============================================================================= 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. TRP 23 1.040 75.023 26.834 7.822 -99.200 -91.000 TRP6 23 1.020 74.874 27.339 10.135 -99.200 -91.000 HIS 24 0.900 71.338 26.864 0.872 -99.200 -91.000 PHE 32 1.000 78.983 14.278 10.632 -99.200 -91.000 PHE 48 1.000 68.309 6.923 13.529 -99.200 -91.000 TYR 67 0.840 63.998 6.172 18.869 -99.200 -91.000 TYR 100 0.840 76.143 19.932 19.259 -99.200 -91.000 TYR 111 0.840 87.108 16.457 16.113 -99.200 -91.000 HIS 114 0.900 84.666 28.677 15.141 -99.200 -91.000 TRP 124 1.040 72.669 31.563 19.982 -99.200 -91.000 TRP6 124 1.020 70.386 31.958 20.430 -99.200 -91.000 PHE 125 1.000 79.194 23.665 20.346 -99.200 -91.000 TYR 128 0.840 83.535 27.394 22.080 -99.200 -91.000 TYR 131 0.840 83.512 24.207 30.700 -99.200 -91.000 TRP 133 1.040 87.596 25.191 25.365 -99.200 -91.000 TRP6 133 1.020 86.967 22.926 25.161 -99.200 -91.000 HIS 138 0.900 94.613 27.698 12.200 -99.200 -91.000 TYR 141 0.840 88.662 24.060 4.313 -99.200 -91.000 HIS 149 0.900 77.585 32.113 3.943 -99.200 -91.000 TYR 151 0.840 84.267 26.306 4.321 -99.200 -91.000 PHE 153 1.000 88.223 20.898 12.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ia5A1 MET 1 HA 0.02 0.07 0.22 -0.75 4.52 4.08 3ia5A1 MET 1 HB2 0.01 0.03 -0.03 -0.04 2.15 2.12 3ia5A1 MET 1 HB3 0.02 -0.14 -0.12 -0.04 2.03 1.75 3ia5A1 MET 1 HG2 0.02 0.06 -0.29 -0.04 2.63 2.39 3ia5A1 MET 1 HG3 0.02 0.15 -0.50 -0.04 2.56 2.18 3ia5A1 MET 1 HE3 0.01 0.02 -0.17 -0.04 2.10 1.92 3ia5A1 ILE 2 H 0.03 0.93 0.39 -0.55 8.25 9.06 3ia5A1 ILE 2 HA 0.04 0.06 0.81 -0.75 4.18 4.34 3ia5A1 ILE 2 HB 0.06 -0.01 0.18 -0.04 1.89 2.08 3ia5A1 ILE 2 HG12 0.05 -0.03 0.04 -0.04 1.49 1.51 3ia5A1 ILE 2 HG13 0.04 0.08 0.08 -0.04 1.21 1.37 3ia5A1 ILE 2 HG23 0.10 -0.03 -0.16 -0.04 0.93 0.80 3ia5A1 ILE 2 HD13 0.05 -0.03 -0.02 -0.04 0.88 0.85 3ia5A1 VAL 3 H 0.06 0.18 0.26 -0.55 8.24 8.19 3ia5A1 VAL 3 HA 0.06 0.18 1.00 -0.75 4.13 4.61 3ia5A1 VAL 3 HB 0.06 0.12 0.29 -0.04 2.12 2.54 3ia5A1 VAL 3 HG13 0.07 -0.04 -0.20 -0.04 0.97 0.76 3ia5A1 VAL 3 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 3ia5A1 SER 4 H 0.08 0.72 0.35 -0.55 8.46 9.05 3ia5A1 SER 4 HA 0.18 0.19 1.10 -0.75 4.49 5.21 3ia5A1 SER 4 HB2 0.05 0.09 0.04 -0.04 3.95 4.09 3ia5A1 SER 4 HB3 0.27 -0.00 -0.04 -0.04 3.93 4.12 3ia5A1 MET 5 H 0.18 0.56 0.40 -0.55 8.47 9.07 3ia5A1 MET 5 HA 0.19 0.20 1.03 -0.75 4.52 5.18 3ia5A1 MET 5 HB2 0.23 -0.04 0.10 -0.04 2.15 2.39 3ia5A1 MET 5 HB3 0.36 -0.02 0.08 -0.04 2.03 2.41 3ia5A1 MET 5 HG2 0.17 0.06 -0.33 -0.04 2.63 2.50 3ia5A1 MET 5 HG3 0.18 0.07 -0.11 -0.04 2.56 2.65 3ia5A1 MET 5 HE3 0.01 0.03 -0.02 -0.04 2.10 2.07 3ia5A1 ILE 6 H 0.26 0.76 0.32 -0.55 8.25 9.04 3ia5A1 ILE 6 HA 0.10 0.29 1.13 -0.75 4.18 4.94 3ia5A1 ILE 6 HB -0.11 -0.01 -0.10 -0.04 1.89 1.63 3ia5A1 ILE 6 HG12 0.25 -0.07 -0.23 -0.04 1.49 1.40 3ia5A1 ILE 6 HG13 0.19 0.16 0.09 -0.04 1.21 1.61 3ia5A1 ILE 6 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 3ia5A1 ILE 6 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.72 3ia5A1 ALA 7 H -0.03 0.66 0.37 -0.55 8.40 8.86 3ia5A1 ALA 7 HA 0.18 0.11 0.67 -0.75 4.34 4.54 3ia5A1 ALA 7 HB3 -0.34 0.01 -0.15 -0.04 1.41 0.89 3ia5A1 ALA 8 H 0.14 0.23 0.19 -0.55 8.40 8.42 3ia5A1 ALA 8 HA -0.04 0.17 0.99 -0.75 4.34 4.70 3ia5A1 ALA 8 HB3 0.22 0.00 0.05 -0.04 1.41 1.64 3ia5A1 LEU 9 H -0.19 0.69 0.29 -0.55 8.37 8.61 3ia5A1 LEU 9 HA 0.10 0.27 0.80 -0.75 4.35 4.76 3ia5A1 LEU 9 HB2 -0.25 -0.04 -0.03 -0.04 1.64 1.28 3ia5A1 LEU 9 HB3 -0.02 0.12 -0.07 -0.04 1.64 1.62 3ia5A1 LEU 9 HG 0.04 0.06 -0.16 -0.04 1.64 1.54 3ia5A1 LEU 9 HD13 -0.63 0.02 -0.39 -0.04 0.93 -0.12 3ia5A1 LEU 9 HD23 -0.18 -0.02 -0.10 -0.04 0.89 0.55 3ia5A1 ALA 10 H -0.04 0.51 0.20 -0.55 8.40 8.52 3ia5A1 ALA 10 HA -0.34 0.22 0.87 -0.75 4.34 4.34 3ia5A1 ALA 10 HB3 -0.10 0.04 0.13 -0.04 1.41 1.44 3ia5A1 ASN 11 H -0.06 0.52 0.36 -0.55 8.53 8.81 3ia5A1 ASN 11 HA 0.02 -0.00 0.48 -0.75 4.76 4.50 3ia5A1 ASN 11 HB2 0.02 0.05 0.17 -0.04 2.88 3.08 3ia5A1 ASN 11 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 3ia5A1 ASN 11 HD21 -0.02 -0.01 -0.15 -0.04 7.03 6.81 3ia5A1 ASN 11 HD22 -0.00 -0.00 -0.21 -0.04 7.74 7.48 3ia5A1 ASN 12 H 0.06 0.13 0.18 -0.55 8.53 8.35 3ia5A1 ASN 12 HA 0.09 0.02 0.34 -0.75 4.76 4.46 3ia5A1 ASN 12 HB2 0.15 0.19 -0.27 -0.04 2.88 2.91 3ia5A1 ASN 12 HB3 0.15 0.01 0.17 -0.04 2.79 3.07 3ia5A1 ASN 12 HD21 0.03 0.01 -0.05 -0.04 7.03 6.98 3ia5A1 ASN 12 HD22 0.07 0.04 -0.15 -0.04 7.74 7.66 3ia5A1 ARG 13 H 0.16 0.31 -0.39 -0.55 8.46 7.98 3ia5A1 ARG 13 HA 0.22 0.03 0.20 -0.75 4.34 4.04 3ia5A1 ARG 13 HB2 0.34 0.16 -0.33 -0.04 1.90 2.03 3ia5A1 ARG 13 HB3 0.41 0.07 0.10 -0.04 1.80 2.34 3ia5A1 ARG 13 HG2 0.38 0.01 -0.09 -0.04 1.67 1.93 3ia5A1 ARG 13 HG3 0.19 -0.10 -0.14 -0.04 1.67 1.57 3ia5A1 ARG 13 HD2 -0.04 -0.12 -0.06 -0.04 3.22 2.96 3ia5A1 ARG 13 HD3 0.03 -0.03 -0.13 -0.04 3.22 3.05 3ia5A1 VAL 14 H 0.20 0.31 -0.48 -0.55 8.24 7.73 3ia5A1 VAL 14 HA -0.40 0.06 0.51 -0.75 4.13 3.55 3ia5A1 VAL 14 HB 0.09 -0.05 0.05 -0.04 2.12 2.17 3ia5A1 VAL 14 HG13 -0.16 0.00 -0.11 -0.04 0.97 0.66 3ia5A1 VAL 14 HG23 0.02 0.07 -0.05 -0.04 0.95 0.95 3ia5A1 ILE 15 H -0.13 0.55 0.54 -0.55 8.25 8.65 3ia5A1 ILE 15 HA 0.37 0.27 1.07 -0.75 4.18 5.13 3ia5A1 ILE 15 HB 0.19 -0.01 0.13 -0.04 1.89 2.17 3ia5A1 ILE 15 HG12 0.11 0.00 -0.35 -0.04 1.49 1.21 3ia5A1 ILE 15 HG13 0.06 -0.05 -0.38 -0.04 1.21 0.80 3ia5A1 ILE 15 HG23 0.26 0.07 -0.09 -0.04 0.93 1.13 3ia5A1 ILE 15 HD13 0.35 -0.02 -0.23 -0.04 0.88 0.94 3ia5A1 GLY 16 H -0.24 0.32 0.36 -0.55 8.43 8.33 3ia5A1 GLY 16 HA2 -0.27 0.37 0.78 -0.51 4.01 4.38 3ia5A1 GLY 16 HA3 -0.17 -0.10 0.22 -0.51 4.01 3.46 3ia5A1 LEU 17 H -0.22 0.99 0.30 -0.55 8.37 8.90 3ia5A1 LEU 17 HA -0.17 -0.10 0.62 -0.75 4.35 3.95 3ia5A1 LEU 17 HB2 -0.15 0.15 -0.04 -0.04 1.64 1.56 3ia5A1 LEU 17 HB3 -0.15 0.07 0.05 -0.04 1.64 1.58 3ia5A1 LEU 17 HG -0.08 0.02 -0.17 -0.04 1.64 1.37 3ia5A1 LEU 17 HD13 -0.08 -0.06 -0.11 -0.04 0.93 0.63 3ia5A1 LEU 17 HD23 -0.05 0.06 -0.10 -0.04 0.89 0.77 3ia5A1 ASP 18 H -0.09 0.13 0.07 -0.55 8.40 7.96 3ia5A1 ASP 18 HA -0.06 0.03 0.32 -0.75 4.63 4.16 3ia5A1 ASP 18 HB2 -0.07 0.14 -0.18 -0.04 2.71 2.56 3ia5A1 ASP 18 HB3 -0.05 0.05 0.16 -0.04 2.70 2.81 3ia5A1 ASN 19 H -0.09 -0.03 -0.27 -0.55 8.53 7.60 3ia5A1 ASN 19 HA -0.08 -0.08 0.21 -0.75 4.76 4.05 3ia5A1 ASN 19 HB2 -0.06 0.23 0.09 -0.04 2.88 3.10 3ia5A1 ASN 19 HB3 -0.06 -0.03 0.16 -0.04 2.79 2.82 3ia5A1 ASN 19 HD21 -0.03 -0.01 -0.12 -0.04 7.03 6.83 3ia5A1 ASN 19 HD22 -0.04 0.18 -0.27 -0.04 7.74 7.57 3ia5A1 LYS 20 H -0.15 0.39 -0.26 -0.55 8.42 7.84 3ia5A1 LYS 20 HA -0.17 0.08 0.42 -0.75 4.32 3.89 3ia5A1 LYS 20 HB2 -0.19 -0.02 0.15 -0.04 1.87 1.76 3ia5A1 LYS 20 HB3 -0.13 0.10 -0.16 -0.04 1.79 1.55 3ia5A1 LYS 20 HG2 -0.18 0.08 -0.18 -0.04 1.46 1.14 3ia5A1 LYS 20 HG3 -0.23 0.12 -0.30 -0.04 1.46 1.00 3ia5A1 LYS 20 HD2 -0.11 -0.01 -0.06 -0.04 1.69 1.46 3ia5A1 LYS 20 HD3 -0.10 0.08 -0.10 -0.04 1.68 1.51 3ia5A1 LYS 20 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.77 3ia5A1 LYS 20 HE3 -0.11 -0.03 -0.12 -0.04 2.99 2.69 3ia5A1 MET 21 H -0.35 0.15 0.15 -0.55 8.47 7.87 3ia5A1 MET 21 HA -0.80 0.21 0.70 -0.75 4.52 3.88 3ia5A1 MET 21 HB2 -0.71 -0.01 0.18 -0.04 2.15 1.57 3ia5A1 MET 21 HB3 -1.90 0.02 0.00 -0.04 2.03 0.11 3ia5A1 MET 21 HG2 -0.41 0.22 0.12 -0.04 2.63 2.52 3ia5A1 MET 21 HG3 -0.31 -0.08 0.10 -0.04 2.56 2.23 3ia5A1 MET 21 HE3 -0.06 -0.00 0.03 -0.04 2.10 2.02 3ia5A1 PRO 22 HA -0.29 0.17 0.51 -0.51 4.44 4.33 3ia5A1 PRO 22 HB2 -0.06 0.00 0.15 -0.04 2.28 2.34 3ia5A1 PRO 22 HB3 -0.16 0.01 0.01 -0.04 2.02 1.83 3ia5A1 PRO 22 HG2 0.11 0.01 -0.04 -0.04 2.03 2.07 3ia5A1 PRO 22 HG3 -0.09 0.08 -0.06 -0.04 2.03 1.92 3ia5A1 PRO 22 HD2 -1.02 0.10 -0.10 -0.04 3.68 2.62 3ia5A1 PRO 22 HD3 -0.44 0.06 0.10 -0.04 3.65 3.33 3ia5A1 TRP 23 H -0.54 0.53 -0.20 -0.55 7.97 7.21 3ia5A1 TRP 23 HA -0.10 0.07 0.37 -0.75 4.62 4.20 3ia5A1 TRP 23 HB2 -0.01 0.02 -0.08 -0.04 3.23 3.12 3ia5A1 TRP 23 HB3 -0.11 0.15 -0.15 -0.04 3.23 3.08 3ia5A1 TRP 23 HD1 -0.04 -0.08 -0.65 -0.04 7.22 6.40 3ia5A1 TRP 23 HE1 -0.06 -0.02 -0.16 -0.04 10.20 9.92 3ia5A1 TRP 23 HE3 -0.10 0.10 -0.33 -0.04 7.59 7.22 3ia5A1 TRP 23 HZ2 -0.05 0.01 -0.17 -0.04 7.44 7.20 3ia5A1 TRP 23 HZ3 -0.09 0.00 -0.20 -0.04 7.13 6.80 3ia5A1 TRP 23 HH2 -0.05 0.17 0.06 -0.04 7.19 7.33 3ia5A1 HIS 24 H 0.31 0.19 0.10 -0.55 8.41 8.46 3ia5A1 HIS 24 HA 0.14 0.15 0.88 -0.75 4.63 5.05 3ia5A1 HIS 24 HB2 0.09 0.00 0.18 -0.04 3.26 3.49 3ia5A1 HIS 24 HB3 0.06 0.06 0.08 -0.04 3.20 3.36 3ia5A1 HIS 24 HD2 0.06 0.00 -0.01 -0.04 6.97 6.98 3ia5A1 HIS 24 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.69 3ia5A1 LEU 25 H 0.22 0.18 -0.08 -0.55 8.37 8.15 3ia5A1 LEU 25 HA 0.03 0.12 0.42 -0.75 4.35 4.17 3ia5A1 LEU 25 HB2 0.06 0.14 -0.29 -0.04 1.64 1.51 3ia5A1 LEU 25 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 3ia5A1 LEU 25 HG -0.36 -0.14 -0.03 -0.04 1.64 1.07 3ia5A1 LEU 25 HD13 -0.11 0.04 -0.06 -0.04 0.93 0.76 3ia5A1 LEU 25 HD23 -0.72 -0.02 -0.12 -0.04 0.89 -0.01 3ia5A1 PRO 26 HA 0.01 0.10 0.39 -0.51 4.44 4.43 3ia5A1 PRO 26 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 3ia5A1 PRO 26 HB3 0.00 0.08 0.10 -0.04 2.02 2.17 3ia5A1 PRO 26 HG2 0.01 0.11 0.06 -0.04 2.03 2.17 3ia5A1 PRO 26 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 3ia5A1 PRO 26 HD2 0.02 0.20 0.03 -0.04 3.68 3.88 3ia5A1 PRO 26 HD3 0.10 0.08 0.06 -0.04 3.65 3.85 3ia5A1 ALA 27 H -0.11 0.12 -0.40 -0.55 8.40 7.46 3ia5A1 ALA 27 HA -0.08 0.07 0.35 -0.75 4.34 3.93 3ia5A1 ALA 27 HB3 -0.29 0.03 -0.04 -0.04 1.41 1.06 3ia5A1 GLU 28 H -0.13 0.55 -0.30 -0.55 8.60 8.18 3ia5A1 GLU 28 HA -0.04 0.03 0.36 -0.75 4.29 3.88 3ia5A1 GLU 28 HB2 0.05 -0.02 0.03 -0.04 2.09 2.11 3ia5A1 GLU 28 HB3 -0.03 0.05 0.07 -0.04 1.99 2.04 3ia5A1 GLU 28 HG2 0.04 0.02 -0.01 -0.04 2.34 2.34 3ia5A1 GLU 28 HG3 0.04 -0.01 -0.33 -0.04 2.34 2.00 3ia5A1 LEU 29 H -0.01 0.39 -0.25 -0.55 8.37 7.96 3ia5A1 LEU 29 HA 0.06 0.09 0.42 -0.75 4.35 4.16 3ia5A1 LEU 29 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 3ia5A1 LEU 29 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 3ia5A1 LEU 29 HG -0.01 -0.05 0.04 -0.04 1.64 1.58 3ia5A1 LEU 29 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 3ia5A1 LEU 29 HD23 -0.11 0.01 -0.07 -0.04 0.89 0.68 3ia5A1 GLN 30 H -0.00 0.22 -0.20 -0.55 8.47 7.94 3ia5A1 GLN 30 HA 0.02 0.07 0.47 -0.75 4.36 4.18 3ia5A1 GLN 30 HB2 -0.04 0.14 0.13 -0.04 2.15 2.33 3ia5A1 GLN 30 HB3 -0.01 -0.00 -0.04 -0.04 2.02 1.92 3ia5A1 GLN 30 HG2 -0.01 0.01 0.03 -0.04 2.40 2.39 3ia5A1 GLN 30 HG3 -0.01 -0.03 -0.00 -0.04 2.39 2.31 3ia5A1 GLN 30 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 3ia5A1 GLN 30 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 3ia5A1 LEU 31 H -0.01 0.45 -0.13 -0.55 8.37 8.14 3ia5A1 LEU 31 HA -0.07 0.04 0.43 -0.75 4.35 3.99 3ia5A1 LEU 31 HB2 0.04 0.08 0.07 -0.04 1.64 1.78 3ia5A1 LEU 31 HB3 -0.02 -0.01 -0.10 -0.04 1.64 1.47 3ia5A1 LEU 31 HG -0.11 0.03 -0.03 -0.04 1.64 1.49 3ia5A1 LEU 31 HD13 0.09 -0.02 -0.14 -0.04 0.93 0.81 3ia5A1 LEU 31 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.67 3ia5A1 PHE 32 H 0.18 0.63 -0.18 -0.55 8.34 8.42 3ia5A1 PHE 32 HA 0.01 0.01 0.37 -0.75 4.62 4.26 3ia5A1 PHE 32 HB2 0.03 -0.01 0.04 -0.04 3.15 3.17 3ia5A1 PHE 32 HB3 0.00 0.05 0.14 -0.04 3.06 3.22 3ia5A1 PHE 32 HD2 0.02 0.01 -0.18 -0.04 7.28 7.09 3ia5A1 PHE 32 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 3ia5A1 PHE 32 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 3ia5A1 LYS 33 H 0.16 0.60 -0.21 -0.55 8.42 8.42 3ia5A1 LYS 33 HA -0.00 0.03 0.36 -0.75 4.32 3.96 3ia5A1 LYS 33 HB2 0.11 0.03 0.12 -0.04 1.87 2.09 3ia5A1 LYS 33 HB3 0.04 0.06 0.15 -0.04 1.79 2.00 3ia5A1 LYS 33 HG2 0.00 -0.00 -0.17 -0.04 1.46 1.24 3ia5A1 LYS 33 HG3 0.03 0.00 0.03 -0.04 1.46 1.49 3ia5A1 LYS 33 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.67 3ia5A1 LYS 33 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3ia5A1 LYS 33 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 3ia5A1 LYS 33 HE3 0.02 0.04 -0.02 -0.04 2.99 2.98 3ia5A1 ARG 34 H -0.03 0.46 -0.20 -0.55 8.46 8.14 3ia5A1 ARG 34 HA -0.04 0.03 0.32 -0.75 4.34 3.89 3ia5A1 ALA 35 H -0.12 0.43 -0.27 -0.55 8.40 7.89 3ia5A1 ALA 35 HA -0.03 0.04 0.45 -0.75 4.34 4.04 3ia5A1 ALA 35 HB3 -0.14 -0.02 0.01 -0.04 1.41 1.22 3ia5A1 THR 36 H -0.26 0.26 -0.42 -0.55 8.28 7.31 3ia5A1 THR 36 HA -0.24 0.20 0.79 -0.75 4.39 4.38 3ia5A1 THR 36 HB -0.32 -0.06 -0.06 -0.04 4.32 3.84 3ia5A1 THR 36 HG23 -0.75 -0.02 -0.18 -0.04 1.22 0.22 3ia5A1 LEU 37 H -0.11 0.33 -0.03 -0.55 8.37 8.01 3ia5A1 LEU 37 HA -0.05 -0.00 0.29 -0.75 4.35 3.84 3ia5A1 LEU 37 HB2 -0.04 0.19 0.16 -0.04 1.64 1.90 3ia5A1 LEU 37 HB3 -0.03 -0.02 0.07 -0.04 1.64 1.61 3ia5A1 LEU 37 HG -0.01 0.01 0.09 -0.04 1.64 1.68 3ia5A1 LEU 37 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.84 3ia5A1 LEU 37 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.71 3ia5A1 GLY 38 H -0.02 0.53 0.34 -0.55 8.43 8.74 3ia5A1 GLY 38 HA2 -0.01 -0.02 0.45 -0.51 4.01 3.92 3ia5A1 GLY 38 HA3 -0.01 -0.01 0.62 -0.51 4.01 4.10 3ia5A1 LYS 39 H -0.04 0.35 0.06 -0.55 8.42 8.24 3ia5A1 LYS 39 HA -0.02 0.16 0.99 -0.75 4.32 4.69 3ia5A1 LYS 39 HB2 -0.08 0.14 0.00 -0.04 1.87 1.89 3ia5A1 LYS 39 HB3 -0.05 0.06 0.10 -0.04 1.79 1.86 3ia5A1 LYS 39 HG2 -0.02 -0.06 -0.07 -0.04 1.46 1.27 3ia5A1 LYS 39 HG3 -0.04 0.10 -0.45 -0.04 1.46 1.02 3ia5A1 LYS 39 HD2 -0.12 0.05 -0.04 -0.04 1.69 1.54 3ia5A1 LYS 39 HD3 -0.03 -0.11 -0.11 -0.04 1.68 1.38 3ia5A1 LYS 39 HE2 0.01 -0.12 -0.08 -0.04 2.99 2.76 3ia5A1 LYS 39 HE3 -0.03 0.08 -0.16 -0.04 2.99 2.84 3ia5A1 PRO 40 HA -0.01 0.09 0.94 -0.51 4.44 4.95 3ia5A1 PRO 40 HB2 -0.00 -0.09 -0.00 -0.04 2.28 2.15 3ia5A1 PRO 40 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 3ia5A1 PRO 40 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 3ia5A1 PRO 40 HG3 -0.00 0.06 0.13 -0.04 2.03 2.18 3ia5A1 PRO 40 HD2 -0.01 0.38 0.46 -0.04 3.68 4.46 3ia5A1 PRO 40 HD3 -0.01 0.10 0.29 -0.04 3.65 4.00 3ia5A1 ILE 41 H 0.01 0.74 0.38 -0.55 8.25 8.83 3ia5A1 ILE 41 HA 0.00 0.31 1.04 -0.75 4.18 4.78 3ia5A1 ILE 41 HB 0.09 -0.05 0.01 -0.04 1.89 1.89 3ia5A1 ILE 41 HG12 0.04 0.10 -0.03 -0.04 1.49 1.56 3ia5A1 ILE 41 HG13 0.06 -0.14 0.05 -0.04 1.21 1.14 3ia5A1 ILE 41 HG23 -0.03 0.03 -0.14 -0.04 0.93 0.74 3ia5A1 ILE 41 HD13 0.14 -0.02 -0.08 -0.04 0.88 0.88 3ia5A1 VAL 42 H 0.03 0.70 0.37 -0.55 8.24 8.80 3ia5A1 VAL 42 HA 0.01 0.35 0.96 -0.75 4.13 4.70 3ia5A1 VAL 42 HB 0.03 -0.06 0.04 -0.04 2.12 2.09 3ia5A1 VAL 42 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 3ia5A1 VAL 42 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 3ia5A1 MET 43 H 0.01 0.65 0.41 -0.55 8.47 8.99 3ia5A1 MET 43 HA -0.02 0.22 0.96 -0.75 4.52 4.93 3ia5A1 MET 43 HB2 0.04 -0.06 0.00 -0.04 2.15 2.09 3ia5A1 MET 43 HB3 0.07 0.02 -0.23 -0.04 2.03 1.84 3ia5A1 MET 43 HG2 0.05 0.13 0.04 -0.04 2.63 2.81 3ia5A1 MET 43 HG3 0.11 0.05 -0.22 -0.04 2.56 2.46 3ia5A1 MET 43 HE3 0.11 -0.00 -0.13 -0.04 2.10 2.04 3ia5A1 GLY 44 H -0.05 0.37 0.53 -0.55 8.43 8.74 3ia5A1 GLY 44 HA2 -0.04 0.21 0.64 -0.51 4.01 4.32 3ia5A1 GLY 44 HA3 -0.05 -0.17 0.47 -0.51 4.01 3.75 3ia5A1 ARG 45 H -0.07 0.25 0.24 -0.55 8.46 8.33 3ia5A1 ARG 45 HA 0.01 0.17 0.42 -0.75 4.34 4.19 3ia5A1 ARG 45 HB2 -0.22 0.05 -0.01 -0.04 1.90 1.68 3ia5A1 ARG 45 HB3 -0.36 0.13 0.14 -0.04 1.80 1.67 3ia5A1 ARG 45 HG2 -0.12 0.03 0.19 -0.04 1.67 1.74 3ia5A1 ARG 45 HG3 -0.08 -0.28 0.15 -0.04 1.67 1.41 3ia5A1 ARG 45 HD2 -0.09 -0.02 0.05 -0.04 3.22 3.12 3ia5A1 ARG 45 HD3 -0.12 0.04 -0.00 -0.04 3.22 3.10 3ia5A1 ASN 46 H -0.03 0.04 -0.06 -0.55 8.53 7.93 3ia5A1 ASN 46 HA -0.00 0.14 0.37 -0.75 4.76 4.51 3ia5A1 THR 47 H -0.00 -0.04 -0.31 -0.55 8.28 7.37 3ia5A1 THR 47 HA -0.02 0.07 0.37 -0.75 4.39 4.06 3ia5A1 THR 47 HB 0.02 0.15 -0.01 -0.04 4.32 4.45 3ia5A1 THR 47 HG23 -0.01 0.05 -0.16 -0.04 1.22 1.06 3ia5A1 PHE 48 H 0.18 0.46 -0.17 -0.55 8.34 8.25 3ia5A1 PHE 48 HA 0.01 0.07 0.36 -0.75 4.62 4.31 3ia5A1 PHE 48 HB2 0.05 0.01 -0.03 -0.04 3.15 3.14 3ia5A1 PHE 48 HB3 0.08 0.06 0.05 -0.04 3.06 3.21 3ia5A1 PHE 48 HD2 0.10 -0.01 -0.16 -0.04 7.28 7.16 3ia5A1 PHE 48 HE2 -0.01 -0.02 -0.32 -0.04 7.38 6.99 3ia5A1 PHE 48 HZ -0.01 0.07 -0.20 -0.04 7.32 7.14 3ia5A1 GLU 49 H 0.10 0.44 -0.19 -0.55 8.60 8.40 3ia5A1 GLU 49 HA -0.20 0.06 0.43 -0.75 4.29 3.83 3ia5A1 GLU 49 HB2 0.03 0.01 0.10 -0.04 2.09 2.20 3ia5A1 GLU 49 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 3ia5A1 GLU 49 HG2 0.11 0.01 -0.01 -0.04 2.34 2.41 3ia5A1 GLU 49 HG3 0.29 0.01 -0.04 -0.04 2.34 2.56 3ia5A1 SER 50 H -0.05 0.39 -0.21 -0.55 8.46 8.04 3ia5A1 SER 50 HA -0.08 0.03 0.45 -0.75 4.49 4.14 3ia5A1 SER 50 HB2 -0.06 0.10 0.17 -0.04 3.95 4.12 3ia5A1 SER 50 HB3 -0.08 -0.04 0.00 -0.04 3.93 3.78 3ia5A1 ILE 51 H -0.13 0.35 -0.19 -0.55 8.25 7.74 3ia5A1 ILE 51 HA -0.10 0.00 0.46 -0.75 4.18 3.79 3ia5A1 ILE 51 HB -0.14 0.08 0.16 -0.04 1.89 1.95 3ia5A1 ILE 51 HG12 -0.09 -0.06 0.01 -0.04 1.49 1.31 3ia5A1 ILE 51 HG13 -0.06 0.15 0.07 -0.04 1.21 1.32 3ia5A1 ILE 51 HG23 -0.06 -0.03 -0.08 -0.04 0.93 0.72 3ia5A1 ILE 51 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 3ia5A1 GLY 52 H -0.32 0.34 -0.26 -0.55 8.43 7.65 3ia5A1 GLY 52 HA2 -0.27 0.00 0.28 -0.51 4.01 3.51 3ia5A1 GLY 52 HA3 -0.16 0.05 0.38 -0.51 4.01 3.77 3ia5A1 ARG 53 H -0.37 0.23 -0.21 -0.55 8.46 7.56 3ia5A1 ARG 53 HA -0.11 0.02 0.29 -0.75 4.34 3.79 3ia5A1 PRO 54 HA 0.30 0.03 0.60 -0.51 4.44 4.86 3ia5A1 PRO 54 HB2 0.09 0.03 -0.08 -0.04 2.28 2.28 3ia5A1 PRO 54 HB3 0.14 0.02 0.12 -0.04 2.02 2.26 3ia5A1 PRO 54 HG2 0.09 0.03 0.07 -0.04 2.03 2.19 3ia5A1 PRO 54 HG3 0.20 0.14 0.04 -0.04 2.03 2.36 3ia5A1 PRO 54 HD2 0.08 0.08 0.18 -0.04 3.68 3.97 3ia5A1 PRO 54 HD3 0.15 0.09 0.17 -0.04 3.65 4.02 3ia5A1 LEU 55 H 0.12 0.09 0.11 -0.55 8.37 8.14 3ia5A1 LEU 55 HA 0.06 0.15 0.51 -0.75 4.35 4.32 3ia5A1 LEU 55 HB2 0.11 -0.04 0.02 -0.04 1.64 1.69 3ia5A1 LEU 55 HB3 0.11 0.06 -0.03 -0.04 1.64 1.74 3ia5A1 LEU 55 HG 0.13 -0.05 0.01 -0.04 1.64 1.70 3ia5A1 LEU 55 HD13 0.27 -0.01 -0.07 -0.04 0.93 1.08 3ia5A1 LEU 55 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 3ia5A1 PRO 56 HA 0.03 0.04 0.46 -0.51 4.44 4.46 3ia5A1 PRO 56 HB2 0.02 0.00 -0.00 -0.04 2.28 2.26 3ia5A1 PRO 56 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 3ia5A1 PRO 56 HG2 0.02 0.00 0.08 -0.04 2.03 2.09 3ia5A1 PRO 56 HG3 0.02 0.08 0.07 -0.04 2.03 2.17 3ia5A1 PRO 56 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 3ia5A1 PRO 56 HD3 0.04 0.31 0.30 -0.04 3.65 4.26 3ia5A1 GLY 57 H 0.02 0.15 0.20 -0.55 8.43 8.25 3ia5A1 GLY 57 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 3ia5A1 GLY 57 HA3 0.01 0.10 0.51 -0.51 4.01 4.13 3ia5A1 ARG 58 H 0.02 0.25 -0.09 -0.55 8.46 8.09 3ia5A1 ARG 58 HA -0.00 0.17 0.86 -0.75 4.34 4.60 3ia5A1 ARG 58 HB2 0.03 0.03 -0.15 -0.04 1.90 1.77 3ia5A1 ARG 58 HB3 0.01 0.03 -0.07 -0.04 1.80 1.73 3ia5A1 ARG 58 HG2 -0.05 0.32 -0.00 -0.04 1.67 1.90 3ia5A1 ARG 58 HG3 -0.02 -0.12 -0.39 -0.04 1.67 1.10 3ia5A1 ARG 58 HD2 0.03 -0.07 -0.19 -0.04 3.22 2.94 3ia5A1 ARG 58 HD3 -0.10 -0.04 -0.39 -0.04 3.22 2.64 3ia5A1 LEU 59 H -0.00 0.32 0.06 -0.55 8.37 8.20 3ia5A1 LEU 59 HA 0.00 0.08 0.78 -0.75 4.35 4.46 3ia5A1 LEU 59 HB2 -0.00 0.02 0.06 -0.04 1.64 1.68 3ia5A1 LEU 59 HB3 -0.00 -0.08 0.24 -0.04 1.64 1.76 3ia5A1 LEU 59 HG -0.01 -0.00 -0.22 -0.04 1.64 1.37 3ia5A1 LEU 59 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 3ia5A1 LEU 59 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.83 3ia5A1 ASN 60 H 0.01 0.20 0.17 -0.55 8.53 8.37 3ia5A1 ASN 60 HA 0.02 0.17 0.84 -0.75 4.76 5.04 3ia5A1 ASN 60 HB2 0.00 0.02 0.22 -0.04 2.88 3.08 3ia5A1 ASN 60 HB3 0.02 -0.00 0.01 -0.04 2.79 2.77 3ia5A1 ASN 60 HD21 0.06 0.43 0.06 -0.04 7.03 7.53 3ia5A1 ASN 60 HD22 0.03 -0.01 0.09 -0.04 7.74 7.81 3ia5A1 ILE 61 H -0.00 0.74 0.44 -0.55 8.25 8.88 3ia5A1 ILE 61 HA -0.05 0.31 1.05 -0.75 4.18 4.74 3ia5A1 ILE 61 HB -0.00 0.03 0.11 -0.04 1.89 1.98 3ia5A1 ILE 61 HG12 -0.01 -0.00 -0.19 -0.04 1.49 1.24 3ia5A1 ILE 61 HG13 -0.01 -0.00 -0.46 -0.04 1.21 0.70 3ia5A1 ILE 61 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.58 3ia5A1 ILE 61 HD13 -0.00 -0.01 -0.16 -0.04 0.88 0.66 3ia5A1 VAL 62 H -0.07 0.90 0.37 -0.55 8.24 8.90 3ia5A1 VAL 62 HA -0.03 0.23 1.07 -0.75 4.13 4.65 3ia5A1 VAL 62 HB -0.06 0.04 -0.01 -0.04 2.12 2.05 3ia5A1 VAL 62 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.69 3ia5A1 VAL 62 HG23 -0.39 0.00 -0.23 -0.04 0.95 0.28 3ia5A1 LEU 63 H -0.02 0.50 0.23 -0.55 8.37 8.53 3ia5A1 LEU 63 HA -0.02 0.36 0.80 -0.75 4.35 4.73 3ia5A1 LEU 63 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.54 3ia5A1 LEU 63 HB3 -0.03 -0.05 -0.13 -0.04 1.64 1.38 3ia5A1 LEU 63 HG -0.01 0.04 -0.25 -0.04 1.64 1.38 3ia5A1 LEU 63 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 3ia5A1 LEU 63 HD23 -0.01 0.01 -0.46 -0.04 0.89 0.39 3ia5A1 SER 64 H -0.03 0.59 0.31 -0.55 8.46 8.78 3ia5A1 SER 64 HA -0.09 -0.01 0.38 -0.75 4.49 4.03 3ia5A1 SER 64 HB2 -0.24 0.01 -0.00 -0.04 3.95 3.67 3ia5A1 SER 64 HB3 -0.07 0.09 -0.39 -0.04 3.93 3.53 3ia5A1 THR 67 HA 0.02 0.03 0.27 -0.75 4.39 3.96 3ia5A1 ASP 68 H 0.05 0.07 0.12 -0.55 8.40 8.08 3ia5A1 ASP 68 HA 0.02 0.16 0.67 -0.75 4.63 4.74 3ia5A1 TYR 69 H 0.16 0.13 -0.15 -0.55 8.29 7.87 3ia5A1 TYR 69 HA 0.00 -0.05 0.33 -0.75 4.56 4.09 3ia5A1 TYR 69 HB2 -0.00 -0.07 0.06 -0.04 3.06 3.00 3ia5A1 TYR 69 HB3 -0.02 0.09 -0.01 -0.04 2.98 3.00 3ia5A1 TYR 69 HD2 -0.02 0.02 -0.12 -0.04 7.15 6.99 3ia5A1 TYR 69 HE2 -0.01 0.00 -0.10 -0.04 6.85 6.70 3ia5A1 GLN 70 H -0.28 0.04 0.08 -0.55 8.47 7.76 3ia5A1 GLN 70 HA -0.13 0.25 0.74 -0.75 4.36 4.47 3ia5A1 PRO 71 HA -0.11 -0.02 0.56 -0.51 4.44 4.37 3ia5A1 PRO 71 HB2 -0.18 0.10 -0.15 -0.04 2.28 2.01 3ia5A1 PRO 71 HB3 0.14 0.02 -0.03 -0.04 2.02 2.11 3ia5A1 PRO 71 HG2 -0.44 0.03 -0.12 -0.04 2.03 1.47 3ia5A1 PRO 71 HG3 -0.64 -0.03 -0.08 -0.04 2.03 1.24 3ia5A1 PRO 71 HD2 -0.36 0.21 -0.10 -0.04 3.68 3.39 3ia5A1 PRO 71 HD3 -1.13 -0.06 -0.42 -0.04 3.65 2.00 3ia5A1 GLU 72 H -0.02 0.06 0.16 -0.55 8.60 8.24 3ia5A1 GLU 72 HA -0.03 -0.03 0.35 -0.75 4.29 3.83 3ia5A1 GLY 73 H -0.02 0.06 0.15 -0.55 8.43 8.07 3ia5A1 GLY 73 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 3ia5A1 GLY 73 HA3 -0.00 -0.02 0.28 -0.51 4.01 3.76 3ia5A1 VAL 74 H -0.06 0.27 -0.02 -0.55 8.24 7.87 3ia5A1 VAL 74 HA -0.07 0.07 0.62 -0.75 4.13 3.99 3ia5A1 VAL 74 HB -0.22 0.13 -0.24 -0.04 2.12 1.75 3ia5A1 VAL 74 HG13 -0.39 -0.03 -0.39 -0.04 0.97 0.12 3ia5A1 VAL 74 HG23 -0.19 0.03 -0.11 -0.04 0.95 0.64 3ia5A1 THR 75 H -0.07 0.48 0.25 -0.55 8.28 8.39 3ia5A1 THR 75 HA -0.04 0.05 0.56 -0.75 4.39 4.21 3ia5A1 THR 75 HB -0.03 0.04 0.14 -0.04 4.32 4.43 3ia5A1 THR 75 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.01 3ia5A1 VAL 76 H -0.03 0.19 0.25 -0.55 8.24 8.11 3ia5A1 VAL 76 HA -0.02 0.25 1.14 -0.75 4.13 4.74 3ia5A1 VAL 76 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 3ia5A1 VAL 76 HG13 0.06 -0.01 -0.22 -0.04 0.97 0.77 3ia5A1 VAL 76 HG23 0.02 0.09 -0.11 -0.04 0.95 0.91 3ia5A1 VAL 77 H -0.01 0.76 0.37 -0.55 8.24 8.81 3ia5A1 VAL 77 HA -0.00 0.20 0.87 -0.75 4.13 4.44 3ia5A1 VAL 77 HB -0.00 -0.24 0.01 -0.04 2.12 1.85 3ia5A1 VAL 77 HG13 -0.01 0.04 -0.38 -0.04 0.97 0.59 3ia5A1 VAL 77 HG23 -0.01 -0.01 -0.30 -0.04 0.95 0.59 3ia5A1 ALA 78 H -0.00 0.08 0.20 -0.55 8.40 8.13 3ia5A1 ALA 78 HA -0.01 0.13 0.77 -0.75 4.34 4.48 3ia5A1 ALA 78 HB3 -0.00 0.03 0.07 -0.04 1.41 1.46 3ia5A1 THR 79 H -0.00 0.09 0.11 -0.55 8.28 7.94 3ia5A1 THR 79 HA -0.00 0.25 0.65 -0.75 4.39 4.54 3ia5A1 THR 79 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 3ia5A1 THR 79 HG23 0.00 0.05 -0.21 -0.04 1.22 1.01 3ia5A1 LEU 80 H 0.01 0.24 0.12 -0.55 8.37 8.19 3ia5A1 LEU 80 HA 0.01 0.12 0.35 -0.75 4.35 4.07 3ia5A1 LEU 80 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 3ia5A1 LEU 80 HB3 0.02 -0.01 0.11 -0.04 1.64 1.72 3ia5A1 LEU 80 HG 0.02 0.04 -0.25 -0.04 1.64 1.40 3ia5A1 LEU 80 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.88 3ia5A1 LEU 80 HD23 0.03 0.03 -0.04 -0.04 0.89 0.87 3ia5A1 GLU 81 H 0.01 0.09 -0.04 -0.55 8.60 8.11 3ia5A1 GLU 81 HA 0.01 0.18 0.46 -0.75 4.29 4.19 3ia5A1 GLU 81 HB2 0.01 -0.09 0.07 -0.04 2.09 2.04 3ia5A1 GLU 81 HB3 0.01 0.08 -0.05 -0.04 1.99 1.98 3ia5A1 GLU 81 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 3ia5A1 GLU 81 HG3 0.01 0.08 0.04 -0.04 2.34 2.43 3ia5A1 ASP 82 H 0.00 -0.02 -0.35 -0.55 8.40 7.48 3ia5A1 ASP 82 HA 0.00 0.10 0.43 -0.75 4.63 4.40 3ia5A1 ASP 82 HB2 0.00 0.03 0.13 -0.04 2.71 2.82 3ia5A1 ASP 82 HB3 -0.00 0.09 0.03 -0.04 2.70 2.77 3ia5A1 ALA 83 H 0.00 0.33 -0.25 -0.55 8.40 7.94 3ia5A1 ALA 83 HA -0.00 0.02 0.33 -0.75 4.34 3.93 3ia5A1 ALA 83 HB3 0.01 0.03 -0.00 -0.04 1.41 1.40 3ia5A1 VAL 84 H 0.01 0.45 -0.18 -0.55 8.24 7.97 3ia5A1 VAL 84 HA 0.01 0.04 0.26 -0.75 4.13 3.69 3ia5A1 VAL 84 HB 0.01 0.03 0.17 -0.04 2.12 2.28 3ia5A1 VAL 84 HG13 0.01 0.02 -0.11 -0.04 0.97 0.84 3ia5A1 VAL 84 HG23 0.02 0.04 -0.04 -0.04 0.95 0.92 3ia5A1 VAL 85 H 0.01 0.45 -0.08 -0.55 8.24 8.07 3ia5A1 VAL 85 HA 0.00 0.05 0.42 -0.75 4.13 3.85 3ia5A1 VAL 85 HB 0.00 0.03 0.14 -0.04 2.12 2.24 3ia5A1 VAL 85 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 3ia5A1 VAL 85 HG23 0.00 0.04 0.04 -0.04 0.95 0.99 3ia5A1 ALA 86 H 0.00 0.60 -0.14 -0.55 8.40 8.31 3ia5A1 ALA 86 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 3ia5A1 ALA 86 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.37 3ia5A1 ALA 87 H 0.00 0.52 -0.28 -0.55 8.40 8.09 3ia5A1 ALA 87 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 3ia5A1 ALA 87 HB3 0.00 0.00 0.00 -0.04 1.41 1.38 3ia5A1 GLY 88 H 0.00 0.39 -0.31 -0.55 8.43 7.97 3ia5A1 GLY 88 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 3ia5A1 GLY 88 HA3 0.00 -0.03 0.31 -0.51 4.01 3.78 3ia5A1 ASP 89 H 0.00 0.11 0.16 -0.55 8.40 8.13 3ia5A1 ASP 89 HA 0.01 0.26 0.72 -0.75 4.63 4.86 3ia5A1 ASP 89 HB2 0.00 -0.05 0.04 -0.04 2.71 2.67 3ia5A1 ASP 89 HB3 0.00 -0.03 0.13 -0.04 2.70 2.77 3ia5A1 VAL 90 H 0.01 0.23 -0.39 -0.55 8.24 7.54 3ia5A1 VAL 90 HA 0.01 0.11 0.66 -0.75 4.13 4.16 3ia5A1 VAL 90 HB 0.01 -0.09 0.19 -0.04 2.12 2.19 3ia5A1 VAL 90 HG13 0.00 0.01 0.03 -0.04 0.97 0.98 3ia5A1 VAL 90 HG23 0.01 0.02 -0.18 -0.04 0.95 0.75 3ia5A1 GLU 91 H 0.01 0.13 0.20 -0.55 8.60 8.39 3ia5A1 GLU 91 HA 0.02 0.11 0.41 -0.75 4.29 4.08 3ia5A1 GLU 91 HB2 0.02 -0.01 0.16 -0.04 2.09 2.22 3ia5A1 GLU 91 HB3 0.02 0.03 0.14 -0.04 1.99 2.15 3ia5A1 GLU 91 HG2 0.03 -0.01 -0.00 -0.04 2.34 2.32 3ia5A1 GLU 91 HG3 0.04 -0.02 -0.11 -0.04 2.34 2.20 3ia5A1 GLU 92 H 0.02 0.15 -0.05 -0.55 8.60 8.17 3ia5A1 GLU 92 HA 0.04 0.30 1.00 -0.75 4.29 4.87 3ia5A1 GLU 92 HB2 0.05 -0.06 -0.29 -0.04 2.09 1.76 3ia5A1 GLU 92 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 3ia5A1 GLU 92 HG2 0.02 0.05 -0.34 -0.04 2.34 2.03 3ia5A1 GLU 92 HG3 0.08 0.00 -0.09 -0.04 2.34 2.29 3ia5A1 LEU 93 H 0.03 0.68 0.34 -0.55 8.37 8.88 3ia5A1 LEU 93 HA -0.00 0.22 0.87 -0.75 4.35 4.69 3ia5A1 LEU 93 HB2 0.01 0.05 -0.06 -0.04 1.64 1.60 3ia5A1 LEU 93 HB3 0.02 0.06 0.13 -0.04 1.64 1.81 3ia5A1 LEU 93 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 3ia5A1 LEU 93 HD13 0.02 -0.00 -0.23 -0.04 0.93 0.67 3ia5A1 LEU 93 HD23 0.03 -0.03 -0.30 -0.04 0.89 0.55 3ia5A1 MET 94 H -0.02 0.70 0.22 -0.55 8.47 8.82 3ia5A1 MET 94 HA -0.03 0.14 0.91 -0.75 4.52 4.78 3ia5A1 MET 94 HB2 -0.09 0.05 0.17 -0.04 2.15 2.24 3ia5A1 MET 94 HB3 -0.15 -0.06 -0.13 -0.04 2.03 1.65 3ia5A1 MET 94 HG2 -0.10 0.01 -0.22 -0.04 2.63 2.28 3ia5A1 MET 94 HG3 -0.21 0.09 -0.09 -0.04 2.56 2.31 3ia5A1 MET 94 HE3 -0.99 -0.01 -0.22 -0.04 2.10 0.84 3ia5A1 ILE 95 H 0.07 0.85 0.36 -0.55 8.25 8.98 3ia5A1 ILE 95 HA 0.06 0.13 0.82 -0.75 4.18 4.44 3ia5A1 ILE 95 HB 0.15 0.11 0.35 -0.04 1.89 2.46 3ia5A1 ILE 95 HG12 0.05 -0.07 -0.06 -0.04 1.49 1.37 3ia5A1 ILE 95 HG13 0.06 0.06 -0.09 -0.04 1.21 1.20 3ia5A1 ILE 95 HG23 0.13 -0.03 -0.13 -0.04 0.93 0.85 3ia5A1 ILE 95 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 3ia5A1 ILE 96 H 0.07 0.76 0.42 -0.55 8.25 8.95 3ia5A1 ILE 96 HA 0.27 0.30 1.05 -0.75 4.18 5.04 3ia5A1 ILE 96 HB 0.35 -0.02 0.15 -0.04 1.89 2.32 3ia5A1 ILE 96 HG12 0.11 0.07 -0.16 -0.04 1.49 1.47 3ia5A1 ILE 96 HG13 0.07 -0.06 -0.19 -0.04 1.21 0.99 3ia5A1 ILE 96 HG23 0.24 0.04 -0.14 -0.04 0.93 1.03 3ia5A1 ILE 96 HD13 0.17 -0.01 -0.09 -0.04 0.88 0.91 3ia5A1 GLY 97 H -0.18 0.06 -0.06 -0.55 8.43 7.70 3ia5A1 GLY 97 HA2 -1.38 0.07 0.39 -0.51 4.01 2.58 3ia5A1 GLY 97 HA3 -0.43 0.20 0.87 -0.51 4.01 4.14 3ia5A1 GLY 98 H -0.14 -0.09 0.16 -0.55 8.43 7.81 3ia5A1 GLY 98 HA2 -0.25 0.29 0.36 -0.51 4.01 3.90 3ia5A1 GLY 98 HA3 -0.11 0.05 0.37 -0.51 4.01 3.81 3ia5A1 ALA 99 H -0.01 0.21 0.12 -0.55 8.40 8.17 3ia5A1 ALA 99 HA 0.26 0.15 0.23 -0.75 4.34 4.23 3ia5A1 ALA 99 HB3 0.10 0.04 0.06 -0.04 1.41 1.57 3ia5A1 THR 100 H -0.01 0.04 -0.07 -0.55 8.28 7.69 3ia5A1 THR 100 HA 0.02 0.13 0.43 -0.75 4.39 4.22 3ia5A1 THR 100 HB -0.03 -0.09 0.05 -0.04 4.32 4.21 3ia5A1 THR 100 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.15 3ia5A1 ILE 101 H -0.09 0.00 -0.34 -0.55 8.25 7.26 3ia5A1 ILE 101 HA -0.03 0.07 0.28 -0.75 4.18 3.75 3ia5A1 ILE 101 HB -0.23 0.03 -0.13 -0.04 1.89 1.52 3ia5A1 ILE 101 HG12 -0.10 -0.22 -0.08 -0.04 1.49 1.05 3ia5A1 ILE 101 HG13 -0.08 0.07 -0.16 -0.04 1.21 1.01 3ia5A1 ILE 101 HG23 -0.03 0.04 -0.22 -0.04 0.93 0.68 3ia5A1 ILE 101 HD13 -0.04 0.01 -0.12 -0.04 0.88 0.69 3ia5A1 TYR 102 H -0.22 0.49 -0.03 -0.55 8.29 7.98 3ia5A1 TYR 102 HA -0.04 0.04 0.42 -0.75 4.56 4.23 3ia5A1 TYR 102 HB2 -0.10 0.11 0.15 -0.04 3.06 3.17 3ia5A1 TYR 102 HB3 -0.43 0.01 -0.02 -0.04 2.98 2.50 3ia5A1 TYR 102 HD2 0.09 -0.03 -0.09 -0.04 7.15 7.08 3ia5A1 TYR 102 HE2 0.19 0.09 -0.10 -0.04 6.85 6.99 3ia5A1 ASN 103 H 0.07 0.57 -0.17 -0.55 8.53 8.46 3ia5A1 ASN 103 HA 0.02 -0.00 0.38 -0.75 4.76 4.41 3ia5A1 ASN 103 HB2 0.04 0.07 0.18 -0.04 2.88 3.13 3ia5A1 ASN 103 HB3 0.04 -0.03 0.01 -0.04 2.79 2.77 3ia5A1 ASN 103 HD21 0.09 -0.04 -0.04 -0.04 7.03 7.00 3ia5A1 ASN 103 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.72 3ia5A1 GLN 104 H 0.03 0.50 -0.04 -0.55 8.47 8.42 3ia5A1 GLN 104 HA 0.04 0.04 0.46 -0.75 4.36 4.15 3ia5A1 GLN 104 HB2 0.02 0.08 0.12 -0.04 2.15 2.32 3ia5A1 GLN 104 HB3 0.02 -0.07 0.01 -0.04 2.02 1.94 3ia5A1 GLN 104 HG2 0.02 -0.01 0.05 -0.04 2.40 2.41 3ia5A1 GLN 104 HG3 0.02 0.07 0.07 -0.04 2.39 2.51 3ia5A1 GLN 104 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 3ia5A1 GLN 104 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 3ia5A1 CYS 105 H 0.06 0.40 -0.31 -0.55 8.50 8.10 3ia5A1 CYS 105 HA 0.05 0.14 0.80 -0.75 4.58 4.81 3ia5A1 CYS 105 HB2 0.09 0.09 -0.00 -0.04 2.97 3.10 3ia5A1 CYS 105 HB3 0.07 -0.01 -0.02 -0.04 2.97 2.97 3ia5A1 LEU 106 H 0.07 0.38 -0.13 -0.55 8.37 8.14 3ia5A1 LEU 106 HA 0.11 0.01 0.21 -0.75 4.35 3.93 3ia5A1 LEU 106 HB2 0.04 0.05 0.07 -0.04 1.64 1.76 3ia5A1 LEU 106 HB3 0.14 0.03 0.10 -0.04 1.64 1.86 3ia5A1 LEU 106 HG 0.32 0.04 -0.31 -0.04 1.64 1.65 3ia5A1 LEU 106 HD13 0.34 -0.01 -0.05 -0.04 0.93 1.17 3ia5A1 LEU 106 HD23 0.35 -0.02 -0.26 -0.04 0.89 0.92 3ia5A1 ALA 107 H 0.08 0.14 -0.26 -0.55 8.40 7.82 3ia5A1 ALA 107 HA -0.20 0.06 0.28 -0.75 4.34 3.73 3ia5A1 ALA 107 HB3 0.09 -0.00 0.03 -0.04 1.41 1.49 3ia5A1 ALA 108 H 0.02 0.42 -0.43 -0.55 8.40 7.87 3ia5A1 ALA 108 HA -0.02 0.15 0.79 -0.75 4.34 4.51 3ia5A1 ALA 108 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 3ia5A1 ALA 109 H 0.04 0.59 -0.11 -0.55 8.40 8.38 3ia5A1 ALA 109 HA 0.10 0.07 0.59 -0.75 4.34 4.35 3ia5A1 ALA 109 HB3 0.21 -0.00 0.01 -0.04 1.41 1.58 3ia5A1 ASP 110 H 0.11 0.53 0.49 -0.55 8.40 8.98 3ia5A1 ASP 110 HA 0.04 0.11 0.85 -0.75 4.63 4.87 3ia5A1 ASP 110 HB2 0.10 0.00 0.19 -0.04 2.71 2.95 3ia5A1 ASP 110 HB3 0.07 -0.05 0.13 -0.04 2.70 2.81 3ia5A1 ARG 111 H 0.22 0.34 0.26 -0.55 8.46 8.72 3ia5A1 ARG 111 HA 0.29 0.35 1.08 -0.75 4.34 5.30 3ia5A1 ARG 111 HB2 0.25 -0.09 0.01 -0.04 1.90 2.03 3ia5A1 ARG 111 HB3 0.07 0.03 -0.00 -0.04 1.80 1.85 3ia5A1 ARG 111 HG2 0.10 0.06 -0.04 -0.04 1.67 1.74 3ia5A1 ARG 111 HG3 0.13 -0.09 -0.36 -0.04 1.67 1.31 3ia5A1 ARG 111 HD2 0.18 -0.01 -0.12 -0.04 3.22 3.22 3ia5A1 ARG 111 HD3 0.11 -0.00 -0.10 -0.04 3.22 3.18 3ia5A1 LEU 112 H -0.09 0.51 0.29 -0.55 8.37 8.53 3ia5A1 LEU 112 HA 0.02 0.21 0.97 -0.75 4.35 4.80 3ia5A1 LEU 112 HB2 -0.65 -0.09 0.08 -0.04 1.64 0.93 3ia5A1 LEU 112 HB3 -0.44 0.00 -0.04 -0.04 1.64 1.12 3ia5A1 LEU 112 HG -0.73 0.01 -0.35 -0.04 1.64 0.53 3ia5A1 LEU 112 HD13 -1.11 -0.01 -0.12 -0.04 0.93 -0.36 3ia5A1 LEU 112 HD23 0.09 0.04 -0.04 -0.04 0.89 0.94 3ia5A1 TYR 113 H 0.19 0.84 0.37 -0.55 8.29 9.14 3ia5A1 TYR 113 HA -0.18 0.18 0.98 -0.75 4.56 4.78 3ia5A1 TYR 113 HB2 0.07 0.00 0.29 -0.04 3.06 3.37 3ia5A1 TYR 113 HB3 0.30 -0.03 0.03 -0.04 2.98 3.24 3ia5A1 TYR 113 HD2 0.17 -0.03 -0.14 -0.04 7.15 7.11 3ia5A1 TYR 113 HE2 0.06 0.01 -0.10 -0.04 6.85 6.78 3ia5A1 LEU 114 H -0.53 0.84 0.36 -0.55 8.37 8.50 3ia5A1 LEU 114 HA -0.34 0.31 1.03 -0.75 4.35 4.59 3ia5A1 LEU 114 HB2 -0.67 -0.03 0.11 -0.04 1.64 1.01 3ia5A1 LEU 114 HB3 -0.86 -0.01 -0.11 -0.04 1.64 0.62 3ia5A1 LEU 114 HG -0.57 -0.00 -0.39 -0.04 1.64 0.64 3ia5A1 LEU 114 HD13 -0.83 -0.01 -0.12 -0.04 0.93 -0.06 3ia5A1 LEU 114 HD23 -0.88 0.04 -0.27 -0.04 0.89 -0.26 3ia5A1 THR 115 H -0.12 0.60 0.35 -0.55 8.28 8.56 3ia5A1 THR 115 HA 0.06 0.17 0.89 -0.75 4.39 4.76 3ia5A1 THR 115 HB 0.01 -0.04 0.27 -0.04 4.32 4.52 3ia5A1 THR 115 HG23 0.06 -0.02 -0.24 -0.04 1.22 0.97 3ia5A1 HIS 116 H -0.02 0.79 0.23 -0.55 8.41 8.87 3ia5A1 HIS 116 HA -0.13 0.25 0.74 -0.75 4.63 4.74 3ia5A1 HIS 116 HB2 -0.05 -0.05 0.21 -0.04 3.26 3.33 3ia5A1 HIS 116 HB3 -0.07 -0.02 -0.04 -0.04 3.20 3.03 3ia5A1 HIS 116 HD2 -0.12 0.07 -0.03 -0.04 6.97 6.84 3ia5A1 HIS 116 HE1 0.00 -0.03 -0.08 -0.04 7.75 7.60 3ia5A1 ILE 117 H -0.25 0.79 0.30 -0.55 8.25 8.55 3ia5A1 ILE 117 HA -0.04 0.10 0.85 -0.75 4.18 4.33 3ia5A1 ILE 117 HB -0.78 -0.03 -0.00 -0.04 1.89 1.04 3ia5A1 ILE 117 HG12 -0.29 -0.04 -0.20 -0.04 1.49 0.92 3ia5A1 ILE 117 HG13 -0.45 0.14 -0.13 -0.04 1.21 0.73 3ia5A1 ILE 117 HG23 -0.45 0.00 -0.19 -0.04 0.93 0.25 3ia5A1 ILE 117 HD13 -1.19 -0.01 -0.18 -0.04 0.88 -0.55 3ia5A1 GLU 118 H 0.01 0.70 0.23 -0.55 8.60 8.99 3ia5A1 GLU 118 HA -0.04 -0.00 0.41 -0.75 4.29 3.90 3ia5A1 GLU 118 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.06 3ia5A1 GLU 118 HB3 0.04 -0.01 0.27 -0.04 1.99 2.25 3ia5A1 GLU 118 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.19 3ia5A1 GLU 118 HG3 -0.01 -0.01 -0.03 -0.04 2.34 2.25 3ia5A1 LEU 119 H -0.09 0.23 0.28 -0.55 8.37 8.24 3ia5A1 LEU 119 HA -0.08 0.10 0.76 -0.75 4.35 4.37 3ia5A1 LEU 119 HB2 -0.57 0.08 -0.33 -0.04 1.64 0.79 3ia5A1 LEU 119 HB3 -0.37 0.02 -0.24 -0.04 1.64 1.01 3ia5A1 LEU 119 HG -0.08 -0.09 -0.52 -0.04 1.64 0.90 3ia5A1 LEU 119 HD13 -0.08 0.01 -0.10 -0.04 0.93 0.71 3ia5A1 LEU 119 HD23 -0.22 0.02 -0.15 -0.04 0.89 0.50 3ia5A1 THR 120 H -0.01 0.21 0.16 -0.55 8.28 8.09 3ia5A1 THR 120 HA 0.02 0.15 0.96 -0.75 4.39 4.76 3ia5A1 THR 120 HB 0.02 -0.00 0.17 -0.04 4.32 4.47 3ia5A1 THR 120 HG23 0.04 0.01 -0.13 -0.04 1.22 1.10 3ia5A1 THR 121 H 0.05 0.27 0.13 -0.55 8.28 8.18 3ia5A1 THR 121 HA 0.05 0.13 0.87 -0.75 4.39 4.68 3ia5A1 THR 121 HB 0.08 0.01 -0.15 -0.04 4.32 4.23 3ia5A1 THR 121 HG23 0.13 -0.01 -0.12 -0.04 1.22 1.18 3ia5A1 GLU 122 H 0.03 0.10 0.14 -0.55 8.60 8.33 3ia5A1 GLU 122 HA 0.05 0.07 0.66 -0.75 4.29 4.32 3ia5A1 GLU 122 HB2 0.02 0.00 0.16 -0.04 2.09 2.23 3ia5A1 GLU 122 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 3ia5A1 GLU 122 HG2 0.02 0.01 0.03 -0.04 2.34 2.35 3ia5A1 GLU 122 HG3 0.04 0.02 0.10 -0.04 2.34 2.46 3ia5A1 GLY 123 H 0.00 0.27 0.24 -0.55 8.43 8.40 3ia5A1 GLY 123 HA2 -0.23 0.11 0.60 -0.51 4.01 3.98 3ia5A1 GLY 123 HA3 -0.43 0.06 0.38 -0.51 4.01 3.51 3ia5A1 ASP 124 H -0.41 0.45 0.39 -0.55 8.40 8.28 3ia5A1 ASP 124 HA -0.15 0.21 0.79 -0.75 4.63 4.72 3ia5A1 ASP 124 HB2 0.00 0.03 0.20 -0.04 2.71 2.90 3ia5A1 ASP 124 HB3 -0.04 0.06 0.02 -0.04 2.70 2.70 3ia5A1 THR 125 H -0.86 0.30 0.27 -0.55 8.28 7.44 3ia5A1 THR 125 HA 0.06 0.19 0.75 -0.75 4.39 4.63 3ia5A1 THR 125 HB -0.16 -0.09 0.06 -0.04 4.32 4.09 3ia5A1 THR 125 HG23 0.06 0.01 -0.09 -0.04 1.22 1.16 3ia5A1 TRP 126 H 0.45 0.22 0.13 -0.55 7.97 8.22 3ia5A1 TRP 126 HA 0.14 0.20 1.06 -0.75 4.62 5.26 3ia5A1 TRP 126 HB2 0.07 -0.08 -0.05 -0.04 3.23 3.13 3ia5A1 TRP 126 HB3 0.11 0.26 -0.06 -0.04 3.23 3.49 3ia5A1 TRP 126 HD1 0.08 0.20 -0.14 -0.04 7.22 7.32 3ia5A1 TRP 126 HE1 0.05 0.05 -0.05 -0.04 10.20 10.21 3ia5A1 TRP 126 HE3 0.05 -0.04 -0.17 -0.04 7.59 7.38 3ia5A1 TRP 126 HZ2 0.03 0.04 -0.05 -0.04 7.44 7.42 3ia5A1 TRP 126 HZ3 0.03 0.10 -0.21 -0.04 7.13 7.01 3ia5A1 TRP 126 HH2 0.02 0.06 -0.01 -0.04 7.19 7.22 3ia5A1 PHE 127 H 0.39 0.54 0.21 -0.55 8.34 8.93 3ia5A1 PHE 127 HA 0.11 0.00 0.60 -0.75 4.62 4.58 3ia5A1 PHE 127 HB2 0.04 0.02 0.05 -0.04 3.15 3.21 3ia5A1 PHE 127 HB3 0.14 -0.02 0.01 -0.04 3.06 3.14 3ia5A1 PHE 127 HD2 -0.19 0.02 -0.11 -0.04 7.28 6.96 3ia5A1 PHE 127 HE2 -0.74 -0.01 -0.14 -0.04 7.38 6.45 3ia5A1 PHE 127 HZ -0.28 0.01 -0.11 -0.04 7.32 6.90 3ia5A1 PRO 128 HA 0.06 0.03 0.29 -0.51 4.44 4.31 3ia5A1 PRO 128 HB2 -0.02 0.04 -0.23 -0.04 2.28 2.03 3ia5A1 PRO 128 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 3ia5A1 PRO 128 HG2 -0.42 0.12 -0.18 -0.04 2.03 1.51 3ia5A1 PRO 128 HG3 -0.13 -0.01 -0.24 -0.04 2.03 1.61 3ia5A1 PRO 128 HD2 -2.34 0.10 0.06 -0.04 3.68 1.46 3ia5A1 PRO 128 HD3 -0.44 0.09 0.18 -0.04 3.65 3.44 3ia5A1 ASP 129 H 0.06 0.13 0.07 -0.55 8.40 8.11 3ia5A1 ASP 129 HA 0.03 0.09 0.41 -0.75 4.63 4.40 3ia5A1 ASP 129 HB2 -0.02 0.05 0.10 -0.04 2.71 2.80 3ia5A1 ASP 129 HB3 -0.00 0.02 0.20 -0.04 2.70 2.88 3ia5A1 TYR 130 H 0.13 0.31 0.18 -0.55 8.29 8.36 3ia5A1 TYR 130 HA 0.44 0.13 0.47 -0.75 4.56 4.85 3ia5A1 TYR 130 HB2 0.19 0.04 -0.02 -0.04 3.06 3.23 3ia5A1 TYR 130 HB3 0.22 0.05 -0.05 -0.04 2.98 3.16 3ia5A1 TYR 130 HD2 -0.10 0.15 -0.14 -0.04 7.15 7.02 3ia5A1 TYR 130 HE2 -0.07 0.00 -0.10 -0.04 6.85 6.64 3ia5A1 GLU 131 H -0.34 0.03 -0.22 -0.55 8.60 7.52 3ia5A1 GLU 131 HA 0.10 0.17 0.47 -0.75 4.29 4.28 3ia5A1 GLU 131 HB2 -0.15 -0.05 -0.02 -0.04 2.09 1.83 3ia5A1 GLU 131 HB3 -0.06 0.05 0.02 -0.04 1.99 1.96 3ia5A1 GLU 131 HG2 -0.14 0.01 0.00 -0.04 2.34 2.17 3ia5A1 GLU 131 HG3 -0.19 0.06 0.01 -0.04 2.34 2.17 3ia5A1 GLN 132 H 0.03 0.16 -0.59 -0.55 8.47 7.53 3ia5A1 GLN 132 HA -0.08 0.07 0.52 -0.75 4.36 4.11 3ia5A1 GLN 132 HB2 -0.34 0.07 -0.00 -0.04 2.15 1.84 3ia5A1 GLN 132 HB3 -0.30 -0.02 0.07 -0.04 2.02 1.73 3ia5A1 GLN 132 HG2 -0.07 -0.11 -0.06 -0.04 2.40 2.11 3ia5A1 GLN 132 HG3 -0.09 0.01 0.03 -0.04 2.39 2.30 3ia5A1 GLN 132 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 3ia5A1 GLN 132 HE22 -0.06 -0.04 -0.04 -0.04 7.69 7.51 3ia5A1 TYR 133 H 0.35 0.47 -0.35 -0.55 8.29 8.21 3ia5A1 TYR 133 HA -0.02 0.17 0.88 -0.75 4.56 4.83 3ia5A1 TYR 133 HB2 0.06 0.07 -0.06 -0.04 3.06 3.08 3ia5A1 TYR 133 HB3 -0.33 -0.04 0.11 -0.04 2.98 2.68 3ia5A1 TYR 133 HD2 0.19 0.02 -0.02 -0.04 7.15 7.30 3ia5A1 TYR 133 HE2 0.10 -0.04 -0.09 -0.04 6.85 6.77 3ia5A1 ASN 134 H -0.15 0.17 0.15 -0.55 8.53 8.15 3ia5A1 ASN 134 HA 0.05 0.16 0.81 -0.75 4.76 5.02 3ia5A1 ASN 134 HB2 -0.12 0.04 0.13 -0.04 2.88 2.89 3ia5A1 ASN 134 HB3 -0.03 -0.01 0.03 -0.04 2.79 2.75 3ia5A1 ASN 134 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 3ia5A1 ASN 134 HD22 -0.05 0.08 0.07 -0.04 7.74 7.80 3ia5A1 TRP 135 H 0.24 0.22 0.19 -0.55 7.97 8.06 3ia5A1 TRP 135 HA 0.05 0.31 1.01 -0.75 4.62 5.24 3ia5A1 TRP 135 HB2 0.11 -0.06 -0.08 -0.04 3.23 3.15 3ia5A1 TRP 135 HB3 0.06 -0.01 -0.15 -0.04 3.23 3.09 3ia5A1 TRP 135 HD1 0.21 0.09 -0.21 -0.04 7.22 7.27 3ia5A1 TRP 135 HE1 0.41 0.42 -0.09 -0.04 10.20 10.90 3ia5A1 TRP 135 HE3 0.02 -0.06 -0.75 -0.04 7.59 6.76 3ia5A1 TRP 135 HZ2 0.13 -0.03 -0.12 -0.04 7.44 7.38 3ia5A1 TRP 135 HZ3 0.00 0.06 -0.52 -0.04 7.13 6.63 3ia5A1 TRP 135 HH2 -0.01 0.09 -0.23 -0.04 7.19 7.00 3ia5A1 GLN 136 H 0.20 0.77 0.31 -0.55 8.47 9.20 3ia5A1 GLN 136 HA 0.12 0.14 0.90 -0.75 4.36 4.76 3ia5A1 GLN 136 HB2 0.08 0.03 0.05 -0.04 2.15 2.26 3ia5A1 GLN 136 HB3 0.06 0.06 -0.02 -0.04 2.02 2.08 3ia5A1 GLN 136 HG2 0.06 -0.01 -0.19 -0.04 2.40 2.22 3ia5A1 GLN 136 HG3 0.04 0.01 -0.06 -0.04 2.39 2.34 3ia5A1 GLN 136 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.93 3ia5A1 GLN 136 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 3ia5A1 GLU 137 H 0.07 0.16 0.12 -0.55 8.60 8.40 3ia5A1 GLU 137 HA 0.03 0.21 0.97 -0.75 4.29 4.75 3ia5A1 GLU 137 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 3ia5A1 GLU 137 HB3 0.06 -0.00 0.09 -0.04 1.99 2.09 3ia5A1 GLU 137 HG2 0.06 -0.04 -0.14 -0.04 2.34 2.18 3ia5A1 GLU 137 HG3 -0.02 -0.00 -0.04 -0.04 2.34 2.23 3ia5A1 ILE 138 H 0.00 0.64 0.39 -0.55 8.25 8.73 3ia5A1 ILE 138 HA 0.02 0.07 0.62 -0.75 4.18 4.14 3ia5A1 ILE 138 HB -0.02 0.04 0.12 -0.04 1.89 1.98 3ia5A1 ILE 138 HG12 0.03 -0.02 -0.03 -0.04 1.49 1.43 3ia5A1 ILE 138 HG13 0.03 0.02 -0.04 -0.04 1.21 1.19 3ia5A1 ILE 138 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 3ia5A1 ILE 138 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 3ia5A1 GLU 139 H 0.01 0.27 0.20 -0.55 8.60 8.53 3ia5A1 GLU 139 HA 0.00 0.11 0.49 -0.75 4.29 4.14 3ia5A1 GLU 139 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 3ia5A1 GLU 139 HB3 0.02 0.15 -0.29 -0.04 1.99 1.83 3ia5A1 GLU 139 HG2 0.08 -0.02 -0.12 -0.04 2.34 2.24 3ia5A1 GLU 139 HG3 0.19 -0.09 -0.34 -0.04 2.34 2.05 3ia5A1 HIS 140 H -0.21 0.30 0.21 -0.55 8.41 8.16 3ia5A1 HIS 140 HA 0.07 0.26 0.56 -0.75 4.63 4.77 3ia5A1 HIS 140 HB2 -0.00 0.07 0.12 -0.04 3.26 3.41 3ia5A1 HIS 140 HB3 -0.03 0.01 0.01 -0.04 3.20 3.15 3ia5A1 HIS 140 HD2 -0.03 -0.06 -0.24 -0.04 6.97 6.59 3ia5A1 HIS 140 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 3ia5A1 GLU 141 H 0.26 0.62 0.28 -0.55 8.60 9.22 3ia5A1 GLU 141 HA -0.10 0.12 0.74 -0.75 4.29 4.30 3ia5A1 GLU 141 HB2 0.21 -0.09 0.09 -0.04 2.09 2.27 3ia5A1 GLU 141 HB3 -0.23 0.05 0.05 -0.04 1.99 1.82 3ia5A1 GLU 141 HG2 0.01 0.08 -0.11 -0.04 2.34 2.27 3ia5A1 GLU 141 HG3 0.20 -0.15 -0.65 -0.04 2.34 1.71 3ia5A1 SER 142 H -0.15 0.18 0.15 -0.55 8.46 8.09 3ia5A1 SER 142 HA -0.07 0.17 1.12 -0.75 4.49 4.96 3ia5A1 SER 142 HB2 -0.09 -0.01 0.11 -0.04 3.95 3.92 3ia5A1 SER 142 HB3 -0.07 0.03 0.03 -0.04 3.93 3.88 3ia5A1 TYR 143 H -0.19 0.90 0.46 -0.55 8.29 8.90 3ia5A1 TYR 143 HA -0.19 0.16 1.06 -0.75 4.56 4.84 3ia5A1 TYR 143 HB2 -1.84 -0.03 0.07 -0.04 3.06 1.22 3ia5A1 TYR 143 HB3 -0.44 0.06 0.00 -0.04 2.98 2.56 3ia5A1 TYR 143 HD2 -0.12 0.03 -0.10 -0.04 7.15 6.92 3ia5A1 TYR 143 HE2 0.08 -0.01 -0.08 -0.04 6.85 6.80 3ia5A1 ALA 144 H -0.01 0.14 0.17 -0.55 8.40 8.16 3ia5A1 ALA 144 HA -0.01 0.02 0.73 -0.75 4.34 4.32 3ia5A1 ALA 144 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3ia5A1 ALA 145 H 0.05 -0.00 0.10 -0.55 8.40 8.01 3ia5A1 ALA 145 HA 0.17 0.27 0.50 -0.75 4.34 4.52 3ia5A1 ALA 145 HB3 0.05 -0.06 -0.23 -0.04 1.41 1.12 3ia5A1 ASP 146 H 0.07 0.37 0.20 -0.55 8.40 8.49 3ia5A1 ASP 146 HA 0.03 0.22 0.62 -0.75 4.63 4.74 3ia5A1 ASP 146 HB2 0.04 -0.10 0.21 -0.04 2.71 2.82 3ia5A1 ASP 146 HB3 0.07 0.23 -0.17 -0.04 2.70 2.79 3ia5A1 ASP 147 H 0.02 0.17 0.14 -0.55 8.40 8.19 3ia5A1 ASP 147 HA 0.00 0.14 0.25 -0.75 4.63 4.27 3ia5A1 LYS 148 H 0.02 -0.08 -0.21 -0.55 8.42 7.59 3ia5A1 LYS 148 HA -0.01 0.28 0.88 -0.75 4.32 4.71 3ia5A1 LYS 148 HB2 0.01 -0.04 -0.00 -0.04 1.87 1.79 3ia5A1 LYS 148 HB3 -0.00 0.02 0.06 -0.04 1.79 1.82 3ia5A1 LYS 148 HG2 -0.01 0.09 -0.09 -0.04 1.46 1.41 3ia5A1 LYS 148 HG3 0.00 -0.14 -0.26 -0.04 1.46 1.02 3ia5A1 LYS 148 HD2 0.00 0.03 -0.04 -0.04 1.69 1.64 3ia5A1 LYS 148 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.59 3ia5A1 LYS 148 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.87 3ia5A1 LYS 148 HE3 -0.00 0.04 -0.02 -0.04 2.99 2.96 3ia5A1 ASN 149 H 0.03 -0.08 -0.21 -0.55 8.53 7.73 3ia5A1 ASN 149 HA 0.02 0.29 0.94 -0.75 4.76 5.24 3ia5A1 ASN 149 HB2 0.14 0.01 0.20 -0.04 2.88 3.19 3ia5A1 ASN 149 HB3 -0.01 0.09 0.07 -0.04 2.79 2.91 3ia5A1 ASN 149 HD21 0.00 0.03 -0.09 -0.04 7.03 6.93 3ia5A1 ASN 149 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.74 3ia5A1 PRO 150 HA -0.09 0.11 0.18 -0.51 4.44 4.13 3ia5A1 PRO 150 HB2 -0.49 0.01 0.05 -0.04 2.28 1.81 3ia5A1 PRO 150 HB3 -0.13 0.03 0.09 -0.04 2.02 1.96 3ia5A1 PRO 150 HG2 -0.07 0.01 0.09 -0.04 2.03 2.03 3ia5A1 PRO 150 HG3 -0.03 0.04 0.03 -0.04 2.03 2.02 3ia5A1 PRO 150 HD2 0.03 0.35 0.22 -0.04 3.68 4.24 3ia5A1 PRO 150 HD3 0.01 0.32 0.04 -0.04 3.65 3.97 3ia5A1 HIS 151 H 0.02 0.11 -0.51 -0.55 8.41 7.49 3ia5A1 HIS 151 HA 0.05 0.16 0.97 -0.75 4.63 5.06 3ia5A1 HIS 151 HB2 0.01 -0.07 -0.08 -0.04 3.26 3.09 3ia5A1 HIS 151 HB3 0.01 0.13 0.07 -0.04 3.20 3.36 3ia5A1 HIS 151 HD2 0.01 0.11 -0.05 -0.04 6.97 6.99 3ia5A1 HIS 151 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 3ia5A1 ASN 152 H 0.14 0.14 0.23 -0.55 8.53 8.50 3ia5A1 ASN 152 HA 0.10 0.18 0.83 -0.75 4.76 5.10 3ia5A1 ASN 152 HB2 0.05 -0.04 0.15 -0.04 2.88 3.00 3ia5A1 ASN 152 HB3 0.01 0.09 0.14 -0.04 2.79 2.99 3ia5A1 ASN 152 HD21 0.02 0.01 0.07 -0.04 7.03 7.09 3ia5A1 ASN 152 HD22 0.02 0.01 0.07 -0.04 7.74 7.80 3ia5A1 TYR 153 H -0.23 0.62 0.32 -0.55 8.29 8.45 3ia5A1 TYR 153 HA 0.02 0.19 0.76 -0.75 4.56 4.78 3ia5A1 TYR 153 HB2 0.02 0.02 -0.14 -0.04 3.06 2.91 3ia5A1 TYR 153 HB3 -0.03 -0.00 -0.12 -0.04 2.98 2.79 3ia5A1 TYR 153 HD2 0.05 0.08 -0.36 -0.04 7.15 6.87 3ia5A1 TYR 153 HE2 -0.35 0.05 -0.14 -0.04 6.85 6.37 3ia5A1 ARG 154 H 0.17 0.74 0.29 -0.55 8.46 9.11 3ia5A1 ARG 154 HA 0.15 0.24 1.06 -0.75 4.34 5.04 3ia5A1 ARG 154 HB2 0.02 -0.04 -0.02 -0.04 1.90 1.82 3ia5A1 ARG 154 HB3 0.07 -0.02 0.15 -0.04 1.80 1.96 3ia5A1 ARG 154 HG2 0.09 0.09 -0.34 -0.04 1.67 1.47 3ia5A1 ARG 154 HG3 0.08 -0.03 -0.17 -0.04 1.67 1.51 3ia5A1 ARG 154 HD2 -0.09 -0.03 -0.07 -0.04 3.22 2.99 3ia5A1 ARG 154 HD3 -0.07 -0.03 -0.06 -0.04 3.22 3.02 3ia5A1 PHE 155 H 0.40 0.57 0.33 -0.55 8.34 9.08 3ia5A1 PHE 155 HA 0.09 0.20 0.97 -0.75 4.62 5.13 3ia5A1 PHE 155 HB2 0.21 -0.03 0.04 -0.04 3.15 3.33 3ia5A1 PHE 155 HB3 0.22 -0.05 0.14 -0.04 3.06 3.33 3ia5A1 PHE 155 HD2 0.07 -0.08 -0.30 -0.04 7.28 6.92 3ia5A1 PHE 155 HE2 0.08 -0.01 -0.23 -0.04 7.38 7.18 3ia5A1 PHE 155 HZ -0.10 0.03 -0.14 -0.04 7.32 7.07 3ia5A1 SER 156 H -0.89 0.63 0.36 -0.55 8.46 8.02 3ia5A1 SER 156 HA -0.30 0.26 1.01 -0.75 4.49 4.70 3ia5A1 SER 156 HB2 -0.05 -0.01 -0.09 -0.04 3.95 3.77 3ia5A1 SER 156 HB3 -0.13 0.01 0.10 -0.04 3.93 3.87 3ia5A1 LEU 157 H -0.27 0.57 0.29 -0.55 8.37 8.41 3ia5A1 LEU 157 HA -0.45 0.35 1.07 -0.75 4.35 4.57 3ia5A1 LEU 157 HB2 -0.16 -0.00 0.03 -0.04 1.64 1.47 3ia5A1 LEU 157 HB3 -0.10 -0.12 0.23 -0.04 1.64 1.60 3ia5A1 LEU 157 HG -0.16 -0.05 -0.16 -0.04 1.64 1.22 3ia5A1 LEU 157 HD13 -0.81 0.04 -0.09 -0.04 0.93 0.03 3ia5A1 LEU 157 HD23 -0.16 0.00 -0.07 -0.04 0.89 0.62 3ia5A1 LEU 158 H -0.28 0.59 0.26 -0.55 8.37 8.39 3ia5A1 LEU 158 HA 0.02 0.24 1.01 -0.75 4.35 4.87 3ia5A1 LEU 158 HB2 -0.48 -0.08 0.09 -0.04 1.64 1.13 3ia5A1 LEU 158 HB3 0.02 0.05 -0.07 -0.04 1.64 1.59 3ia5A1 LEU 158 HG -0.32 0.00 -0.11 -0.04 1.64 1.18 3ia5A1 LEU 158 HD13 -0.49 -0.00 -0.12 -0.04 0.93 0.28 3ia5A1 LEU 158 HD23 -0.02 -0.00 -0.22 -0.04 0.89 0.61 3ia5A1 GLU 159 H 0.21 0.84 0.43 -0.55 8.60 9.53 3ia5A1 GLU 159 HA 0.28 0.31 1.19 -0.75 4.29 5.32 3ia5A1 GLU 159 HB2 0.08 -0.08 0.00 -0.04 2.09 2.05 3ia5A1 GLU 159 HB3 0.09 -0.07 0.08 -0.04 1.99 2.05 3ia5A1 GLU 159 HG2 0.06 0.16 0.10 -0.04 2.34 2.62 3ia5A1 GLU 159 HG3 0.10 0.08 0.15 -0.04 2.34 2.63 3ia5A1 ARG 160 H 0.13 0.70 0.33 -0.55 8.46 9.07 3ia5A1 ARG 160 HA -0.75 0.13 0.61 -0.75 4.34 3.58 3ia5A1 ARG 160 HB2 -0.59 0.09 0.15 -0.04 1.90 1.51 3ia5A1 ARG 160 HB3 -0.20 -0.05 0.22 -0.04 1.80 1.73 3ia5A1 ARG 160 HG2 -0.34 -0.03 0.01 -0.04 1.67 1.27 3ia5A1 ARG 160 HG3 -0.43 0.04 0.03 -0.04 1.67 1.27 3ia5A1 ARG 160 HD2 -1.14 -0.01 0.06 -0.04 3.22 2.09 3ia5A1 ARG 160 HD3 -1.32 0.05 0.00 -0.04 3.22 1.92 3ia5A1 VAL 161 H -0.33 0.59 0.21 -0.55 8.24 8.16 3ia5A1 VAL 161 HA -0.07 0.24 0.73 -0.75 4.13 4.28 3ia5A1 VAL 161 HB -0.08 -0.02 -0.16 -0.04 2.12 1.82 3ia5A1 VAL 161 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.88 3ia5A1 VAL 161 HG23 0.01 0.02 -0.23 -0.04 0.95 0.70