.28 2.37 3i2oA1 PRO 124 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 3i2oA1 PRO 124 HG2 0.02 -0.04 0.18 -0.04 2.03 2.14 3i2oA1 PRO 124 HG3 0.01 0.13 0.16 -0.04 2.03 2.29 3i2oA1 PRO 124 HD2 0.00 0.02 0.24 -0.04 3.68 3.91 3i2oA1 PRO 124 HD3 -0.01 0.28 0.31 -0.04 3.65 4.18 3i2oA1 GLY 125 H 0.03 0.68 0.28 -0.55 8.43 8.87 3i2oA1 GLY 125 HA2 0.03 -0.03 0.27 -0.51 4.01 3.76 3i2oA1 GLY 125 HA3 0.02 0.08 0.44 -0.51 4.01 4.05 3i2oA1 ALA 126 H 0.06 0.54 -0.37 -0.55 8.40 8.08 3i2oA1 ALA 126 HA 0.05 0.01 0.45 -0.75 4.34 4.10 3i2oA1 ALA 126 HB3 0.07 0.00 0.03 -0.04 1.41 1.47 3i2oA1 LYS 127 H 0.07 0.13 0.20 -0.55 8.42 8.27 3i2oA1 LYS 127 HA 0.15 0.25 0.59 -0.75 4.32 4.57 3i2oA1 LYS 127 HB2 0.04 0.07 -0.01 -0.04 1.87 1.94 3i2oA1 LYS 127 HB3 0.05 0.02 -0.24 -0.04 1.79 1.58 3i2oA1 LYS 127 HG2 0.04 0.01 0.06 -0.04 1.46 1.53 3i2oA1 LYS 127 HG3 0.03 -0.08 -0.12 -0.04 1.46 1.25 3i2oA1 LYS 127 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 3i2oA1 LYS 127 HD3 0.02 0.05 -0.02 -0.04 1.68 1.69 3i2oA1 LYS 127 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 3i2oA1 LYS 127 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.89 3i2oA1 LEU 128 H 0.08 0.73 0.18 -0.55 8.37 8.82 3i2oA1 LEU 128 HA 0.03 0.06 0.81 -0.75 4.35 4.50 3i2oA1 LEU 128 HB2 0.20 0.00 -0.20 -0.04 1.64 1.61 3i2oA1 LEU 128 HB3 0.13 -0.14 0.15 -0.04 1.64 1.74 3i2oA1 LEU 128 HG -0.04 0.18 -0.06 -0.04 1.64 1.68 3i2oA1 LEU 128 HD13 -0.14 -0.02 0.04 -0.04 0.93 0.77 3i2oA1 LEU 128 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 3i2oA1 SER 129 H 0.01 0.09 0.08 -0.55 8.46 8.10 3i2oA1 SER 129 HA 0.00 0.07 0.51 -0.75 4.49 4.32 3i2oA1 SER 129 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 3i2oA1 SER 129 HB3 0.00 -0.02 0.07 -0.04 3.93 3.94 3i2oA1 LEU 130 H -0.01 0.03 0.07 -0.55 8.37 7.91 3i2oA1 LEU 130 HA -0.08 0.26 0.23 -0.75 4.35 4.02 3i2oA1 LEU 130 HB2 -0.03 -0.06 0.09 -0.04 1.64 1.60 3i2oA1 LEU 130 HB3 0.02 0.01 -0.08 -0.04 1.64 1.55 3i2oA1 LEU 130 HG -0.06 -0.07 -0.03 -0.04 1.64 1.44 3i2oA1 LEU 130 HD13 -0.11 0.00 -0.06 -0.04 0.93 0.72 3i2oA1 LEU 130 HD23 -0.09 0.01 -0.33 -0.04 0.89 0.44 3i2oA1 HIS 131 H -0.40 0.57 0.43 -0.55 8.41 8.46 3i2oA1 HIS 131 HA 0.06 0.04 0.58 -0.75 4.63 4.55 3i2oA1 HIS 131 HB2 -0.12 -0.03 0.11 -0.04 3.26 3.17 3i2oA1 HIS 131 HB3 -0.09 0.06 -0.15 -0.04 3.20 2.98 3i2oA1 HIS 131 HD2 -0.30 0.05 -0.42 -0.04 6.97 6.24 3i2oA1 HIS 131 HE1 -0.21 -0.10 -0.15 -0.04 7.75 7.25 3i2oA1 GLN 132 H -0.11 0.16 0.18 -0.55 8.47 8.16 3i2oA1 GLN 132 HA -0.28 0.35 0.80 -0.75 4.36 4.48 3i2oA1 GLN 132 HB2 -0.29 -0.11 0.03 -0.04 2.15 1.75 3i2oA1 GLN 132 HB3 -0.17 0.06 -0.16 -0.04 2.02 1.71 3i2oA1 GLN 132 HG2 -0.44 0.30 -0.31 -0.04 2.40 1.91 3i2oA1 GLN 132 HG3 -1.63 -0.17 -0.25 -0.04 2.39 0.30 3i2oA1 GLN 132 HE21 -0.06 -0.11 0.07 -0.04 6.97 6.83 3i2oA1 GLN 132 HE22 -0.14 0.79 0.12 -0.04 7.69 8.42 3i2oA1 ASP 133 H 0.04 0.39 0.05 -0.55 8.40 8.33 3i2oA1 ASP 133 HA 0.04 0.04 0.75 -0.75 4.63 4.70 3i2oA1 ASP 133 HB2 0.02 0.17 0.19 -0.04 2.71 3.05 3i2oA1 ASP 133 HB3 0.03 -0.06 0.04 -0.04 2.70 2.68 3i2oA1 LYS 134 H 0.11 0.19 -0.01 -0.55 8.42 8.15 3i2oA1 LYS 134 HA 0.08 0.25 0.76 -0.75 4.32 4.66 3i2oA1 LYS 134 HB2 0.07 0.02 0.14 -0.04 1.87 2.05 3i2oA1 LYS 134 HB3 0.03 0.06 -0.16 -0.04 1.79 1.67 3i2oA1 LYS 134 HG2 0.08 0.04 -0.13 -0.04 1.46 1.41 3i2oA1 LYS 134 HG3 0.12 0.01 -0.09 -0.04 1.46 1.46 3i2oA1 LYS 134 HD2 0.06 0.00 -0.01 -0.04 1.69 1.70 3i2oA1 LYS 134 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 3i2oA1 LYS 134 HE2 0.10 0.00 -0.00 -0.04 2.99 3.05 3i2oA1 LYS 134 HE3 0.12 -0.00 -0.01 -0.04 2.99 3.05 3i2oA1 ASP 135 H 0.22 0.07 -0.05 -0.55 8.40 8.09 3i2oA1 ASP 135 HA 0.20 0.22 0.65 -0.75 4.63 4.95 3i2oA1 ASP 135 HB2 0.40 -0.02 -0.06 -0.04 2.71 2.98 3i2oA1 ASP 135 HB3 0.27 -0.00 0.00 -0.04 2.70 2.93 3i2oA1 GLU 136 H 0.20 0.02 -0.27 -0.55 8.60 8.00 3i2oA1 GLU 136 HA 0.11 0.14 0.51 -0.75 4.29 4.30 3i2oA1 GLU 136 HB2 0.09 0.03 -0.12 -0.04 2.09 2.05 3i2oA1 GLU 136 HB3 0.05 0.15 -0.01 -0.04 1.99 2.15 3i2oA1 GLU 136 HG2 0.11 0.06 -0.10 -0.04 2.34 2.37 3i2oA1 GLU 136 HG3 0.14 -0.05 -0.16 -0.04 2.34 2.23 3i2oA1 PRO 137 HA 0.05 0.09 0.41 -0.51 4.44 4.48 3i2oA1 PRO 137 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.19 3i2oA1 PRO 137 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 3i2oA1 PRO 137 HG2 0.00 -0.03 -0.02 -0.04 2.03 1.95 3i2oA1 PRO 137 HG3 -0.01 0.03 -0.14 -0.04 2.03 1.86 3i2oA1 PRO 137 HD2 -0.03 0.10 0.26 -0.04 3.68 3.98 3i2oA1 PRO 137 HD3 0.02 0.22 0.21 -0.04 3.65 4.06 3i2oA1 ASP 138 H 0.03 0.23 -0.18 -0.55 8.40 7.94 3i2oA1 ASP 138 HA 0.03 0.16 0.93 -0.75 4.63 5.00 3i2oA1 ASP 138 HB2 0.03 0.05 -0.07 -0.04 2.71 2.68 3i2oA1 ASP 138 HB3 0.04 0.02 0.14 -0.04 2.70 2.86 3i2oA1 LEU 139 H 0.03 0.22 0.02 -0.55 8.37 8.10 3i2oA1 LEU 139 HA 0.03 0.21 0.36 -0.75 4.35 4.19 3i2oA1 LEU 139 HB2 0.02 -0.06 0.02 -0.04 1.64 1.59 3i2oA1 LEU 139 HB3 0.01 0.06 0.07 -0.04 1.64 1.74 3i2oA1 LEU 139 HG 0.04 0.02 -0.07 -0.04 1.64 1.59 3i2oA1 LEU 139 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 3i2oA1 LEU 139 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 3i2oA1 ARG 140 H 0.03 -0.04 -0.50 -0.55 8.46 7.39 3i2oA1 ARG 140 HA 0.02 0.11 0.51 -0.75 4.34 4.22 3i2oA1 ARG 140 HB2 0.04 -0.02 -0.03 -0.04 1.90 1.85 3i2oA1 ARG 140 HB3 0.04 -0.00 0.02 -0.04 1.80 1.82 3i2oA1 ARG 140 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 3i2oA1 ARG 140 HG3 0.02 -0.06 -0.06 -0.04 1.67 1.54 3i2oA1 ARG 140 HD2 0.03 0.00 -0.02 -0.04 3.22 3.19 3i2oA1 ARG 140 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3i2oA1 ALA 141 H 0.03 0.24 -0.21 -0.55 8.40 7.91 3i2oA1 ALA 141 HA 0.00 0.03 0.51 -0.75 4.34 4.13 3i2oA1 ALA 141 HB3 0.13 0.01 0.10 -0.04 1.41 1.61 3i2oA1 PRO 142 HA -0.24 0.30 0.52 -0.51 4.44 4.50 3i2oA1 PRO 142 HB2 -0.70 -0.03 -0.20 -0.04 2.28 1.31 3i2oA1 PRO 142 HB3 -0.80 -0.03 -0.07 -0.04 2.02 1.08 3i2oA1 PRO 142 HG2 -1.59 -0.03 -0.09 -0.04 2.03 0.27 3i2oA1 PRO 142 HG3 -1.78 0.02 -0.02 -0.04 2.03 0.22 3i2oA1 PRO 142 HD2 -0.31 -0.02 0.18 -0.04 3.68 3.48 3i2oA1 PRO 142 HD3 -0.56 0.19 0.22 -0.04 3.65 3.46 3i2oA1 ILE 143 H -0.14 0.43 0.21 -0.55 8.25 8.20 3i2oA1 ILE 143 HA 0.04 0.32 0.86 -0.75 4.18 4.65 3i2oA1 ILE 143 HB 0.06 0.01 0.14 -0.04 1.89 2.06 3i2oA1 ILE 143 HG12 0.09 -0.02 0.01 -0.04 1.49 1.53 3i2oA1 ILE 143 HG13 0.02 0.10 -0.22 -0.04 1.21 1.07 3i2oA1 ILE 143 HG23 0.10 -0.02 -0.22 -0.04 0.93 0.75 3i2oA1 ILE 143 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 3i2oA1 VAL 144 H 0.12 0.43 0.20 -0.55 8.24 8.45 3i2oA1 VAL 144 HA -0.15 0.20 0.98 -0.75 4.13 4.42 3i2oA1 VAL 144 HB 0.18 -0.08 0.17 -0.04 2.12 2.34 3i2oA1 VAL 144 HG13 -0.10 -0.00 -0.15 -0.04 0.97 0.67 3i2oA1 VAL 144 HG23 -0.33 0.02 -0.12 -0.04 0.95 0.48 3i2oA1 SER 145 H -0.08 0.80 0.38 -0.55 8.46 9.02 3i2oA1 SER 145 HA 0.10 0.35 1.04 -0.75 4.49 5.22 3i2oA1 SER 145 HB2 0.28 0.01 -0.01 -0.04 3.95 4.20 3i2oA1 SER 145 HB3 0.07 -0.03 0.18 -0.04 3.93 4.11 3i2oA1 VAL 146 H 0.05 0.71 0.36 -0.55 8.24 8.81 3i2oA1 VAL 146 HA -0.00 0.25 1.03 -0.75 4.13 4.66 3i2oA1 VAL 146 HB 0.02 -0.09 0.11 -0.04 2.12 2.12 3i2oA1 VAL 146 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.70 3i2oA1 VAL 146 HG23 0.14 0.01 -0.23 -0.04 0.95 0.83 3i2oA1 SER 147 H -0.01 0.71 0.22 -0.55 8.46 8.83 3i2oA1 SER 147 HA 0.05 0.28 0.92 -0.75 4.49 4.98 3i2oA1 SER 147 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 3i2oA1 SER 147 HB3 0.01 0.05 -0.21 -0.04 3.93 3.74 3i2oA1 LEU 148 H 0.08 0.81 0.32 -0.55 8.37 9.03 3i2oA1 LEU 148 HA 0.08 -0.09 0.81 -0.75 4.35 4.40 3i2oA1 LEU 148 HB2 0.23 0.01 0.02 -0.04 1.64 1.86 3i2oA1 LEU 148 HB3 0.19 -0.03 -0.02 -0.04 1.64 1.74 3i2oA1 LEU 148 HG 0.02 0.03 -0.59 -0.04 1.64 1.05 3i2oA1 LEU 148 HD13 0.03 0.00 -0.20 -0.04 0.93 0.72 3i2oA1 LEU 148 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 3i2oA1 GLY 149 H 0.25 0.03 0.13 -0.55 8.43 8.30 3i2oA1 GLY 149 HA2 -0.95 -0.12 0.31 -0.51 4.01 2.73 3i2oA1 GLY 149 HA3 -0.22 0.25 0.73 -0.51 4.01 4.26 3i2oA1 LEU 150 H -0.14 0.51 0.16 -0.55 8.37 8.36 3i2oA1 LEU 150 HA 0.01 0.03 0.33 -0.75 4.35 3.96 3i2oA1 LEU 150 HB2 -0.06 -0.03 -0.30 -0.04 1.64 1.21 3i2oA1 LEU 150 HB3 -0.01 0.17 -0.16 -0.04 1.64 1.59 3i2oA1 LEU 150 HG -0.05 -0.09 -0.30 -0.04 1.64 1.17 3i2oA1 LEU 150 HD13 -0.01 0.09 -0.32 -0.04 0.93 0.65 3i2oA1 LEU 150 HD23 0.03 -0.02 -0.39 -0.04 0.89 0.48 3i2oA1 PRO 151 HA 0.01 0.24 0.68 -0.51 4.44 4.86 3i2oA1 PRO 151 HB2 0.03 0.01 -0.06 -0.04 2.28 2.21 3i2oA1 PRO 151 HB3 0.05 -0.08 0.08 -0.04 2.02 2.03 3i2oA1 PRO 151 HG2 0.03 0.04 0.05 -0.04 2.03 2.11 3i2oA1 PRO 151 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 3i2oA1 PRO 151 HD2 0.04 0.09 0.15 -0.04 3.68 3.91 3i2oA1 PRO 151 HD3 0.07 0.08 0.16 -0.04 3.65 3.92 3i2oA1 ALA 152 H 0.00 0.55 0.32 -0.55 8.40 8.73 3i2oA1 ALA 152 HA -0.02 0.14 0.76 -0.75 4.34 4.47 3i2oA1 ALA 152 HB3 -0.13 0.03 -0.10 -0.04 1.41 1.18 3i2oA1 ILE 153 H 0.01 0.24 0.07 -0.55 8.25 8.02 3i2oA1 ILE 153 HA 0.09 0.11 0.73 -0.75 4.18 4.36 3i2oA1 ILE 153 HB 0.02 -0.03 0.12 -0.04 1.89 1.96 3i2oA1 ILE 153 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.36 3i2oA1 ILE 153 HG13 0.03 -0.04 -0.12 -0.04 1.21 1.04 3i2oA1 ILE 153 HG23 0.05 0.00 -0.20 -0.04 0.93 0.74 3i2oA1 ILE 153 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 3i2oA1 PHE 154 H 0.27 0.73 0.34 -0.55 8.34 9.12 3i2oA1 PHE 154 HA 0.06 0.22 0.84 -0.75 4.62 4.99 3i2oA1 PHE 154 HB2 0.10 -0.07 0.06 -0.04 3.15 3.20 3i2oA1 PHE 154 HB3 0.19 0.04 0.17 -0.04 3.06 3.42 3i2oA1 PHE 154 HD2 0.21 -0.06 -0.21 -0.04 7.28 7.19 3i2oA1 PHE 154 HE2 -0.36 -0.02 -0.16 -0.04 7.38 6.80 3i2oA1 PHE 154 HZ -1.14 0.04 -0.12 -0.04 7.32 6.06 3i2oA1 GLN 155 H -0.34 0.57 0.26 -0.55 8.47 8.41 3i2oA1 GLN 155 HA 0.03 0.34 1.11 -0.75 4.36 5.09 3i2oA1 GLN 155 HB2 -0.10 0.02 -0.04 -0.04 2.15 1.98 3i2oA1 GLN 155 HB3 -0.05 -0.06 -0.14 -0.04 2.02 1.73 3i2oA1 GLN 155 HG2 -0.11 0.00 -0.23 -0.04 2.40 2.03 3i2oA1 GLN 155 HG3 -0.15 -0.04 -0.12 -0.04 2.39 2.03 3i2oA1 GLN 155 HE21 -0.06 -0.01 -0.11 -0.04 6.97 6.74 3i2oA1 GLN 155 HE22 -0.09 -0.03 -0.17 -0.04 7.69 7.36 3i2oA1 PHE 156 H -0.22 0.64 0.36 -0.55 8.34 8.58 3i2oA1 PHE 156 HA -0.12 0.24 0.80 -0.75 4.62 4.78 3i2oA1 PHE 156 HB2 0.12 0.06 0.03 -0.04 3.15 3.32 3i2oA1 PHE 156 HB3 0.06 -0.02 -0.10 -0.04 3.06 2.96 3i2oA1 PHE 156 HD2 0.29 0.05 -0.21 -0.04 7.28 7.37 3i2oA1 PHE 156 HE2 0.29 0.09 -0.17 -0.04 7.38 7.54 3i2oA1 PHE 156 HZ 0.21 -0.05 -0.19 -0.04 7.32 7.24 3i2oA1 GLY 157 H 0.05 0.52 0.13 -0.55 8.43 8.59 3i2oA1 GLY 157 HA2 -0.23 0.35 0.84 -0.51 4.01 4.46 3i2oA1 GLY 157 HA3 -0.13 -0.03 0.28 -0.51 4.01 3.62 3i2oA1 GLY 158 H -0.11 0.18 0.09 -0.55 8.43 8.04 3i2oA1 GLY 158 HA2 -0.89 0.25 0.82 -0.51 4.01 3.69 3i2oA1 GLY 158 HA3 -0.21 -0.06 0.36 -0.51 4.01 3.60 3i2oA1 LEU 159 H 0.08 0.11 0.13 -0.55 8.37 8.14 3i2oA1 LEU 159 HA 0.20 0.29 0.42 -0.75 4.35 4.50 3i2oA1 LEU 159 HB2 0.12 0.04 0.07 -0.04 1.64 1.83 3i2oA1 LEU 159 HB3 0.16 0.03 0.07 -0.04 1.64 1.87 3i2oA1 LEU 159 HG 0.08 -0.03 -0.06 -0.04 1.64 1.59 3i2oA1 LEU 159 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 3i2oA1 LEU 159 HD23 0.08 -0.02 0.08 -0.04 0.89 0.99 3i2oA1 LYS 160 H 0.08 0.03 -0.11 -0.55 8.42 7.87 3i2oA1 LYS 160 HA 0.19 0.26 0.88 -0.75 4.32 4.90 3i2oA1 LYS 160 HB2 -0.01 -0.08 0.03 -0.04 1.87 1.77 3i2oA1 LYS 160 HB3 0.06 0.10 -0.00 -0.04 1.79 1.91 3i2oA1 LYS 160 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 3i2oA1 LYS 160 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 3i2oA1 LYS 160 HD2 -0.00 -0.00 -0.05 -0.04 1.69 1.60 3i2oA1 LYS 160 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 3i2oA1 LYS 160 HE2 0.01 0.03 -0.03 -0.04 2.99 2.96 3i2oA1 LYS 160 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3i2oA1 ARG 161 H -0.21 0.18 0.11 -0.55 8.46 7.98 3i2oA1 ARG 161 HA -0.67 0.12 0.35 -0.75 4.34 3.38 3i2oA1 ARG 161 HB2 -0.22 -0.05 0.12 -0.04 1.90 1.71 3i2oA1 ARG 161 HB3 -0.24 0.05 -0.07 -0.04 1.80 1.49 3i2oA1 ARG 161 HG2 -0.96 0.01 0.02 -0.04 1.67 0.70 3i2oA1 ARG 161 HG3 -0.25 0.02 0.02 -0.04 1.67 1.41 3i2oA1 ARG 161 HD2 -0.39 0.00 0.03 -0.04 3.22 2.83 3i2oA1 ARG 161 HD3 -0.71 0.02 -0.05 -0.04 3.22 2.44 3i2oA1 ASN 162 H -0.11 0.02 -0.24 -0.55 8.53 7.65 3i2oA1 ASN 162 HA -0.10 0.20 0.56 -0.75 4.76 4.67 3i2oA1 ASN 162 HB2 -0.06 -0.03 0.01 -0.04 2.88 2.76 3i2oA1 ASN 162 HB3 -0.06 0.03 0.12 -0.04 2.79 2.84 3i2oA1 ASN 162 HD21 -0.05 0.02 -0.02 -0.04 7.03 6.94 3i2oA1 ASN 162 HD22 -0.04 -0.00 -0.01 -0.04 7.74 7.65 3i2oA1 ASP 163 H -0.11 0.27 -0.47 -0.55 8.40 7.54 3i2oA1 ASP 163 HA -0.07 0.09 0.50 -0.75 4.63 4.40 3i2oA1 ASP 163 HB2 -0.10 -0.00 0.10 -0.04 2.71 2.67 3i2oA1 ASP 163 HB3 -0.12 0.12 -0.04 -0.04 2.70 2.63 3i2oA1 PRO 164 HA -0.09 -0.01 0.48 -0.51 4.44 4.30 3i2oA1 PRO 164 HB2 -0.09 0.08 -0.03 -0.04 2.28 2.21 3i2oA1 PRO 164 HB3 -0.07 -0.00 0.11 -0.04 2.02 2.02 3i2oA1 PRO 164 HG2 -0.09 0.04 0.09 -0.04 2.03 2.03 3i2oA1 PRO 164 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 3i2oA1 PRO 164 HD2 -0.07 0.00 0.22 -0.04 3.68 3.79 3i2oA1 PRO 164 HD3 -0.06 0.15 0.18 -0.04 3.65 3.89 3i2oA1 LEU 165 H -0.11 0.04 0.16 -0.55 8.37 7.91 3i2oA1 LEU 165 HA -0.21 0.30 0.64 -0.75 4.35 4.33 3i2oA1 LEU 165 HB2 -0.11 -0.08 0.08 -0.04 1.64 1.50 3i2oA1 LEU 165 HB3 -0.14 0.01 -0.08 -0.04 1.64 1.39 3i2oA1 LEU 165 HG -0.12 0.06 -0.14 -0.04 1.64 1.40 3i2oA1 LEU 165 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 3i2oA1 LEU 165 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.64 3i2oA1 LYS 166 H -0.49 0.81 0.45 -0.55 8.42 8.63 3i2oA1 LYS 166 HA -0.23 0.07 0.87 -0.75 4.32 4.28 3i2oA1 LYS 166 HB2 -1.41 0.06 0.14 -0.04 1.87 0.62 3i2oA1 LYS 166 HB3 -0.41 -0.00 0.07 -0.04 1.79 1.40 3i2oA1 LYS 166 HG2 -0.18 -0.06 -0.02 -0.04 1.46 1.16 3i2oA1 LYS 166 HG3 -0.30 0.08 -0.16 -0.04 1.46 1.03 3i2oA1 LYS 166 HD2 -0.16 0.10 0.04 -0.04 1.69 1.62 3i2oA1 LYS 166 HD3 -0.03 -0.06 0.03 -0.04 1.68 1.58 3i2oA1 LYS 166 HE2 -0.08 0.01 -0.02 -0.04 2.99 2.86 3i2oA1 LYS 166 HE3 0.05 0.05 0.04 -0.04 2.99 3.09 3i2oA1 ARG 167 H -0.08 0.12 0.17 -0.55 8.46 8.12 3i2oA1 ARG 167 HA 0.05 0.32 1.01 -0.75 4.34 4.97 3i2oA1 ARG 167 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 3i2oA1 ARG 167 HB3 0.05 -0.04 -0.04 -0.04 1.80 1.73 3i2oA1 ARG 167 HG2 -0.02 0.04 -0.15 -0.04 1.67 1.50 3i2oA1 ARG 167 HG3 -0.05 -0.01 -0.18 -0.04 1.67 1.39 3i2oA1 ARG 167 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 3i2oA1 ARG 167 HD3 -0.02 0.00 -0.08 -0.04 3.22 3.08 3i2oA1 LEU 168 H 0.25 0.54 0.22 -0.55 8.37 8.83 3i2oA1 LEU 168 HA 0.19 0.04 0.69 -0.75 4.35 4.52 3i2oA1 LEU 168 HB2 0.61 0.06 -0.31 -0.04 1.64 1.96 3i2oA1 LEU 168 HB3 0.50 0.00 0.03 -0.04 1.64 2.13 3i2oA1 LEU 168 HG 0.12 0.07 -0.19 -0.04 1.64 1.60 3i2oA1 LEU 168 HD13 0.16 -0.01 0.01 -0.04 0.93 1.04 3i2oA1 LEU 168 HD23 0.11 -0.01 -0.13 -0.04 0.89 0.82 3i2oA1 LEU 169 H 0.10 0.12 0.11 -0.55 8.37 8.15 3i2oA1 LEU 169 HA 0.09 0.21 0.74 -0.75 4.35 4.64 3i2oA1 LEU 169 HB2 0.06 -0.02 0.06 -0.04 1.64 1.69 3i2oA1 LEU 169 HB3 0.05 -0.04 0.07 -0.04 1.64 1.68 3i2oA1 LEU 169 HG 0.04 0.03 -0.19 -0.04 1.64 1.48 3i2oA1 LEU 169 HD13 0.04 0.02 -0.26 -0.04 0.93 0.69 3i2oA1 LEU 169 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 3i2oA1 LEU 170 H 0.07 0.75 0.36 -0.55 8.37 9.01 3i2oA1 LEU 170 HA 0.01 0.07 0.79 -0.75 4.35 4.47 3i2oA1 LEU 170 HB2 0.05 0.02 0.14 -0.04 1.64 1.81 3i2oA1 LEU 170 HB3 0.01 -0.00 -0.01 -0.04 1.64 1.59 3i2oA1 LEU 170 HG 0.09 0.08 -0.18 -0.04 1.64 1.59 3i2oA1 LEU 170 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.71 3i2oA1 LEU 170 HD23 -0.08 0.02 -0.12 -0.04 0.89 0.67 3i2oA1 GLU 171 H 0.02 0.11 0.03 -0.55 8.60 8.21 3i2oA1 GLU 171 HA 0.05 0.24 0.80 -0.75 4.29 4.62 3i2oA1 GLU 171 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.05 3i2oA1 GLU 171 HB3 0.09 -0.03 0.10 -0.04 1.99 2.11 3i2oA1 GLU 171 HG2 0.05 0.04 -0.15 -0.04 2.34 2.23 3i2oA1 GLU 171 HG3 0.04 -0.01 -0.24 -0.04 2.34 2.08 3i2oA1 HIS 172 H 0.17 0.20 0.05 -0.55 8.41 8.28 3i2oA1 HIS 172 HA -0.02 0.01 0.21 -0.75 4.63 4.07 3i2oA1 HIS 172 HB2 -0.10 0.32 0.19 -0.04 3.26 3.64 3i2oA1 HIS 172 HB3 0.17 -0.01 0.17 -0.04 3.20 3.49 3i2oA1 HIS 172 HD2 0.37 0.02 -0.05 -0.04 6.97 7.27 3i2oA1 HIS 172 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 3i2oA1 GLY 173 H -0.23 0.64 0.32 -0.55 8.43 8.62 3i2oA1 GLY 173 HA2 -0.18 0.02 0.22 -0.51 4.01 3.56 3i2oA1 GLY 173 HA3 -0.09 0.04 0.44 -0.51 4.01 3.89 3i2oA1 ASP 174 H -0.02 0.60 -0.16 -0.55 8.40 8.28 3i2oA1 ASP 174 HA -0.01 -0.15 0.70 -0.75 4.63 4.41 3i2oA1 ASP 174 HB2 -0.02 0.12 0.16 -0.04 2.71 2.93 3i2oA1 ASP 174 HB3 -0.06 0.08 -0.04 -0.04 2.70 2.63 3i2oA1 VAL 175 H -0.06 0.56 0.34 -0.55 8.24 8.53 3i2oA1 VAL 175 HA -0.10 0.43 1.15 -0.75 4.13 4.86 3i2oA1 VAL 175 HB -0.14 -0.01 0.21 -0.04 2.12 2.14 3i2oA1 VAL 175 HG13 -0.19 0.01 -0.14 -0.04 0.97 0.61 3i2oA1 VAL 175 HG23 0.08 -0.01 -0.09 -0.04 0.95 0.89 3i2oA1 VAL 176 H -0.26 0.64 0.33 -0.55 8.24 8.40 3i2oA1 VAL 176 HA -0.53 0.24 1.04 -0.75 4.13 4.13 3i2oA1 VAL 176 HB -1.04 -0.01 0.03 -0.04 2.12 1.05 3i2oA1 VAL 176 HG13 -1.72 0.01 -0.25 -0.04 0.97 -1.04 3i2oA1 VAL 176 HG23 -0.42 -0.01 -0.21 -0.04 0.95 0.26 3i2oA1 VAL 177 H -0.54 0.67 0.24 -0.55 8.24 8.06 3i2oA1 VAL 177 HA -0.39 0.17 0.94 -0.75 4.13 4.09 3i2oA1 VAL 177 HB -0.28 -0.01 0.26 -0.04 2.12 2.05 3i2oA1 VAL 177 HG13 -0.40 0.00 -0.13 -0.04 0.97 0.40 3i2oA1 VAL 177 HG23 -0.30 0.02 -0.15 -0.04 0.95 0.47 3i2oA1 TRP 178 H -0.23 0.71 0.20 -0.55 7.97 8.11 3i2oA1 TRP 178 HA -0.26 0.02 0.63 -0.75 4.62 4.26 3i2oA1 TRP 178 HB2 -0.24 -0.02 0.22 -0.04 3.23 3.15 3i2oA1 TRP 178 HB3 -0.26 0.09 -0.17 -0.04 3.23 2.85 3i2oA1 TRP 178 HD1 -0.22 0.03 -0.06 -0.04 7.22 6.93 3i2oA1 TRP 178 HE1 -0.39 -0.05 -0.09 -0.04 10.20 9.63 3i2oA1 TRP 178 HE3 -0.33 0.00 -0.15 -0.04 7.59 7.08 3i2oA1 TRP 178 HZ2 -1.24 -0.03 -0.13 -0.04 7.44 6.00 3i2oA1 TRP 178 HZ3 -0.52 -0.01 -0.11 -0.04 7.13 6.45 3i2oA1 TRP 178 HH2 -0.66 -0.00 -0.14 -0.04 7.19 6.34 3i2oA1 GLY 179 H -0.10 0.36 0.02 -0.55 8.43 8.17 3i2oA1 GLY 179 HA2 -0.14 0.22 0.76 -0.51 4.01 4.35 3i2oA1 GLY 179 HA3 -0.06 0.06 0.30 -0.51 4.01 3.80 3i2oA1 GLY 180 H 0.03 0.20 0.12 -0.55 8.43 8.23 3i2oA1 GLY 180 HA2 -0.00 0.06 0.35 -0.51 4.01 3.91 3i2oA1 GLY 180 HA3 -0.03 -0.06 0.38 -0.51 4.01 3.80 3i2oA1 GLU 181 H -0.08 0.12 0.13 -0.55 8.60 8.23 3i2oA1 GLU 181 HA -0.08 0.07 0.41 -0.75 4.29 3.94 3i2oA1 GLU 181 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 3i2oA1 GLU 181 HB3 -0.12 0.09 0.13 -0.04 1.99 2.05 3i2oA1 GLU 181 HG2 0.23 0.01 -0.02 -0.04 2.34 2.52 3i2oA1 GLU 181 HG3 0.09 -0.00 0.06 -0.04 2.34 2.44 3i2oA1 SER 182 H -0.32 0.51 0.08 -0.55 8.46 8.18 3i2oA1 SER 182 HA -1.79 0.00 0.24 -0.75 4.49 2.19 3i2oA1 SER 182 HB2 0.05 -0.04 -0.04 -0.04 3.95 3.88 3i2oA1 SER 182 HB3 -0.24 -0.02 -0.17 -0.04 3.93 3.47 3i2oA1 ARG 183 H -0.18 0.29 -0.85 -0.55 8.46 7.17 3i2oA1 ARG 183 HA -0.10 0.02 0.27 -0.75 4.34 3.78 3i2oA1 ARG 183 HB2 -0.07 -0.07 -0.31 -0.04 1.90 1.41 3i2oA1 ARG 183 HB3 -0.08 0.22 -0.14 -0.04 1.80 1.77 3i2oA1 ARG 183 HG2 -0.05 0.20 -0.11 -0.04 1.67 1.67 3i2oA1 ARG 183 HG3 -0.04 -0.06 -0.16 -0.04 1.67 1.37 3i2oA1 ARG 183 HD2 -0.06 -0.10 0.09 -0.04 3.22 3.11 3i2oA1 ARG 183 HD3 -0.07 -0.01 0.07 -0.04 3.22 3.18 3i2oA1 LEU 184 H -0.14 0.35 -0.31 -0.55 8.37 7.73 3i2oA1 LEU 184 HA -0.03 0.15 0.63 -0.75 4.35 4.35 3i2oA1 LEU 184 HB2 0.03 0.10 0.06 -0.04 1.64 1.78 3i2oA1 LEU 184 HB3 0.05 -0.08 0.07 -0.04 1.64 1.65 3i2oA1 LEU 184 HG 0.03 -0.09 -0.01 -0.04 1.64 1.52 3i2oA1 LEU 184 HD13 0.01 0.00 -0.02 -0.04 0.93 0.88 3i2oA1 LEU 184 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 3i2oA1 PHE 185 H -0.01 0.21 -0.43 -0.55 8.34 7.56 3i2oA1 PHE 185 HA 0.05 0.04 0.15 -0.75 4.62 4.11 3i2oA1 PHE 185 HB2 -0.09 0.17 -0.01 -0.04 3.15 3.17 3i2oA1 PHE 185 HB3 0.10 0.03 -0.19 -0.04 3.06 2.95 3i2oA1 PHE 185 HD2 0.11 -0.03 -0.19 -0.04 7.28 7.13 3i2oA1 PHE 185 HE2 0.18 -0.07 -0.01 -0.04 7.38 7.44 3i2oA1 PHE 185 HZ 0.13 -0.12 -0.00 -0.04 7.32 7.28 3i2oA1 TYR 186 H 0.25 0.32 0.12 -0.55 8.29 8.43 3i2oA1 TYR 186 HA -0.08 0.16 0.39 -0.75 4.56 4.27 3i2oA1 TYR 186 HB2 -0.05 -0.04 0.07 -0.04 3.06 2.99 3i2oA1 TYR 186 HB3 -0.10 -0.05 -0.10 -0.04 2.98 2.70 3i2oA1 TYR 186 HD2 -0.05 0.07 -0.34 -0.04 7.15 6.79 3i2oA1 TYR 186 HE2 0.01 0.06 -0.08 -0.04 6.85 6.79 3i2oA1 HIS 187 H -0.57 0.69 0.40 -0.55 8.41 8.39 3i2oA1 HIS 187 HA -0.25 0.20 0.79 -0.75 4.63 4.61 3i2oA1 HIS 187 HB2 -0.92 -0.03 0.09 -0.04 3.26 2.37 3i2oA1 HIS 187 HB3 -0.28 0.02 -0.18 -0.04 3.20 2.71 3i2oA1 HIS 187 HD2 -0.21 -0.06 -0.23 -0.04 6.97 6.43 3i2oA1 HIS 187 HE1 -0.31 -0.21 -0.02 -0.04 7.75 7.17 3i2oA1 GLY 188 H -0.57 0.57 0.35 -0.55 8.43 8.24 3i2oA1 GLY 188 HA2 -0.09 0.08 0.42 -0.51 4.01 3.91 3i2oA1 GLY 188 HA3 -0.12 0.04 0.17 -0.51 4.01 3.59 3i2oA1 ILE 189 H 0.00 0.64 0.32 -0.55 8.25 8.66 3i2oA1 ILE 189 HA -0.05 0.24 1.00 -0.75 4.18 4.62 3i2oA1 ILE 189 HB 0.12 -0.13 0.05 -0.04 1.89 1.89 3i2oA1 ILE 189 HG12 0.10 -0.06 -0.38 -0.04 1.49 1.10 3i2oA1 ILE 189 HG13 -0.05 -0.02 -0.17 -0.04 1.21 0.93 3i2oA1 ILE 189 HG23 -0.24 0.07 -0.17 -0.04 0.93 0.54 3i2oA1 ILE 189 HD13 0.13 0.01 -0.12 -0.04 0.88 0.86 3i2oA1 GLN 190 H -0.02 0.52 0.22 -0.55 8.47 8.65 3i2oA1 GLN 190 HA -0.00 0.05 0.45 -0.75 4.36 4.11 3i2oA1 GLN 190 HB2 -0.00 -0.05 0.11 -0.04 2.15 2.17 3i2oA1 GLN 190 HB3 -0.00 0.05 0.05 -0.04 2.02 2.08 3i2oA1 GLN 190 HG2 -0.02 0.00 -0.04 -0.04 2.40 2.30 3i2oA1 GLN 190 HG3 -0.02 0.00 -0.08 -0.04 2.39 2.25 3i2oA1 GLN 190 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 3i2oA1 GLN 190 HE22 -0.03 0.00 -0.13 -0.04 7.69 7.49 3i2oA1 PRO 191 HA 0.04 0.22 0.10 -0.51 4.44 4.29 3i2oA1 PRO 191 HB2 0.01 -0.06 0.03 -0.04 2.28 2.22 3i2oA1 PRO 191 HB3 0.02 0.11 0.02 -0.04 2.02 2.13 3i2oA1 PRO 191 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 3i2oA1 PRO 191 HG3 0.02 0.08 0.03 -0.04 2.03 2.11 3i2oA1 PRO 191 HD2 0.00 0.04 0.15 -0.04 3.68 3.84 3i2oA1 PRO 191 HD3 0.01 0.09 0.16 -0.04 3.65 3.86 3i2oA1 LEU 192 H 0.05 0.49 0.07 -0.55 8.37 8.43 3i2oA1 LEU 192 HA -0.01 0.03 0.52 -0.75 4.35 4.14 3i2oA1 LEU 192 HB2 0.03 0.09 0.08 -0.04 1.64 1.80 3i2oA1 LEU 192 HB3 0.05 -0.11 0.10 -0.04 1.64 1.64 3i2oA1 LEU 192 HG -0.00 0.19 -0.21 -0.04 1.64 1.58 3i2oA1 LEU 192 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 3i2oA1 LEU 192 HD23 0.02 -0.06 -0.31 -0.04 0.89 0.50 3i2oA1 LYS 193 H 0.01 0.14 0.19 -0.55 8.42 8.20 3i2oA1 LYS 193 HA 0.02 0.00 0.49 -0.75 4.32 4.07 3i2oA1 LYS 193 HB2 0.02 0.01 0.10 -0.04 1.87 1.95 3i2oA1 LYS 193 HB3 0.02 0.06 0.06 -0.04 1.79 1.88 3i2oA1 LYS 193 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 3i2oA1 LYS 193 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 3i2oA1 LYS 193 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 3i2oA1 LYS 193 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 3i2oA1 LYS 193 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 3i2oA1 LYS 193 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3i2oA1 ALA 194 H 0.02 0.05 0.18 -0.55 8.40 8.11 3i2oA1 ALA 194 HA 0.03 0.11 0.56 -0.75 4.34 4.28 3i2oA1 ALA 194 HB3 0.03 -0.00 0.13 -0.04 1.41 1.52 3i2oA1 GLY 195 H 0.05 0.32 0.25 -0.55 8.43 8.50 3i2oA1 GLY 195 HA2 0.08 0.01 0.30 -0.51 4.01 3.89 3i2oA1 GLY 195 HA3 0.07 0.09 0.44 -0.51 4.01 4.10 3i2oA1 PHE 196 H 0.16 0.19 0.19 -0.55 8.34 8.32 3i2oA1 PHE 196 HA 0.03 0.46 1.10 -0.75 4.62 5.45 3i2oA1 PHE 196 HB2 0.01 0.01 -0.08 -0.04 3.15 3.04 3i2oA1 PHE 196 HB3 -0.00 -0.05 0.06 -0.04 3.06 3.03 3i2oA1 PHE 196 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.18 3i2oA1 PHE 196 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.25 3i2oA1 PHE 196 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 3i2oA1 HIS 197 H -0.89 0.56 0.19 -0.55 8.41 7.72 3i2oA1 HIS 197 HA -0.33 0.22 0.73 -0.75 4.63 4.51 3i2oA1 HIS 197 HB2 -0.19 0.14 -0.28 -0.04 3.26 2.89 3i2oA1 HIS 197 HB3 -0.28 -0.17 -0.01 -0.04 3.20 2.71 3i2oA1 HIS 197 HD2 -0.10 0.13 -0.05 -0.04 6.97 6.90 3i2oA1 HIS 197 HE1 -0.77 0.03 0.02 -0.04 7.75 6.99 3i2oA1 PRO 198 HA -0.21 0.13 0.45 -0.51 4.44 4.30 3i2oA1 PRO 198 HB2 -0.06 0.06 0.03 -0.04 2.28 2.27 3i2oA1 PRO 198 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 3i2oA1 PRO 198 HG2 -0.44 -0.02 0.09 -0.04 2.03 1.62 3i2oA1 PRO 198 HG3 -0.20 0.08 0.08 -0.04 2.03 1.96 3i2oA1 PRO 198 HD2 -1.00 0.12 0.23 -0.04 3.68 2.99 3i2oA1 PRO 198 HD3 -0.23 0.18 0.10 -0.04 3.65 3.66 3i2oA1 LEU 199 H 0.14 0.01 -0.28 -0.55 8.37 7.69 3i2oA1 LEU 199 HA 0.03 0.28 0.82 -0.75 4.35 4.72 3i2oA1 LEU 199 HB2 0.10 -0.06 0.01 -0.04 1.64 1.65 3i2oA1 LEU 199 HB3 0.08 0.04 0.00 -0.04 1.64 1.73 3i2oA1 LEU 199 HG -0.01 -0.04 -0.07 -0.04 1.64 1.48 3i2oA1 LEU 199 HD13 0.06 -0.00 -0.07 -0.04 0.93 0.88 3i2oA1 LEU 199 HD23 0.01 0.04 -0.09 -0.04 0.89 0.81 3i2oA1 THR 200 H 0.06 0.02 -0.06 -0.55 8.28 7.74 3i2oA1 THR 200 HA 0.10 0.29 0.92 -0.75 4.39 4.94 3i2oA1 THR 200 HB -0.15 0.02 0.02 -0.04 4.32 4.17 3i2oA1 THR 200 HG23 0.11 -0.01 -0.23 -0.04 1.22 1.04 3i2oA1 ILE 201 H -0.17 0.32 -0.01 -0.55 8.25 7.84 3i2oA1 ILE 201 HA -0.28 0.08 0.45 -0.75 4.18 3.68 3i2oA1 ILE 201 HB 0.02 0.12 0.13 -0.04 1.89 2.12 3i2oA1 ILE 201 HG12 0.04 -0.02 -0.34 -0.04 1.49 1.13 3i2oA1 ILE 201 HG13 0.08 0.01 -0.08 -0.04 1.21 1.19 3i2oA1 ILE 201 HG23 0.15 0.00 -0.04 -0.04 0.93 1.00 3i2oA1 ILE 201 HD13 0.16 0.01 -0.01 -0.04 0.88 1.00 3i2oA1 ASP 202 H -0.04 0.38 0.28 -0.55 8.40 8.47 3i2oA1 ASP 202 HA -0.01 0.28 0.96 -0.75 4.63 5.10 3i2oA1 ASP 202 HB2 0.02 -0.00 0.26 -0.04 2.71 2.94 3i2oA1 ASP 202 HB3 0.07 0.01 -0.03 -0.04 2.70 2.71 3i2oA1 CYS 203 H -0.13 0.10 -0.06 -0.55 8.50 7.86 3i2oA1 CYS 203 HA -0.10 0.35 0.96 -0.75 4.58 5.03 3i2oA1 CYS 203 HB2 -0.27 0.11 0.07 -0.04 2.97 2.84 3i2oA1 CYS 203 HB3 -0.17 -0.03 -0.19 -0.04 2.97 2.53 3i2oA1 ARG 204 H -0.13 0.52 0.33 -0.55 8.46 8.63 3i2oA1 ARG 204 HA -0.14 0.13 1.04 -0.75 4.34 4.62 3i2oA1 ARG 204 HB2 -0.07 0.08 -0.05 -0.04 1.90 1.82 3i2oA1 ARG 204 HB3 -0.01 -0.07 0.06 -0.04 1.80 1.75 3i2oA1 ARG 204 HG2 0.04 -0.03 -0.37 -0.04 1.67 1.27 3i2oA1 ARG 204 HG3 -0.03 0.08 -0.05 -0.04 1.67 1.62 3i2oA1 ARG 204 HD2 -0.14 0.10 -0.22 -0.04 3.22 2.93 3i2oA1 ARG 204 HD3 -0.44 -0.08 -0.19 -0.04 3.22 2.47 3i2oA1 TYR 205 H 0.07 0.62 0.32 -0.55 8.29 8.74 3i2oA1 TYR 205 HA 0.11 0.42 1.12 -0.75 4.56 5.46 3i2oA1 TYR 205 HB2 0.06 -0.13 0.04 -0.04 3.06 2.98 3i2oA1 TYR 205 HB3 0.11 0.03 -0.00 -0.04 2.98 3.07 3i2oA1 TYR 205 HD2 0.05 0.03 -0.10 -0.04 7.15 7.09 3i2oA1 TYR 205 HE2 -0.14 0.01 -0.09 -0.04 6.85 6.60 3i2oA1 ASN 206 H 0.29 0.59 0.31 -0.55 8.53 9.17 3i2oA1 ASN 206 HA 0.12 0.33 0.87 -0.75 4.76 5.32 3i2oA1 ASN 206 HB2 0.19 0.01 -0.13 -0.04 2.88 2.90 3i2oA1 ASN 206 HB3 0.29 -0.05 0.01 -0.04 2.79 2.99 3i2oA1 ASN 206 HD21 0.09 -0.08 -0.24 -0.04 7.03 6.76 3i2oA1 ASN 206 HD22 0.07 -0.01 -0.23 -0.04 7.74 7.53 3i2oA1 LEU 207 H 0.01 0.62 0.31 -0.55 8.37 8.77 3i2oA1 LEU 207 HA -0.11 0.33 0.98 -0.75 4.35 4.79 3i2oA1 LEU 207 HB2 -0.15 -0.07 0.12 -0.04 1.64 1.49 3i2oA1 LEU 207 HB3 -0.54 0.01 -0.01 -0.04 1.64 1.06 3i2oA1 LEU 207 HG -0.11 0.04 -0.10 -0.04 1.64 1.43 3i2oA1 LEU 207 HD13 -0.66 -0.02 -0.11 -0.04 0.93 0.10 3i2oA1 LEU 207 HD23 -0.09 0.01 -0.18 -0.04 0.89 0.59 3i2oA1 THR 208 H -0.17 0.60 0.25 -0.55 8.28 8.42 3i2oA1 THR 208 HA 0.04 0.35 1.02 -0.75 4.39 5.04 3i2oA1 THR 208 HB 0.02 0.02 -0.07 -0.04 4.32 4.25 3i2oA1 THR 208 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.07 3i2oA1 PHE 209 H 0.30 0.72 0.26 -0.55 8.34 9.06 3i2oA1 PHE 209 HA 0.08 0.23 0.95 -0.75 4.62 5.12 3i2oA1 PHE 209 HB2 0.17 -0.07 0.22 -0.04 3.15 3.43 3i2oA1 PHE 209 HB3 0.15 0.01 0.05 -0.04 3.06 3.23 3i2oA1 PHE 209 HD2 0.03 0.13 -0.05 -0.04 7.28 7.35 3i2oA1 PHE 209 HE2 0.04 -0.05 -0.17 -0.04 7.38 7.16 3i2oA1 PHE 209 HZ -0.31 -0.10 -0.05 -0.04 7.32 6.82 3i2oA1 ARG 210 H 0.15 0.69 0.41 -0.55 8.46 9.16 3i2oA1 ARG 210 HA 0.30 0.32 0.94 -0.75 4.34 5.14 3i2oA1 ARG 210 HB2 0.09 -0.10 -0.11 -0.04 1.90 1.74 3i2oA1 ARG 210 HB3 0.09 0.06 -0.16 -0.04 1.80 1.75 3i2oA1 ARG 210 HG2 0.16 0.03 -0.17 -0.04 1.67 1.65 3i2oA1 ARG 210 HG3 0.13 0.07 -0.62 -0.04 1.67 1.22 3i2oA1 ARG 210 HD2 0.11 0.07 -0.15 -0.04 3.22 3.20 3i2oA1 ARG 210 HD3 0.33 -0.07 -0.15 -0.04 3.22 3.29 3i2oA1 GLN 211 H 0.15 0.40 0.04 -0.55 8.47 8.51 3i2oA1 GLN 211 HA -0.11 -0.00 0.79 -0.75 4.36 4.28 3i2oA1 GLN 211 HB2 0.20 0.07 0.08 -0.04 2.15 2.45 3i2oA1 GLN 211 HB3 0.04 0.03 0.16 -0.04 2.02 2.21 3i2oA1 GLN 211 HG2 -0.07 0.01 0.04 -0.04 2.40 2.35 3i2oA1 GLN 211 HG3 -0.25 0.16 -0.01 -0.04 2.39 2.25 3i2oA1 GLN 211 HE21 0.11 -0.01 -0.02 -0.04 6.97 7.01 3i2oA1 GLN 211 HE22 0.06 0.00 0.01 -0.04 7.69 7.73 3i2oA1 ALA 212 H -0.16 0.05 0.01 -0.55 8.40 7.75 3i2oA1 ALA 212 HA -0.29 0.24 0.93 -0.75 4.34 4.46 3i2oA1 ALA 212 HB3 -0.91 0.00 -0.15 -0.04 1.41 0.31 3i2oA1 GLY 213 H -0.10 -0.01 -0.03 -0.55 8.43 7.74 3i2oA1 GLY 213 HA2 -0.04 0.17 0.30 -0.51 4.01 3.94 3i2oA1 GLY 213 HA3 -0.04 0.05 0.16 -0.51 4.01 3.67