============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 6 0.840 19.086 39.840 7.183 -99.200 -91.000 TYR 10 0.840 23.863 35.296 -1.020 -99.200 -91.000 PHE 24 1.000 43.783 57.468 18.744 -99.200 -91.000 HIS 25 0.900 48.613 61.779 13.473 -99.200 -91.000 PHE 47 1.000 32.978 38.888 14.123 -99.200 -91.000 TYR 52 0.840 31.377 37.084 8.976 -99.200 -91.000 HIS 77 0.900 31.198 43.520 -0.313 -99.200 -91.000 PHE 83 1.000 31.351 45.588 5.433 -99.200 -91.000 HIS 90 0.900 40.886 57.833 22.376 -99.200 -91.000 PHE 97 1.000 38.639 61.854 18.104 -99.200 -91.000 PHE 111 1.000 32.303 56.000 1.722 -99.200 -91.000 PHE 112 1.000 30.304 49.320 3.545 -99.200 -91.000 PHE 127 1.000 28.713 49.521 9.237 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i3oA1 SER 148 HA -0.00 -0.02 0.13 -0.75 4.49 3.84 1i3oA1 SER 148 HB2 -0.00 0.01 0.04 -0.04 3.95 3.95 1i3oA1 SER 148 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.87 1i3oA1 LEU 149 H -0.01 0.19 -0.01 -0.55 8.37 7.99 1i3oA1 LEU 149 HA -0.00 -0.01 0.34 -0.75 4.35 3.93 1i3oA1 LEU 149 HB2 -0.00 -0.04 -0.13 -0.04 1.64 1.42 1i3oA1 LEU 149 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.57 1i3oA1 LEU 149 HG -0.00 0.26 0.06 -0.04 1.64 1.91 1i3oA1 LEU 149 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.85 1i3oA1 LEU 149 HD23 -0.00 -0.03 0.12 -0.04 0.89 0.94 1i3oA1 ASP 150 H -0.01 0.12 0.12 -0.55 8.40 8.09 1i3oA1 ASP 150 HA -0.01 0.05 0.42 -0.75 4.63 4.33 1i3oA1 ASP 150 HB2 -0.01 -0.06 -0.15 -0.04 2.71 2.45 1i3oA1 ASP 150 HB3 -0.02 0.11 0.15 -0.04 2.70 2.90 1i3oA1 ASN 151 H -0.02 0.05 0.02 -0.55 8.53 8.04 1i3oA1 ASN 151 HA -0.06 0.24 0.81 -0.75 4.76 5.00 1i3oA1 ASN 151 HB2 -0.02 -0.00 0.15 -0.04 2.88 2.96 1i3oA1 ASN 151 HB3 -0.02 0.07 -0.06 -0.04 2.79 2.73 1i3oA1 ASN 151 HD21 -0.00 0.04 -0.10 -0.04 7.03 6.93 1i3oA1 ASN 151 HD22 -0.01 -0.02 -0.15 -0.04 7.74 7.51 1i3oA1 SER 152 H -0.04 0.16 0.08 -0.55 8.46 8.11 1i3oA1 SER 152 HA -0.03 0.13 0.67 -0.75 4.49 4.51 1i3oA1 SER 152 HB2 0.05 0.04 0.10 -0.04 3.95 4.09 1i3oA1 SER 152 HB3 0.01 -0.05 -0.14 -0.04 3.93 3.70 1i3oA1 TYR 153 H 0.15 0.10 0.10 -0.55 8.29 8.09 1i3oA1 TYR 153 HA 0.05 0.07 0.44 -0.75 4.56 4.36 1i3oA1 TYR 153 HB2 0.04 -0.06 0.07 -0.04 3.06 3.08 1i3oA1 TYR 153 HB3 0.05 0.20 0.03 -0.04 2.98 3.22 1i3oA1 TYR 153 HD2 0.04 0.06 0.12 -0.04 7.15 7.33 1i3oA1 TYR 153 HE2 0.03 0.03 -0.10 -0.04 6.85 6.77 1i3oA1 LYS 154 H 0.23 0.19 0.23 -0.55 8.42 8.51 1i3oA1 LYS 154 HA 0.12 0.02 0.64 -0.75 4.32 4.34 1i3oA1 LYS 154 HB2 0.13 0.01 0.18 -0.04 1.87 2.15 1i3oA1 LYS 154 HB3 0.36 0.11 0.25 -0.04 1.79 2.46 1i3oA1 LYS 154 HG2 0.15 -0.19 -0.10 -0.04 1.46 1.28 1i3oA1 LYS 154 HG3 0.04 -0.01 0.09 -0.04 1.46 1.53 1i3oA1 LYS 154 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 1i3oA1 LYS 154 HD3 -0.29 0.08 0.02 -0.04 1.68 1.45 1i3oA1 LYS 154 HE2 -0.12 -0.01 0.02 -0.04 2.99 2.84 1i3oA1 LYS 154 HE3 -0.37 0.04 0.01 -0.04 2.99 2.63 1i3oA1 MET 155 H 0.11 0.12 0.19 -0.55 8.47 8.33 1i3oA1 MET 155 HA 0.14 0.30 0.94 -0.75 4.52 5.15 1i3oA1 MET 155 HB2 0.06 -0.05 0.06 -0.04 2.15 2.18 1i3oA1 MET 155 HB3 0.04 0.06 0.15 -0.04 2.03 2.24 1i3oA1 MET 155 HG2 0.11 0.08 -0.31 -0.04 2.63 2.47 1i3oA1 MET 155 HG3 0.07 -0.05 -0.06 -0.04 2.56 2.48 1i3oA1 MET 155 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 1i3oA1 ASP 156 H 0.11 -0.04 -0.05 -0.55 8.40 7.88 1i3oA1 ASP 156 HA 0.04 0.10 0.45 -0.75 4.63 4.47 1i3oA1 ASP 156 HB2 -0.07 -0.03 0.02 -0.04 2.71 2.58 1i3oA1 ASP 156 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 1i3oA1 TYR 156 H 0.19 -0.04 -0.17 -0.55 8.29 7.72 1i3oA1 TYR 156 HA 0.01 -0.07 0.27 -0.75 4.56 4.01 1i3oA1 TYR 156 HB2 0.01 0.02 -0.28 -0.04 3.06 2.78 1i3oA1 TYR 156 HB3 0.02 0.15 -0.36 -0.04 2.98 2.75 1i3oA1 TYR 156 HD2 0.03 -0.04 -0.07 -0.04 7.15 7.03 1i3oA1 TYR 156 HE2 0.05 -0.03 0.05 -0.04 6.85 6.87 1i3oA1 PRO 161 HA 0.03 -0.02 0.45 -0.51 4.44 4.39 1i3oA1 PRO 161 HB2 0.06 -0.08 0.26 -0.04 2.28 2.49 1i3oA1 PRO 161 HB3 0.03 -0.06 0.14 -0.04 2.02 2.09 1i3oA1 PRO 161 HG2 0.05 -0.05 0.14 -0.04 2.03 2.13 1i3oA1 PRO 161 HG3 0.03 -0.02 0.14 -0.04 2.03 2.14 1i3oA1 PRO 161 HD2 0.18 0.16 0.24 -0.04 3.68 4.22 1i3oA1 PRO 161 HD3 0.03 0.01 0.18 -0.04 3.65 3.83 1i3oA1 GLU 162 H 0.06 0.34 0.08 -0.55 8.60 8.53 1i3oA1 GLU 162 HA -0.00 0.10 0.68 -0.75 4.29 4.31 1i3oA1 GLU 162 HB2 0.04 0.02 -0.09 -0.04 2.09 2.02 1i3oA1 GLU 162 HB3 0.02 -0.15 0.06 -0.04 1.99 1.87 1i3oA1 GLU 162 HG2 0.02 0.03 0.01 -0.04 2.34 2.35 1i3oA1 GLU 162 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 1i3oA1 MET 162 H -0.09 0.19 0.27 -0.55 8.47 8.29 1i3oA1 MET 162 HA -0.15 0.19 0.59 -0.75 4.52 4.39 1i3oA1 MET 162 HB2 -0.24 0.07 0.16 -0.04 2.15 2.10 1i3oA1 MET 162 HB3 -0.49 0.04 -0.00 -0.04 2.03 1.53 1i3oA1 MET 162 HG2 -0.77 0.19 -0.12 -0.04 2.63 1.88 1i3oA1 MET 162 HG3 -1.18 -0.13 -0.10 -0.04 2.56 1.11 1i3oA1 MET 162 HE3 -0.08 -0.02 0.05 -0.04 2.10 2.00 1i3oA1 GLY 163 H -0.05 0.00 0.03 -0.55 8.43 7.87 1i3oA1 GLY 163 HA2 0.12 -0.02 0.30 -0.51 4.01 3.90 1i3oA1 GLY 163 HA3 0.13 0.38 0.84 -0.51 4.01 4.86 1i3oA1 LEU 164 H 0.29 0.23 0.22 -0.55 8.37 8.56 1i3oA1 LEU 164 HA 0.16 0.20 0.69 -0.75 4.35 4.64 1i3oA1 LEU 164 HB2 0.45 0.03 0.18 -0.04 1.64 2.27 1i3oA1 LEU 164 HB3 0.24 -0.03 0.00 -0.04 1.64 1.81 1i3oA1 LEU 164 HG 0.15 0.02 0.02 -0.04 1.64 1.79 1i3oA1 LEU 164 HD13 0.13 0.01 -0.04 -0.04 0.93 0.98 1i3oA1 LEU 164 HD23 0.32 0.00 0.00 -0.04 0.89 1.17 1i3oA1 CYS 165 H -0.00 0.42 0.04 -0.55 8.50 8.41 1i3oA1 CYS 165 HA -0.49 0.31 0.79 -0.75 4.58 4.44 1i3oA1 CYS 165 HB2 -0.38 0.09 -0.24 -0.04 2.97 2.39 1i3oA1 CYS 165 HB3 -0.12 -0.07 -0.10 -0.04 2.97 2.64 1i3oA1 ILE 166 H -0.35 0.49 0.19 -0.55 8.25 8.03 1i3oA1 ILE 166 HA -0.07 0.16 0.69 -0.75 4.18 4.21 1i3oA1 ILE 166 HB -0.09 -0.06 0.18 -0.04 1.89 1.88 1i3oA1 ILE 166 HG12 0.08 0.03 0.04 -0.04 1.49 1.60 1i3oA1 ILE 166 HG13 0.26 0.01 -0.02 -0.04 1.21 1.42 1i3oA1 ILE 166 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1i3oA1 ILE 166 HD13 0.10 0.00 -0.04 -0.04 0.88 0.90 1i3oA1 ILE 167 H -0.08 0.58 0.31 -0.55 8.25 8.52 1i3oA1 ILE 167 HA -0.13 0.18 1.04 -0.75 4.18 4.51 1i3oA1 ILE 167 HB -0.07 -0.04 0.16 -0.04 1.89 1.90 1i3oA1 ILE 167 HG12 -0.22 0.01 -0.15 -0.04 1.49 1.08 1i3oA1 ILE 167 HG13 -0.21 0.12 -0.32 -0.04 1.21 0.77 1i3oA1 ILE 167 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1i3oA1 ILE 167 HD13 -0.10 -0.00 -0.15 -0.04 0.88 0.59 1i3oA1 ILE 168 H -0.04 0.79 0.30 -0.55 8.25 8.74 1i3oA1 ILE 168 HA -0.01 0.11 0.90 -0.75 4.18 4.43 1i3oA1 ILE 168 HB 0.02 -0.02 0.23 -0.04 1.89 2.08 1i3oA1 ILE 168 HG12 0.02 0.01 -0.14 -0.04 1.49 1.33 1i3oA1 ILE 168 HG13 0.01 0.06 -0.16 -0.04 1.21 1.07 1i3oA1 ILE 168 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 1i3oA1 ILE 168 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 1i3oA1 ASN 169 H -0.02 0.83 0.38 -0.55 8.53 9.18 1i3oA1 ASN 169 HA -0.01 0.20 0.96 -0.75 4.76 5.16 1i3oA1 ASN 169 HB2 -0.02 0.02 0.01 -0.04 2.88 2.86 1i3oA1 ASN 169 HB3 -0.02 0.06 0.30 -0.04 2.79 3.09 1i3oA1 ASN 169 HD21 -0.01 -0.13 -0.22 -0.04 7.03 6.63 1i3oA1 ASN 169 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1i3oA1 ASN 170 H 0.01 0.76 0.30 -0.55 8.53 9.05 1i3oA1 ASN 170 HA -0.12 -0.22 0.95 -0.75 4.76 4.61 1i3oA1 ASN 170 HB2 0.08 0.25 0.34 -0.04 2.88 3.51 1i3oA1 ASN 170 HB3 -0.23 -0.01 0.00 -0.04 2.79 2.51 1i3oA1 ASN 170 HD21 0.06 -0.09 0.06 -0.04 7.03 7.01 1i3oA1 ASN 170 HD22 0.16 0.42 0.15 -0.04 7.74 8.43 1i3oA1 LYS 171 H -0.14 0.05 0.26 -0.55 8.42 8.03 1i3oA1 LYS 171 HA 0.04 0.24 0.90 -0.75 4.32 4.74 1i3oA1 LYS 171 HB2 -0.02 0.01 -0.05 -0.04 1.87 1.77 1i3oA1 LYS 171 HB3 -0.04 0.01 0.12 -0.04 1.79 1.84 1i3oA1 LYS 171 HG2 0.01 0.03 -0.28 -0.04 1.46 1.18 1i3oA1 LYS 171 HG3 0.03 -0.05 -0.15 -0.04 1.46 1.25 1i3oA1 LYS 171 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1i3oA1 LYS 171 HD3 0.00 -0.11 -0.02 -0.04 1.68 1.52 1i3oA1 LYS 171 HE2 -0.02 0.02 0.00 -0.04 2.99 2.95 1i3oA1 LYS 171 HE3 -0.01 0.04 -0.03 -0.04 2.99 2.95 1i3oA1 ASN 172 H -0.21 0.06 0.19 -0.55 8.53 8.02 1i3oA1 ASN 172 HA 0.09 0.19 1.01 -0.75 4.76 5.29 1i3oA1 ASN 172 HB2 -0.07 0.01 0.04 -0.04 2.88 2.82 1i3oA1 ASN 172 HB3 0.01 0.08 0.04 -0.04 2.79 2.88 1i3oA1 ASN 172 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 1i3oA1 ASN 172 HD22 0.03 0.06 -0.02 -0.04 7.74 7.76 1i3oA1 PHE 173 H 0.31 0.24 0.08 -0.55 8.34 8.41 1i3oA1 PHE 173 HA 0.18 0.14 1.04 -0.75 4.62 5.23 1i3oA1 PHE 173 HB2 0.07 0.18 -0.07 -0.04 3.15 3.29 1i3oA1 PHE 173 HB3 0.11 0.06 0.05 -0.04 3.06 3.24 1i3oA1 PHE 173 HD2 0.14 0.04 -0.28 -0.04 7.28 7.13 1i3oA1 PHE 173 HE2 0.06 0.05 -0.33 -0.04 7.38 7.12 1i3oA1 PHE 173 HZ -0.09 0.05 -0.06 -0.04 7.32 7.18 1i3oA1 HIS 174 H 0.54 0.59 0.29 -0.55 8.41 9.29 1i3oA1 HIS 174 HA 0.06 0.04 0.44 -0.75 4.63 4.43 1i3oA1 HIS 174 HB2 0.10 0.03 0.19 -0.04 3.26 3.55 1i3oA1 HIS 174 HB3 0.06 -0.12 0.10 -0.04 3.20 3.20 1i3oA1 HIS 174 HD2 0.04 0.02 0.04 -0.04 6.97 7.02 1i3oA1 HIS 174 HE1 0.01 0.00 -0.10 -0.04 7.75 7.61 1i3oA1 LYS 175 H 0.08 0.16 0.22 -0.55 8.42 8.32 1i3oA1 LYS 175 HA 0.07 0.14 0.39 -0.75 4.32 4.17 1i3oA1 LYS 175 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 1i3oA1 LYS 175 HB3 0.04 0.05 0.09 -0.04 1.79 1.93 1i3oA1 LYS 175 HG2 0.03 0.05 0.08 -0.04 1.46 1.58 1i3oA1 LYS 175 HG3 0.03 -0.03 0.13 -0.04 1.46 1.54 1i3oA1 LYS 175 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 1i3oA1 LYS 175 HD3 0.02 0.03 0.04 -0.04 1.68 1.72 1i3oA1 LYS 175 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1i3oA1 LYS 175 HE3 0.00 -0.02 0.04 -0.04 2.99 2.97 1i3oA1 SER 175 H 0.15 -0.02 -0.37 -0.55 8.46 7.67 1i3oA1 SER 175 HA 0.06 0.11 0.31 -0.75 4.49 4.22 1i3oA1 SER 175 HB2 0.07 0.06 0.06 -0.04 3.95 4.10 1i3oA1 SER 175 HB3 0.10 -0.04 0.07 -0.04 3.93 4.03 1i3oA1 THR 175 H 0.13 0.47 -0.40 -0.55 8.28 7.93 1i3oA1 THR 175 HA 0.10 0.14 0.56 -0.75 4.39 4.44 1i3oA1 THR 175 HB 0.09 -0.04 -0.03 -0.04 4.32 4.29 1i3oA1 THR 175 HG23 0.20 0.01 -0.18 -0.04 1.22 1.20 1i3oA1 GLY 175 H 0.04 0.27 -0.17 -0.55 8.43 8.01 1i3oA1 GLY 175 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1i3oA1 GLY 175 HA3 -0.04 0.11 0.52 -0.51 4.01 4.10 1i3oA1 MET 176 H -0.11 -0.04 -0.56 -0.55 8.47 7.21 1i3oA1 MET 176 HA -0.41 0.07 0.52 -0.75 4.52 3.95 1i3oA1 MET 176 HB2 -0.44 -0.06 -0.05 -0.04 2.15 1.55 1i3oA1 MET 176 HB3 -1.16 0.06 -0.04 -0.04 2.03 0.85 1i3oA1 MET 176 HG2 -0.39 0.09 -0.23 -0.04 2.63 2.06 1i3oA1 MET 176 HG3 -1.03 -0.06 -0.11 -0.04 2.56 1.32 1i3oA1 MET 176 HE3 -0.25 0.02 -0.09 -0.04 2.10 1.73 1i3oA1 THR 177 H -0.25 0.09 0.16 -0.55 8.28 7.73 1i3oA1 THR 177 HA 0.02 0.10 0.59 -0.75 4.39 4.35 1i3oA1 THR 177 HB 0.02 -0.07 0.17 -0.04 4.32 4.40 1i3oA1 THR 177 HG23 -0.05 0.01 0.05 -0.04 1.22 1.20 1i3oA1 SER 178 H 0.09 0.05 0.19 -0.55 8.46 8.25 1i3oA1 SER 178 HA 0.31 0.21 0.54 -0.75 4.49 4.79 1i3oA1 SER 178 HB2 0.09 -0.00 0.13 -0.04 3.95 4.13 1i3oA1 SER 178 HB3 0.10 -0.00 0.19 -0.04 3.93 4.17 1i3oA1 ARG 179 H 0.15 0.45 0.22 -0.55 8.46 8.72 1i3oA1 ARG 179 HA 0.03 0.23 0.89 -0.75 4.34 4.73 1i3oA1 ARG 179 HB2 0.05 0.00 0.27 -0.04 1.90 2.18 1i3oA1 ARG 179 HB3 -0.03 -0.01 0.14 -0.04 1.80 1.86 1i3oA1 ARG 179 HG2 -0.24 0.05 -0.10 -0.04 1.67 1.33 1i3oA1 ARG 179 HG3 -0.08 0.05 -0.18 -0.04 1.67 1.42 1i3oA1 ARG 179 HD2 -1.25 -0.11 -0.14 -0.04 3.22 1.69 1i3oA1 ARG 179 HD3 -0.04 0.21 0.03 -0.04 3.22 3.38 1i3oA1 SER 180 H 0.04 0.19 -0.23 -0.55 8.46 7.92 1i3oA1 SER 180 HA 0.02 -0.05 0.42 -0.75 4.49 4.12 1i3oA1 SER 180 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 1i3oA1 SER 180 HB3 0.02 0.02 0.09 -0.04 3.93 4.02 1i3oA1 GLY 181 H 0.01 0.08 0.20 -0.55 8.43 8.18 1i3oA1 GLY 181 HA2 0.00 -0.01 0.38 -0.51 4.01 3.88 1i3oA1 GLY 181 HA3 0.00 0.25 0.61 -0.51 4.01 4.37 1i3oA1 THR 182 H 0.01 0.39 -0.21 -0.55 8.28 7.92 1i3oA1 THR 182 HA -0.00 0.12 0.40 -0.75 4.39 4.15 1i3oA1 THR 182 HB 0.00 0.32 0.13 -0.04 4.32 4.73 1i3oA1 THR 182 HG23 -0.00 -0.05 -0.13 -0.04 1.22 0.99 1i3oA1 ASP 183 H -0.00 0.04 -0.19 -0.55 8.40 7.71 1i3oA1 ASP 183 HA -0.01 0.09 0.39 -0.75 4.63 4.35 1i3oA1 ASP 183 HB2 -0.00 -0.03 0.04 -0.04 2.71 2.68 1i3oA1 ASP 183 HB3 -0.00 0.08 -0.02 -0.04 2.70 2.71 1i3oA1 VAL 184 H 0.00 0.19 -0.28 -0.55 8.24 7.59 1i3oA1 VAL 184 HA 0.00 0.05 0.37 -0.75 4.13 3.80 1i3oA1 VAL 184 HB 0.00 0.17 0.09 -0.04 2.12 2.35 1i3oA1 VAL 184 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1i3oA1 VAL 184 HG23 0.00 -0.02 0.06 -0.04 0.95 0.94 1i3oA1 ASP 185 H 0.00 0.27 -0.36 -0.55 8.40 7.76 1i3oA1 ASP 185 HA 0.01 0.05 0.40 -0.75 4.63 4.34 1i3oA1 ASP 185 HB2 -0.00 0.25 0.21 -0.04 2.71 3.13 1i3oA1 ASP 185 HB3 -0.00 -0.01 -0.05 -0.04 2.70 2.59 1i3oA1 ALA 186 H -0.01 0.47 0.03 -0.55 8.40 8.35 1i3oA1 ALA 186 HA -0.02 0.01 0.28 -0.75 4.34 3.86 1i3oA1 ALA 186 HB3 -0.01 0.00 0.07 -0.04 1.41 1.43 1i3oA1 ALA 187 H 0.00 0.63 -0.42 -0.55 8.40 8.07 1i3oA1 ALA 187 HA 0.01 0.01 0.45 -0.75 4.34 4.05 1i3oA1 ALA 187 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 1i3oA1 ASN 188 H 0.01 0.70 0.10 -0.55 8.53 8.80 1i3oA1 ASN 188 HA 0.02 -0.04 0.33 -0.75 4.76 4.31 1i3oA1 ASN 188 HB2 0.01 0.09 0.19 -0.04 2.88 3.13 1i3oA1 ASN 188 HB3 0.02 0.02 0.14 -0.04 2.79 2.93 1i3oA1 ASN 188 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 1i3oA1 ASN 188 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1i3oA1 LEU 189 H 0.03 0.76 -0.19 -0.55 8.37 8.42 1i3oA1 LEU 189 HA 0.16 -0.00 0.39 -0.75 4.35 4.14 1i3oA1 LEU 189 HB2 -0.00 0.09 0.01 -0.04 1.64 1.70 1i3oA1 LEU 189 HB3 -0.01 -0.02 -0.11 -0.04 1.64 1.45 1i3oA1 LEU 189 HG 0.03 -0.00 -0.05 -0.04 1.64 1.58 1i3oA1 LEU 189 HD13 -0.04 -0.02 -0.20 -0.04 0.93 0.63 1i3oA1 LEU 189 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 1i3oA1 ARG 190 H 0.03 0.49 -0.15 -0.55 8.46 8.28 1i3oA1 ARG 190 HA 0.05 -0.03 0.33 -0.75 4.34 3.93 1i3oA1 ARG 190 HB2 0.01 0.10 0.21 -0.04 1.90 2.18 1i3oA1 ARG 190 HB3 0.02 0.09 0.22 -0.04 1.80 2.09 1i3oA1 ARG 190 HG2 0.03 -0.01 -0.14 -0.04 1.67 1.52 1i3oA1 ARG 190 HG3 0.02 -0.06 0.01 -0.04 1.67 1.59 1i3oA1 ARG 190 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 1i3oA1 ARG 190 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1i3oA1 GLU 191 H 0.04 0.47 -0.10 -0.55 8.60 8.46 1i3oA1 GLU 191 HA 0.03 -0.00 0.39 -0.75 4.29 3.95 1i3oA1 GLU 191 HB2 0.02 -0.04 0.07 -0.04 2.09 2.10 1i3oA1 GLU 191 HB3 0.02 0.10 0.13 -0.04 1.99 2.20 1i3oA1 GLU 191 HG2 0.00 0.03 -0.29 -0.04 2.34 2.05 1i3oA1 GLU 191 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 1i3oA1 THR 192 H 0.04 0.63 -0.08 -0.55 8.28 8.33 1i3oA1 THR 192 HA -0.05 -0.02 0.34 -0.75 4.39 3.91 1i3oA1 THR 192 HB 0.08 0.08 0.20 -0.04 4.32 4.63 1i3oA1 THR 192 HG23 -0.32 -0.02 -0.15 -0.04 1.22 0.69 1i3oA1 PHE 193 H 0.27 0.73 -0.04 -0.55 8.34 8.74 1i3oA1 PHE 193 HA 0.03 0.07 0.47 -0.75 4.62 4.44 1i3oA1 PHE 193 HB2 -0.08 0.10 -0.00 -0.04 3.15 3.13 1i3oA1 PHE 193 HB3 -0.09 -0.04 -0.06 -0.04 3.06 2.82 1i3oA1 PHE 193 HD2 -0.45 0.12 -0.04 -0.04 7.28 6.87 1i3oA1 PHE 193 HE2 -0.26 -0.01 -0.10 -0.04 7.38 6.97 1i3oA1 PHE 193 HZ -0.17 -0.02 -0.11 -0.04 7.32 6.98 1i3oA1 ARG 194 H 0.11 0.53 -0.24 -0.55 8.46 8.30 1i3oA1 ARG 194 HA 0.11 0.14 0.61 -0.75 4.34 4.44 1i3oA1 ARG 194 HB2 0.05 0.10 0.25 -0.04 1.90 2.25 1i3oA1 ARG 194 HB3 0.04 -0.06 0.06 -0.04 1.80 1.80 1i3oA1 ARG 194 HG2 0.06 -0.04 0.09 -0.04 1.67 1.73 1i3oA1 ARG 194 HG3 0.07 0.15 0.09 -0.04 1.67 1.94 1i3oA1 ARG 194 HD2 0.03 -0.08 -0.05 -0.04 3.22 3.07 1i3oA1 ARG 194 HD3 0.03 -0.03 -0.15 -0.04 3.22 3.03 1i3oA1 ASN 195 H 0.03 0.67 0.03 -0.55 8.53 8.71 1i3oA1 ASN 195 HA 0.01 -0.01 0.35 -0.75 4.76 4.35 1i3oA1 ASN 195 HB2 -0.03 0.21 0.14 -0.04 2.88 3.15 1i3oA1 ASN 195 HB3 -0.02 -0.07 0.10 -0.04 2.79 2.76 1i3oA1 ASN 195 HD21 -0.00 -0.10 -0.03 -0.04 7.03 6.86 1i3oA1 ASN 195 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.63 1i3oA1 LEU 196 H 0.05 0.09 -1.00 -0.55 8.37 6.97 1i3oA1 LEU 196 HA 0.00 0.10 0.65 -0.75 4.35 4.35 1i3oA1 LEU 196 HB2 0.18 0.04 0.07 -0.04 1.64 1.88 1i3oA1 LEU 196 HB3 0.15 -0.03 0.10 -0.04 1.64 1.82 1i3oA1 LEU 196 HG -0.15 0.22 -0.04 -0.04 1.64 1.62 1i3oA1 LEU 196 HD13 -0.45 -0.04 -0.09 -0.04 0.93 0.30 1i3oA1 LEU 196 HD23 -0.06 -0.00 -0.05 -0.04 0.89 0.74 1i3oA1 LYS 197 H 0.05 0.76 -0.28 -0.55 8.42 8.40 1i3oA1 LYS 197 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1i3oA1 LYS 197 HB2 -0.09 0.26 0.18 -0.04 1.87 2.18 1i3oA1 LYS 197 HB3 -0.05 -0.10 0.25 -0.04 1.79 1.85 1i3oA1 LYS 197 HG2 -0.02 0.04 -0.35 -0.04 1.46 1.09 1i3oA1 LYS 197 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1i3oA1 LYS 197 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 1i3oA1 LYS 197 HD3 0.00 0.09 0.07 -0.04 1.68 1.81 1i3oA1 LYS 197 HE2 -0.00 0.16 -0.01 -0.04 2.99 3.09 1i3oA1 LYS 197 HE3 -0.00 -0.07 0.00 -0.04 2.99 2.88 1i3oA1 TYR 198 H 0.23 0.45 0.02 -0.55 8.29 8.44 1i3oA1 TYR 198 HA 0.04 0.12 0.63 -0.75 4.56 4.60 1i3oA1 TYR 198 HB2 0.15 0.15 -0.06 -0.04 3.06 3.26 1i3oA1 TYR 198 HB3 0.05 -0.10 -0.29 -0.04 2.98 2.59 1i3oA1 TYR 198 HD2 0.06 0.05 -0.41 -0.04 7.15 6.81 1i3oA1 TYR 198 HE2 0.01 -0.03 -0.23 -0.04 6.85 6.55 1i3oA1 GLU 199 H 0.16 0.66 0.20 -0.55 8.60 9.08 1i3oA1 GLU 199 HA 0.07 0.12 0.70 -0.75 4.29 4.42 1i3oA1 GLU 199 HB2 0.05 0.01 0.06 -0.04 2.09 2.17 1i3oA1 GLU 199 HB3 0.09 -0.05 0.13 -0.04 1.99 2.12 1i3oA1 GLU 199 HG2 0.05 0.02 -0.22 -0.04 2.34 2.15 1i3oA1 GLU 199 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 1i3oA1 VAL 200 H 0.07 0.26 0.02 -0.55 8.24 8.04 1i3oA1 VAL 200 HA 0.00 0.12 0.54 -0.75 4.13 4.04 1i3oA1 VAL 200 HB 0.03 -0.03 0.06 -0.04 2.12 2.15 1i3oA1 VAL 200 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.79 1i3oA1 VAL 200 HG23 0.08 0.08 -0.15 -0.04 0.95 0.92 1i3oA1 ARG 201 H -0.03 0.48 0.18 -0.55 8.46 8.53 1i3oA1 ARG 201 HA 0.01 0.13 0.83 -0.75 4.34 4.55 1i3oA1 ARG 201 HB2 0.01 -0.08 0.11 -0.04 1.90 1.90 1i3oA1 ARG 201 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 1i3oA1 ARG 201 HG2 0.02 0.10 -0.15 -0.04 1.67 1.60 1i3oA1 ARG 201 HG3 0.04 0.07 -0.43 -0.04 1.67 1.31 1i3oA1 ARG 201 HD2 0.05 -0.05 -0.05 -0.04 3.22 3.13 1i3oA1 ARG 201 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 1i3oA1 ASN 202 H -0.01 0.14 0.12 -0.55 8.53 8.24 1i3oA1 ASN 202 HA -0.03 0.21 0.92 -0.75 4.76 5.10 1i3oA1 ASN 202 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 1i3oA1 ASN 202 HB3 -0.02 -0.00 0.08 -0.04 2.79 2.80 1i3oA1 ASN 202 HD21 -0.01 0.12 0.03 -0.04 7.03 7.12 1i3oA1 ASN 202 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.65 1i3oA1 LYS 203 H -0.02 0.60 0.47 -0.55 8.42 8.92 1i3oA1 LYS 203 HA -0.01 0.14 0.79 -0.75 4.32 4.49 1i3oA1 LYS 203 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 1i3oA1 LYS 203 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 1i3oA1 LYS 203 HG2 0.00 0.06 -0.55 -0.04 1.46 0.93 1i3oA1 LYS 203 HG3 0.01 -0.03 -0.14 -0.04 1.46 1.27 1i3oA1 LYS 203 HD2 0.01 -0.08 0.01 -0.04 1.69 1.58 1i3oA1 LYS 203 HD3 0.00 0.22 0.12 -0.04 1.68 1.98 1i3oA1 LYS 203 HE2 0.01 0.02 -0.15 -0.04 2.99 2.84 1i3oA1 LYS 203 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.86 1i3oA1 ASN 204 H -0.01 0.25 0.16 -0.55 8.53 8.38 1i3oA1 ASN 204 HA -0.03 0.31 1.12 -0.75 4.76 5.41 1i3oA1 ASN 204 HB2 -0.02 0.00 0.06 -0.04 2.88 2.89 1i3oA1 ASN 204 HB3 -0.03 -0.04 0.15 -0.04 2.79 2.82 1i3oA1 ASN 204 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.93 1i3oA1 ASN 204 HD22 -0.02 -0.02 0.08 -0.04 7.74 7.74 1i3oA1 ASP 205 H -0.07 0.39 0.33 -0.55 8.40 8.50 1i3oA1 ASP 205 HA -0.15 -0.01 0.47 -0.75 4.63 4.18 1i3oA1 ASP 205 HB2 -0.05 0.13 -0.01 -0.04 2.71 2.74 1i3oA1 ASP 205 HB3 -0.09 0.07 0.25 -0.04 2.70 2.88 1i3oA1 LEU 206 H -0.03 0.04 -0.23 -0.55 8.37 7.61 1i3oA1 LEU 206 HA 0.00 0.18 0.63 -0.75 4.35 4.42 1i3oA1 LEU 206 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.53 1i3oA1 LEU 206 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.55 1i3oA1 LEU 206 HG 0.01 0.06 -0.06 -0.04 1.64 1.60 1i3oA1 LEU 206 HD13 -0.01 0.06 -0.39 -0.04 0.93 0.55 1i3oA1 LEU 206 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 1i3oA1 THR 207 H 0.02 0.12 0.19 -0.55 8.28 8.06 1i3oA1 THR 207 HA 0.01 0.02 0.74 -0.75 4.39 4.41 1i3oA1 THR 207 HB -0.01 -0.02 0.13 -0.04 4.32 4.39 1i3oA1 THR 207 HG23 0.03 0.06 0.00 -0.04 1.22 1.28 1i3oA1 ARG 208 H 0.00 0.18 0.09 -0.55 8.46 8.18 1i3oA1 ARG 208 HA 0.03 0.12 0.30 -0.75 4.34 4.04 1i3oA1 ARG 208 HB2 -0.00 0.07 -0.07 -0.04 1.90 1.85 1i3oA1 ARG 208 HB3 -0.01 0.17 -0.07 -0.04 1.80 1.85 1i3oA1 ARG 208 HG2 -0.01 -0.24 0.08 -0.04 1.67 1.46 1i3oA1 ARG 208 HG3 -0.01 0.04 -0.04 -0.04 1.67 1.62 1i3oA1 ARG 208 HD2 -0.05 0.08 -0.27 -0.04 3.22 2.94 1i3oA1 ARG 208 HD3 -0.03 0.04 -0.18 -0.04 3.22 3.01 1i3oA1 GLU 209 H 0.01 0.06 -0.20 -0.55 8.60 7.92 1i3oA1 GLU 209 HA 0.03 0.14 0.34 -0.75 4.29 4.04 1i3oA1 GLU 209 HB2 0.01 -0.09 0.06 -0.04 2.09 2.03 1i3oA1 GLU 209 HB3 0.01 0.10 -0.02 -0.04 1.99 2.04 1i3oA1 GLU 209 HG2 0.01 0.09 0.01 -0.04 2.34 2.40 1i3oA1 GLU 209 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 1i3oA1 GLU 210 H 0.02 -0.04 -0.20 -0.55 8.60 7.83 1i3oA1 GLU 210 HA 0.01 0.10 0.34 -0.75 4.29 3.99 1i3oA1 GLU 210 HB2 0.02 -0.17 0.20 -0.04 2.09 2.10 1i3oA1 GLU 210 HB3 0.01 0.10 0.04 -0.04 1.99 2.11 1i3oA1 GLU 210 HG2 0.01 0.12 0.06 -0.04 2.34 2.48 1i3oA1 GLU 210 HG3 0.02 -0.08 0.09 -0.04 2.34 2.33 1i3oA1 ILE 211 H 0.03 0.57 -0.31 -0.55 8.25 7.99 1i3oA1 ILE 211 HA 0.05 0.02 0.33 -0.75 4.18 3.82 1i3oA1 ILE 211 HB 0.06 0.09 0.06 -0.04 1.89 2.06 1i3oA1 ILE 211 HG12 0.05 -0.03 -0.12 -0.04 1.49 1.35 1i3oA1 ILE 211 HG13 0.04 0.07 -0.20 -0.04 1.21 1.08 1i3oA1 ILE 211 HG23 0.10 0.01 -0.23 -0.04 0.93 0.76 1i3oA1 ILE 211 HD13 0.07 -0.01 -0.23 -0.04 0.88 0.67 1i3oA1 VAL 212 H 0.06 0.64 -0.01 -0.55 8.24 8.38 1i3oA1 VAL 212 HA 0.21 0.01 0.31 -0.75 4.13 3.91 1i3oA1 VAL 212 HB 0.07 0.05 0.14 -0.04 2.12 2.34 1i3oA1 VAL 212 HG13 0.26 0.00 -0.12 -0.04 0.97 1.07 1i3oA1 VAL 212 HG23 0.09 0.07 0.01 -0.04 0.95 1.08 1i3oA1 GLU 213 H 0.01 0.75 -0.19 -0.55 8.60 8.62 1i3oA1 GLU 213 HA -0.10 0.02 0.39 -0.75 4.29 3.85 1i3oA1 GLU 213 HB2 -0.02 -0.05 0.03 -0.04 2.09 2.01 1i3oA1 GLU 213 HB3 -0.01 0.02 0.13 -0.04 1.99 2.09 1i3oA1 GLU 213 HG2 -0.04 0.03 -0.32 -0.04 2.34 1.97 1i3oA1 GLU 213 HG3 -0.04 -0.01 -0.02 -0.04 2.34 2.23 1i3oA1 LEU 214 H -0.01 0.83 -0.00 -0.55 8.37 8.65 1i3oA1 LEU 214 HA -0.02 -0.03 0.38 -0.75 4.35 3.93 1i3oA1 LEU 214 HB2 0.02 -0.04 0.10 -0.04 1.64 1.67 1i3oA1 LEU 214 HB3 0.04 0.05 0.21 -0.04 1.64 1.89 1i3oA1 LEU 214 HG 0.08 0.03 -0.31 -0.04 1.64 1.40 1i3oA1 LEU 214 HD13 0.03 -0.02 0.02 -0.04 0.93 0.92 1i3oA1 LEU 214 HD23 0.04 -0.02 -0.09 -0.04 0.89 0.77 1i3oA1 MET 215 H 0.01 0.68 -0.07 -0.55 8.47 8.54 1i3oA1 MET 215 HA 0.17 -0.02 0.35 -0.75 4.52 4.26 1i3oA1 MET 215 HB2 0.06 0.09 0.14 -0.04 2.15 2.39 1i3oA1 MET 215 HB3 0.34 0.06 -0.01 -0.04 2.03 2.38 1i3oA1 MET 215 HG2 0.18 0.08 -0.00 -0.04 2.63 2.84 1i3oA1 MET 215 HG3 0.33 -0.07 -0.05 -0.04 2.56 2.73 1i3oA1 MET 215 HE3 0.17 -0.01 -0.14 -0.04 2.10 2.08 1i3oA1 ARG 216 H -0.60 0.61 -0.09 -0.55 8.46 7.82 1i3oA1 ARG 216 HA -1.11 0.02 0.34 -0.75 4.34 2.83 1i3oA1 ARG 216 HB2 -0.98 0.02 0.13 -0.04 1.90 1.03 1i3oA1 ARG 216 HB3 -0.36 0.06 0.16 -0.04 1.80 1.62 1i3oA1 ARG 216 HG2 -0.25 0.03 -0.11 -0.04 1.67 1.29 1i3oA1 ARG 216 HG3 -0.25 -0.02 0.03 -0.04 1.67 1.38 1i3oA1 ARG 216 HD2 -0.12 -0.00 -0.07 -0.04 3.22 2.99 1i3oA1 ARG 216 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 1i3oA1 ASP 217 H -0.19 0.60 -0.18 -0.55 8.40 8.08 1i3oA1 ASP 217 HA -0.11 0.02 0.43 -0.75 4.63 4.21 1i3oA1 ASP 217 HB2 -0.06 0.11 0.20 -0.04 2.71 2.92 1i3oA1 ASP 217 HB3 -0.05 -0.07 0.00 -0.04 2.70 2.54 1i3oA1 VAL 218 H -0.04 0.63 0.05 -0.55 8.24 8.32 1i3oA1 VAL 218 HA 0.03 -0.05 0.36 -0.75 4.13 3.71 1i3oA1 VAL 218 HB 0.19 0.10 0.07 -0.04 2.12 2.44 1i3oA1 VAL 218 HG13 0.27 -0.03 -0.03 -0.04 0.97 1.14 1i3oA1 VAL 218 HG23 0.10 0.08 0.04 -0.04 0.95 1.13 1i3oA1 SER 219 H -0.24 0.62 -0.35 -0.55 8.46 7.93 1i3oA1 SER 219 HA -0.42 -0.03 0.38 -0.75 4.49 3.66 1i3oA1 SER 219 HB2 -0.57 0.18 0.07 -0.04 3.95 3.58 1i3oA1 SER 219 HB3 -0.91 -0.10 -0.05 -0.04 3.93 2.83 1i3oA1 LYS 220 H -0.12 0.49 -0.44 -0.55 8.42 7.80 1i3oA1 LYS 220 HA -0.06 0.15 0.94 -0.75 4.32 4.60 1i3oA1 LYS 220 HB2 -0.08 0.09 0.18 -0.04 1.87 2.02 1i3oA1 LYS 220 HB3 -0.06 -0.14 0.18 -0.04 1.79 1.73 1i3oA1 LYS 220 HG2 -0.06 -0.01 0.02 -0.04 1.46 1.36 1i3oA1 LYS 220 HG3 -0.13 0.22 0.01 -0.04 1.46 1.52 1i3oA1 LYS 220 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.51 1i3oA1 LYS 220 HD3 -0.05 -0.08 0.03 -0.04 1.68 1.54 1i3oA1 LYS 220 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1i3oA1 LYS 220 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.91 1i3oA1 GLU 221 H -0.06 0.31 -0.20 -0.55 8.60 8.11 1i3oA1 GLU 221 HA -0.10 0.01 0.47 -0.75 4.29 3.92 1i3oA1 GLU 221 HB2 -0.34 0.18 0.05 -0.04 2.09 1.94 1i3oA1 GLU 221 HB3 -0.28 -0.13 0.06 -0.04 1.99 1.59 1i3oA1 GLU 221 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.20 1i3oA1 GLU 221 HG3 -0.06 0.09 0.01 -0.04 2.34 2.34 1i3oA1 ASP 222 H -0.17 0.12 0.08 -0.55 8.40 7.88 1i3oA1 ASP 222 HA -0.07 0.22 0.92 -0.75 4.63 4.94 1i3oA1 ASP 222 HB2 -0.04 0.09 0.04 -0.04 2.71 2.76 1i3oA1 ASP 222 HB3 -0.06 -0.01 0.21 -0.04 2.70 2.80 1i3oA1 HIS 224 H -0.01 0.31 -0.08 -0.55 8.41 8.09 1i3oA1 HIS 224 HA 0.01 0.03 0.44 -0.75 4.63 4.36 1i3oA1 HIS 224 HB2 -0.01 0.09 -0.23 -0.04 3.26 3.07 1i3oA1 HIS 224 HB3 -0.00 0.09 0.04 -0.04 3.20 3.28 1i3oA1 HIS 224 HD2 -0.04 0.06 -0.13 -0.04 6.97 6.82 1i3oA1 HIS 224 HE1 0.05 -0.09 -0.03 -0.04 7.75 7.64 1i3oA1 SER 225 H 0.03 -0.00 -0.68 -0.55 8.46 7.27 1i3oA1 SER 225 HA 0.08 0.21 0.37 -0.75 4.49 4.41 1i3oA1 SER 225 HB2 0.05 -0.05 0.06 -0.04 3.95 3.96 1i3oA1 SER 225 HB3 0.08 0.02 -0.02 -0.04 3.93 3.97 1i3oA1 LYS 226 H 0.06 0.09 -0.19 -0.55 8.42 7.82 1i3oA1 LYS 226 HA 0.23 0.19 0.69 -0.75 4.32 4.69 1i3oA1 LYS 226 HB2 0.06 -0.01 0.06 -0.04 1.87 1.93 1i3oA1 LYS 226 HB3 0.08 -0.05 0.20 -0.04 1.79 1.98 1i3oA1 LYS 226 HG2 0.07 0.05 -0.03 -0.04 1.46 1.51 1i3oA1 LYS 226 HG3 0.06 -0.06 -0.04 -0.04 1.46 1.37 1i3oA1 LYS 226 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 1i3oA1 LYS 226 HD3 0.03 -0.00 0.03 -0.04 1.68 1.69 1i3oA1 LYS 226 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1i3oA1 LYS 226 HE3 0.04 0.00 0.07 -0.04 2.99 3.05 1i3oA1 ARG 227 H 0.04 0.53 -0.52 -0.55 8.46 7.96 1i3oA1 ARG 227 HA 0.03 0.20 0.65 -0.75 4.34 4.46 1i3oA1 ARG 227 HB2 0.12 0.14 0.10 -0.04 1.90 2.22 1i3oA1 ARG 227 HB3 0.08 0.01 -0.07 -0.04 1.80 1.78 1i3oA1 ARG 227 HG2 0.07 -0.10 -0.10 -0.04 1.67 1.50 1i3oA1 ARG 227 HG3 0.06 -0.11 -0.23 -0.04 1.67 1.35 1i3oA1 ARG 227 HD2 0.09 -0.05 -0.03 -0.04 3.22 3.19 1i3oA1 ARG 227 HD3 0.34 -0.01 0.00 -0.04 3.22 3.51 1i3oA1 SER 228 H -0.05 0.44 -0.02 -0.55 8.46 8.29 1i3oA1 SER 228 HA -0.52 0.06 0.48 -0.75 4.49 3.76 1i3oA1 SER 228 HB2 -0.05 0.10 0.17 -0.04 3.95 4.13 1i3oA1 SER 228 HB3 0.00 -0.06 0.13 -0.04 3.93 3.97 1i3oA1 SER 229 H -0.01 0.17 -0.05 -0.55 8.46 8.02 1i3oA1 SER 229 HA -0.04 0.17 0.54 -0.75 4.49 4.40 1i3oA1 SER 229 HB2 -0.00 -0.01 0.22 -0.04 3.95 4.12 1i3oA1 SER 229 HB3 -0.02 0.05 -0.16 -0.04 3.93 3.75 1i3oA1 PHE 230 H 0.01 0.50 0.30 -0.55 8.34 8.60 1i3oA1 PHE 230 HA -0.07 0.10 0.81 -0.75 4.62 4.70 1i3oA1 PHE 230 HB2 -0.26 0.08 -0.13 -0.04 3.15 2.80 1i3oA1 PHE 230 HB3 -0.29 -0.01 0.04 -0.04 3.06 2.76 1i3oA1 PHE 230 HD2 -0.45 -0.05 -0.06 -0.04 7.28 6.67 1i3oA1 PHE 230 HE2 -0.69 -0.06 -0.15 -0.04 7.38 6.44 1i3oA1 PHE 230 HZ -0.21 -0.07 -0.15 -0.04 7.32 6.85 1i3oA1 VAL 231 H -0.88 0.60 0.25 -0.55 8.24 7.66 1i3oA1 VAL 231 HA -0.81 0.32 1.08 -0.75 4.13 3.97 1i3oA1 VAL 231 HB -0.77 0.00 0.11 -0.04 2.12 1.42 1i3oA1 VAL 231 HG13 -0.75 -0.02 -0.20 -0.04 0.97 -0.05 1i3oA1 VAL 231 HG23 -0.43 -0.01 -0.25 -0.04 0.95 0.23 1i3oA1 CYS 232 H -0.81 0.65 0.35 -0.55 8.50 8.14 1i3oA1 CYS 232 HA -0.49 0.27 0.97 -0.75 4.58 4.58 1i3oA1 CYS 232 HB2 -0.63 0.02 -0.14 -0.04 2.97 2.19 1i3oA1 CYS 232 HB3 -0.63 -0.03 0.07 -0.04 2.97 2.33 1i3oA1 VAL 233 H -0.24 0.88 0.38 -0.55 8.24 8.70 1i3oA1 VAL 233 HA -0.14 0.25 1.15 -0.75 4.13 4.63 1i3oA1 VAL 233 HB -0.21 -0.06 0.12 -0.04 2.12 1.93 1i3oA1 VAL 233 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.63 1i3oA1 VAL 233 HG23 -0.40 -0.00 -0.21 -0.04 0.95 0.30 1i3oA1 LEU 234 H -0.02 0.72 0.36 -0.55 8.37 8.89 1i3oA1 LEU 234 HA 0.01 0.13 1.00 -0.75 4.35 4.74 1i3oA1 LEU 234 HB2 0.04 -0.02 0.11 -0.04 1.64 1.73 1i3oA1 LEU 234 HB3 0.05 -0.01 -0.06 -0.04 1.64 1.58 1i3oA1 LEU 234 HG 0.07 -0.01 -0.30 -0.04 1.64 1.36 1i3oA1 LEU 234 HD13 0.09 -0.00 -0.15 -0.04 0.93 0.83 1i3oA1 LEU 234 HD23 0.07 0.01 -0.11 -0.04 0.89 0.81 1i3oA1 LEU 235 H 0.02 0.60 0.32 -0.55 8.37 8.76 1i3oA1 LEU 235 HA 0.01 0.27 1.02 -0.75 4.35 4.90 1i3oA1 LEU 235 HB2 0.00 -0.15 0.36 -0.04 1.64 1.80 1i3oA1 LEU 235 HB3 -0.00 0.01 0.14 -0.04 1.64 1.74 1i3oA1 LEU 235 HG -0.02 0.05 -0.31 -0.04 1.64 1.32 1i3oA1 LEU 235 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.76 1i3oA1 LEU 235 HD23 -0.02 0.04 -0.14 -0.04 0.89 0.73 1i3oA1 SER 236 H 0.03 0.58 0.28 -0.55 8.46 8.81 1i3oA1 SER 236 HA 0.09 0.13 0.57 -0.75 4.49 4.53 1i3oA1 SER 236 HB2 0.16 0.07 -0.00 -0.04 3.95 4.13 1i3oA1 SER 236 HB3 0.15 -0.07 -0.10 -0.04 3.93 3.87 1i3oA1 HIS 237 H 0.02 0.09 0.15 -0.55 8.41 8.13 1i3oA1 HIS 237 HA -0.08 0.10 0.67 -0.75 4.63 4.56 1i3oA1 HIS 237 HB2 -0.64 -0.06 0.02 -0.04 3.26 2.54 1i3oA1 HIS 237 HB3 -0.47 0.02 0.08 -0.04 3.20 2.78 1i3oA1 HIS 237 HD2 -2.26 -0.05 -0.10 -0.04 6.97 4.52 1i3oA1 HIS 237 HE1 -0.19 0.02 -0.06 -0.04 7.75 7.48 1i3oA1 GLY 238 H 0.11 0.23 0.26 -0.55 8.43 8.48 1i3oA1 GLY 238 HA2 0.36 -0.07 0.19 -0.51 4.01 3.97 1i3oA1 GLY 238 HA3 0.16 0.27 0.48 -0.51 4.01 4.40 1i3oA1 GLU 239 H 0.10 0.39 0.22 -0.55 8.60 8.76 1i3oA1 GLU 239 HA 0.05 -0.10 0.25 -0.75 4.29 3.74 1i3oA1 GLU 239 HB2 0.04 -0.04 0.00 -0.04 2.09 2.05 1i3oA1 GLU 239 HB3 0.06 0.06 -0.05 -0.04 1.99 2.02 1i3oA1 GLU 239 HG2 0.18 -0.09 -0.34 -0.04 2.34 2.04 1i3oA1 GLU 239 HG3 0.06 0.05 -0.21 -0.04 2.34 2.19 1i3oA1 GLU 240 H 0.02 0.16 -0.17 -0.55 8.60 8.07 1i3oA1 GLU 240 HA 0.01 0.02 0.44 -0.75 4.29 4.01 1i3oA1 GLU 240 HB2 0.00 -0.03 0.14 -0.04 2.09 2.17 1i3oA1 GLU 240 HB3 0.00 0.03 0.09 -0.04 1.99 2.06 1i3oA1 GLU 240 HG2 0.00 -0.01 0.11 -0.04 2.34 2.40 1i3oA1 GLU 240 HG3 0.01 0.30 0.24 -0.04 2.34 2.85 1i3oA1 GLY 241 H 0.00 0.12 0.25 -0.55 8.43 8.26 1i3oA1 GLY 241 HA2 -0.01 -0.02 0.40 -0.51 4.01 3.87 1i3oA1 GLY 241 HA3 -0.02 0.03 0.41 -0.51 4.01 3.93 1i3oA1 ILE 242 H 0.02 0.84 -0.03 -0.55 8.25 8.53 1i3oA1 ILE 242 HA -0.03 0.18 1.16 -0.75 4.18 4.73 1i3oA1 ILE 242 HB 0.01 -0.08 -0.08 -0.04 1.89 1.70 1i3oA1 ILE 242 HG12 -0.06 -0.02 -0.16 -0.04 1.49 1.21 1i3oA1 ILE 242 HG13 -0.03 0.11 -0.45 -0.04 1.21 0.80 1i3oA1 ILE 242 HG23 -0.18 -0.02 -0.15 -0.04 0.93 0.55 1i3oA1 ILE 242 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.64 1i3oA1 ILE 243 H -0.03 0.52 0.37 -0.55 8.25 8.56 1i3oA1 ILE 243 HA 0.15 0.33 0.88 -0.75 4.18 4.79 1i3oA1 ILE 243 HB 0.06 -0.00 -0.15 -0.04 1.89 1.75 1i3oA1 ILE 243 HG12 0.16 0.03 -0.03 -0.04 1.49 1.61 1i3oA1 ILE 243 HG13 0.10 0.06 -0.08 -0.04 1.21 1.25 1i3oA1 ILE 243 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1i3oA1 ILE 243 HD13 0.08 -0.03 -0.18 -0.04 0.88 0.72 1i3oA1 PHE 244 H 0.37 0.47 0.14 -0.55 8.34 8.76 1i3oA1 PHE 244 HA 0.09 0.17 1.03 -0.75 4.62 5.16 1i3oA1 PHE 244 HB2 0.17 -0.09 0.03 -0.04 3.15 3.22 1i3oA1 PHE 244 HB3 0.31 0.11 -0.22 -0.04 3.06 3.22 1i3oA1 PHE 244 HD2 0.07 0.06 -0.41 -0.04 7.28 6.96 1i3oA1 PHE 244 HE2 -0.02 0.02 -0.17 -0.04 7.38 7.17 1i3oA1 PHE 244 HZ -0.04 0.05 -0.10 -0.04 7.32 7.18 1i3oA1 GLY 245 H 0.14 0.99 0.39 -0.55 8.43 9.42 1i3oA1 GLY 245 HA2 0.13 0.23 0.70 -0.51 4.01 4.56 1i3oA1 GLY 245 HA3 0.08 -0.17 0.21 -0.51 4.01 3.61 1i3oA1 THR 246 H 0.00 0.74 0.22 -0.55 8.28 8.70 1i3oA1 THR 246 HA -0.07 0.09 0.29 -0.75 4.39 3.94 1i3oA1 THR 246 HB 0.08 -0.01 0.18 -0.04 4.32 4.53 1i3oA1 THR 246 HG23 -0.24 0.11 0.03 -0.04 1.22 1.07 1i3oA1 ASN 247 H -0.03 -0.12 -0.52 -0.55 8.53 7.31 1i3oA1 ASN 247 HA -0.32 0.17 0.97 -0.75 4.76 4.82 1i3oA1 ASN 247 HB2 -0.30 0.08 0.16 -0.04 2.88 2.78 1i3oA1 ASN 247 HB3 -0.80 -0.00 -0.01 -0.04 2.79 1.94 1i3oA1 ASN 247 HD21 -0.03 -0.16 0.02 -0.04 7.03 6.82 1i3oA1 ASN 247 HD22 -0.07 0.12 0.02 -0.04 7.74 7.77 1i3oA1 GLY 254 H 0.19 0.60 0.05 -0.55 8.43 8.73 1i3oA1 GLY 254 HA2 0.14 0.09 0.30 -0.51 4.01 4.04 1i3oA1 GLY 254 HA3 -0.02 0.18 0.69 -0.51 4.01 4.35 1i3oA1 PRO 255 HA -0.71 0.21 0.62 -0.51 4.44 4.04 1i3oA1 PRO 255 HB2 -0.38 0.03 -0.05 -0.04 2.28 1.84 1i3oA1 PRO 255 HB3 -1.15 0.01 -0.01 -0.04 2.02 0.82 1i3oA1 PRO 255 HG2 -0.20 0.02 0.02 -0.04 2.03 1.83 1i3oA1 PRO 255 HG3 -0.22 0.07 0.02 -0.04 2.03 1.87 1i3oA1 PRO 255 HD2 -0.13 0.13 0.24 -0.04 3.68 3.88 1i3oA1 PRO 255 HD3 -0.27 0.16 0.15 -0.04 3.65 3.64 1i3oA1 VAL 256 H -0.19 0.51 0.38 -0.55 8.24 8.39 1i3oA1 VAL 256 HA -0.07 0.13 0.73 -0.75 4.13 4.17 1i3oA1 VAL 256 HB -0.01 -0.00 -0.11 -0.04 2.12 1.95 1i3oA1 VAL 256 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1i3oA1 VAL 256 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.69 1i3oA1 ASP 257 H -0.04 0.15 0.14 -0.55 8.40 8.10 1i3oA1 ASP 257 HA -0.05 0.32 0.83 -0.75 4.63 4.98 1i3oA1 ASP 257 HB2 -0.05 -0.04 0.20 -0.04 2.71 2.79 1i3oA1 ASP 257 HB3 -0.05 -0.08 0.11 -0.04 2.70 2.64 1i3oA1 LEU 258 H -0.03 0.59 0.27 -0.55 8.37 8.65 1i3oA1 LEU 258 HA -0.02 0.06 0.30 -0.75 4.35 3.93 1i3oA1 LEU 258 HB2 -0.03 0.09 0.05 -0.04 1.64 1.70 1i3oA1 LEU 258 HB3 -0.07 0.03 -0.09 -0.04 1.64 1.47 1i3oA1 LEU 258 HG -0.00 0.00 -0.13 -0.04 1.64 1.47 1i3oA1 LEU 258 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1i3oA1 LEU 258 HD23 -0.06 -0.00 -0.07 -0.04 0.89 0.71 1i3oA1 LYS 259 H -0.06 0.14 -0.20 -0.55 8.42 7.74 1i3oA1 LYS 259 HA -0.10 0.08 0.30 -0.75 4.32 3.85 1i3oA1 LYS 259 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 1i3oA1 LYS 259 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.68 1i3oA1 LYS 259 HG2 -0.06 0.04 -0.02 -0.04 1.46 1.37 1i3oA1 LYS 259 HG3 -0.08 0.01 -0.10 -0.04 1.46 1.25 1i3oA1 LYS 259 HD2 -0.08 -0.03 0.03 -0.04 1.69 1.56 1i3oA1 LYS 259 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 1i3oA1 LYS 259 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.91 1i3oA1 LYS 259 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1i3oA1 LYS 260 H -0.07 0.15 -0.31 -0.55 8.42 7.64 1i3oA1 LYS 260 HA -0.18 0.06 0.38 -0.75 4.32 3.82 1i3oA1 LYS 260 HB2 -0.07 -0.04 0.10 -0.04 1.87 1.81 1i3oA1 LYS 260 HB3 -0.04 0.10 0.14 -0.04 1.79 1.95 1i3oA1 LYS 260 HG2 0.04 0.02 -0.29 -0.04 1.46 1.19 1i3oA1 LYS 260 HG3 -0.16 0.03 -0.01 -0.04 1.46 1.28 1i3oA1 LYS 260 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 1i3oA1 LYS 260 HD3 0.05 0.00 -0.04 -0.04 1.68 1.66 1i3oA1 LYS 260 HE2 -0.05 0.04 -0.01 -0.04 2.99 2.93 1i3oA1 LYS 260 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 1i3oA1 ILE 261 H -0.00 0.31 -0.21 -0.55 8.25 7.79 1i3oA1 ILE 261 HA 0.29 0.03 0.37 -0.75 4.18 4.12 1i3oA1 ILE 261 HB 0.04 0.11 0.10 -0.04 1.89 2.10 1i3oA1 ILE 261 HG12 0.16 -0.02 -0.13 -0.04 1.49 1.45 1i3oA1 ILE 261 HG13 0.07 0.01 -0.09 -0.04 1.21 1.16 1i3oA1 ILE 261 HG23 0.27 -0.00 -0.25 -0.04 0.93 0.91 1i3oA1 ILE 261 HD13 0.09 -0.02 -0.16 -0.04 0.88 0.75 1i3oA1 THR 262 H -0.09 0.67 -0.05 -0.55 8.28 8.27 1i3oA1 THR 262 HA -0.16 0.04 0.31 -0.75 4.39 3.83 1i3oA1 THR 262 HB -0.20 0.05 0.04 -0.04 4.32 4.17 1i3oA1 THR 262 HG23 -0.12 -0.00 -0.21 -0.04 1.22 0.84 1i3oA1 ASN 263 H -0.12 0.72 -0.10 -0.55 8.53 8.48 1i3oA1 ASN 263 HA -0.05 -0.05 0.31 -0.75 4.76 4.22 1i3oA1 ASN 263 HB2 -0.31 0.12 0.08 -0.04 2.88 2.73 1i3oA1 ASN 263 HB3 -0.20 -0.03 -0.03 -0.04 2.79 2.49 1i3oA1 ASN 263 HD21 -0.10 -0.08 -0.08 -0.04 7.03 6.74 1i3oA1 ASN 263 HD22 -0.16 -0.00 -0.07 -0.04 7.74 7.47 1i3oA1 PHE 264 H -0.11 0.34 -0.46 -0.55 8.34 7.56 1i3oA1 PHE 264 HA -0.12 0.01 0.32 -0.75 4.62 4.07 1i3oA1 PHE 264 HB2 -0.10 0.14 -0.03 -0.04 3.15 3.12 1i3oA1 PHE 264 HB3 -0.46 0.04 -0.06 -0.04 3.06 2.53 1i3oA1 PHE 264 HD2 -0.02 0.08 0.06 -0.04 7.28 7.36 1i3oA1 PHE 264 HE2 -0.01 -0.09 0.01 -0.04 7.38 7.24 1i3oA1 PHE 264 HZ -0.01 -0.10 -0.02 -0.04 7.32 7.15 1i3oA1 PHE 265 H 0.34 0.48 -0.48 -0.55 8.34 8.12 1i3oA1 PHE 265 HA 0.02 0.26 0.83 -0.75 4.62 4.97 1i3oA1 PHE 265 HB2 0.21 0.04 -0.02 -0.04 3.15 3.33 1i3oA1 PHE 265 HB3 0.02 -0.01 0.06 -0.04 3.06 3.09 1i3oA1 PHE 265 HD2 -0.09 0.08 -0.08 -0.04 7.28 7.16 1i3oA1 PHE 265 HE2 -0.42 -0.01 -0.16 -0.04 7.38 6.76 1i3oA1 PHE 265 HZ -0.15 -0.06 -0.14 -0.04 7.32 6.93 1i3oA1 ARG 266 H 0.06 0.60 -0.17 -0.55 8.46 8.40 1i3oA1 ARG 266 HA 0.07 0.02 0.38 -0.75 4.34 4.06 1i3oA1 ARG 266 HB2 0.00 0.28 0.16 -0.04 1.90 2.30 1i3oA1 ARG 266 HB3 0.01 -0.21 -0.02 -0.04 1.80 1.54 1i3oA1 ARG 266 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 1i3oA1 ARG 266 HG3 0.02 0.02 0.04 -0.04 1.67 1.71 1i3oA1 ARG 266 HD2 -0.04 -0.05 0.03 -0.04 3.22 3.12 1i3oA1 ARG 266 HD3 -0.04 0.16 0.09 -0.04 3.22 3.39 1i3oA1 GLY 267 H 0.05 0.13 0.16 -0.55 8.43 8.23 1i3oA1 GLY 267 HA2 0.05 0.15 0.27 -0.51 4.01 3.97 1i3oA1 GLY 267 HA3 0.04 0.01 0.34 -0.51 4.01 3.90 1i3oA1 ASP 268 H 0.02 -0.03 -0.70 -0.55 8.40 7.14 1i3oA1 ASP 268 HA 0.02 0.21 0.83 -0.75 4.63 4.94 1i3oA1 ASP 268 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 1i3oA1 ASP 268 HB3 0.01 -0.02 -0.06 -0.04 2.70 2.59 1i3oA1 ARG 269 H 0.01 0.65 -0.09 -0.55 8.46 8.48 1i3oA1 ARG 269 HA -0.00 0.15 0.91 -0.75 4.34 4.65 1i3oA1 ARG 269 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.82 1i3oA1 ARG 269 HB3 -0.01 0.18 0.05 -0.04 1.80 1.98 1i3oA1 ARG 269 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.62 1i3oA1 ARG 269 HG3 -0.00 0.03 -0.01 -0.04 1.67 1.64 1i3oA1 ARG 269 HD2 -0.02 -0.03 -0.11 -0.04 3.22 3.02 1i3oA1 ARG 269 HD3 -0.02 -0.08 -0.07 -0.04 3.22 3.00 1i3oA1 CYS 270 H 0.01 0.20 -0.30 -0.55 8.50 7.86 1i3oA1 CYS 270 HA -0.02 0.22 0.69 -0.75 4.58 4.72 1i3oA1 CYS 270 HB2 -0.15 0.28 0.01 -0.04 2.97 3.08 1i3oA1 CYS 270 HB3 0.01 0.01 0.05 -0.04 2.97 2.99 1i3oA1 ARG 271 H 0.01 0.23 -0.11 -0.55 8.46 8.04 1i3oA1 ARG 271 HA 0.03 0.13 0.35 -0.75 4.34 4.09 1i3oA1 ARG 271 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 1i3oA1 ARG 271 HB3 0.03 0.02 0.06 -0.04 1.80 1.86 1i3oA1 ARG 271 HG2 0.02 0.05 0.06 -0.04 1.67 1.75 1i3oA1 ARG 271 HG3 0.01 0.00 -0.03 -0.04 1.67 1.61 1i3oA1 ARG 271 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 1i3oA1 ARG 271 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 1i3oA1 SER 272 H 0.05 0.10 -0.43 -0.55 8.46 7.63 1i3oA1 SER 272 HA 0.06 0.05 0.32 -0.75 4.49 4.17 1i3oA1 SER 272 HB2 0.06 0.03 0.09 -0.04 3.95 4.09 1i3oA1 SER 272 HB3 0.18 0.14 -0.02 -0.04 3.93 4.18 1i3oA1 LEU 273 H 0.03 0.63 -0.26 -0.55 8.37 8.22 1i3oA1 LEU 273 HA -0.01 0.27 0.79 -0.75 4.35 4.64 1i3oA1 LEU 273 HB2 0.00 0.10 0.00 -0.04 1.64 1.71 1i3oA1 LEU 273 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 1i3oA1 LEU 273 HG -0.21 -0.13 -0.26 -0.04 1.64 1.00 1i3oA1 LEU 273 HD13 -0.44 -0.02 -0.09 -0.04 0.93 0.34 1i3oA1 LEU 273 HD23 -0.16 0.04 -0.20 -0.04 0.89 0.53 1i3oA1 THR 274 H 0.04 0.24 -0.14 -0.55 8.28 7.87 1i3oA1 THR 274 HA 0.05 -0.08 0.41 -0.75 4.39 4.02 1i3oA1 THR 274 HB 0.05 0.08 0.13 -0.04 4.32 4.54 1i3oA1 THR 274 HG23 0.05 -0.04 -0.03 -0.04 1.22 1.15 1i3oA1 GLY 275 H 0.08 0.04 0.21 -0.55 8.43 8.22 1i3oA1 GLY 275 HA2 0.12 -0.09 0.37 -0.51 4.01 3.90 1i3oA1 GLY 275 HA3 0.10 0.07 0.47 -0.51 4.01 4.14 1i3oA1 LYS 276 H 0.06 0.56 -0.35 -0.55 8.42 8.14 1i3oA1 LYS 276 HA 0.10 0.13 0.94 -0.75 4.32 4.74 1i3oA1 LYS 276 HB2 -0.03 0.04 0.02 -0.04 1.87 1.86 1i3oA1 LYS 276 HB3 -0.08 0.16 0.02 -0.04 1.79 1.85 1i3oA1 LYS 276 HG2 -0.12 -0.04 -0.02 -0.04 1.46 1.24 1i3oA1 LYS 276 HG3 -0.01 0.03 -0.31 -0.04 1.46 1.13 1i3oA1 LYS 276 HD2 -0.08 -0.07 0.05 -0.04 1.69 1.55 1i3oA1 LYS 276 HD3 -0.23 0.08 -0.08 -0.04 1.68 1.41 1i3oA1 LYS 276 HE2 -0.94 -0.13 0.02 -0.04 2.99 1.90 1i3oA1 LYS 276 HE3 -0.10 -0.13 -0.02 -0.04 2.99 2.71 1i3oA1 PRO 277 HA -0.21 -0.04 0.52 -0.51 4.44 4.21 1i3oA1 PRO 277 HB2 -0.34 -0.02 -0.02 -0.04 2.28 1.85 1i3oA1 PRO 277 HB3 -1.18 -0.03 0.09 -0.04 2.02 0.86 1i3oA1 PRO 277 HG2 -0.22 -0.01 0.22 -0.04 2.03 1.97 1i3oA1 PRO 277 HG3 -0.48 -0.01 0.09 -0.04 2.03 1.59 1i3oA1 PRO 277 HD2 -0.16 0.45 0.38 -0.04 3.68 4.31 1i3oA1 PRO 277 HD3 -0.67 0.04 0.25 -0.04 3.65 3.23 1i3oA1 LYS 278 H -0.02 0.14 0.20 -0.55 8.42 8.18 1i3oA1 LYS 278 HA -0.04 0.20 0.87 -0.75 4.32 4.60 1i3oA1 LYS 278 HB2 0.14 -0.08 0.17 -0.04 1.87 2.06 1i3oA1 LYS 278 HB3 0.14 -0.04 -0.03 -0.04 1.79 1.82 1i3oA1 LYS 278 HG2 0.04 -0.01 -0.10 -0.04 1.46 1.36 1i3oA1 LYS 278 HG3 0.04 0.22 -0.18 -0.04 1.46 1.50 1i3oA1 LYS 278 HD2 0.23 -0.10 -0.05 -0.04 1.69 1.72 1i3oA1 LYS 278 HD3 0.15 0.08 -0.05 -0.04 1.68 1.81 1i3oA1 LYS 278 HE2 0.10 -0.11 0.04 -0.04 2.99 2.98 1i3oA1 LYS 278 HE3 0.12 -0.10 -0.01 -0.04 2.99 2.94 1i3oA1 LEU 279 H -0.30 0.85 0.33 -0.55 8.37 8.70 1i3oA1 LEU 279 HA -0.05 0.14 1.03 -0.75 4.35 4.72 1i3oA1 LEU 279 HB2 -0.27 -0.02 0.14 -0.04 1.64 1.45 1i3oA1 LEU 279 HB3 -0.12 -0.04 -0.04 -0.04 1.64 1.41 1i3oA1 LEU 279 HG -0.13 0.12 -0.16 -0.04 1.64 1.42 1i3oA1 LEU 279 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.76 1i3oA1 LEU 279 HD23 -0.06 0.02 -0.26 -0.04 0.89 0.54 1i3oA1 PHE 280 H 0.15 0.22 0.16 -0.55 8.34 8.31 1i3oA1 PHE 280 HA -0.18 0.29 1.11 -0.75 4.62 5.10 1i3oA1 PHE 280 HB2 -0.05 -0.03 0.10 -0.04 3.15 3.13 1i3oA1 PHE 280 HB3 -0.06 -0.03 -0.08 -0.04 3.06 2.85 1i3oA1 PHE 280 HD2 -0.05 0.01 -0.16 -0.04 7.28 7.03 1i3oA1 PHE 280 HE2 -0.01 0.03 -0.19 -0.04 7.38 7.17 1i3oA1 PHE 280 HZ -0.26 0.07 -0.13 -0.04 7.32 6.96 1i3oA1 ILE 281 H -0.10 0.74 0.35 -0.55 8.25 8.70 1i3oA1 ILE 281 HA 0.00 0.13 0.87 -0.75 4.18 4.43 1i3oA1 ILE 281 HB -0.13 -0.04 0.14 -0.04 1.89 1.82 1i3oA1 ILE 281 HG12 -0.03 0.04 -0.15 -0.04 1.49 1.31 1i3oA1 ILE 281 HG13 -0.13 -0.06 -0.37 -0.04 1.21 0.62 1i3oA1 ILE 281 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 1i3oA1 ILE 281 HD13 -0.09 0.01 -0.13 -0.04 0.88 0.63 1i3oA1 ILE 282 H 0.02 0.23 0.13 -0.55 8.25 8.07 1i3oA1 ILE 282 HA 0.02 0.24 1.26 -0.75 4.18 4.94 1i3oA1 ILE 282 HB 0.02 0.01 0.12 -0.04 1.89 2.00 1i3oA1 ILE 282 HG12 0.03 -0.03 -0.14 -0.04 1.49 1.31 1i3oA1 ILE 282 HG13 0.06 0.02 -0.38 -0.04 1.21 0.86 1i3oA1 ILE 282 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 1i3oA1 ILE 282 HD13 0.04 0.02 -0.16 -0.04 0.88 0.74 1i3oA1 GLN 283 H 0.01 0.71 0.25 -0.55 8.47 8.90 1i3oA1 GLN 283 HA 0.01 0.13 0.85 -0.75 4.36 4.60 1i3oA1 GLN 283 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 1i3oA1 GLN 283 HB3 -0.00 0.05 0.28 -0.04 2.02 2.31 1i3oA1 GLN 283 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.34 1i3oA1 GLN 283 HG3 -0.00 -0.04 0.04 -0.04 2.39 2.35 1i3oA1 GLN 283 HE21 0.00 -0.01 -0.12 -0.04 6.97 6.81 1i3oA1 GLN 283 HE22 -0.00 -0.03 -0.22 -0.04 7.69 7.39 1i3oA1 ALA 284 H 0.02 0.41 0.05 -0.55 8.40 8.34 1i3oA1 ALA 284 HA 0.02 0.11 0.54 -0.75 4.34 4.25 1i3oA1 ALA 284 HB3 0.06 -0.02 -0.22 -0.04 1.41 1.18 1i3oA1 ALA 285 H 0.04 0.07 0.16 -0.55 8.40 8.13 1i3oA1 ALA 285 HA 0.02 0.08 0.53 -0.75 4.34 4.21 1i3oA1 ALA 285 HB3 0.03 0.09 0.22 -0.04 1.41 1.71 1i3oA1 ARG 286 H 0.02 0.20 0.10 -0.55 8.46 8.22 1i3oA1 ARG 286 HA 0.03 0.07 0.36 -0.75 4.34 4.04 1i3oA1 ARG 286 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 1i3oA1 ARG 286 HB3 0.01 -0.08 0.13 -0.04 1.80 1.82 1i3oA1 ARG 286 HG2 0.02 0.05 -0.24 -0.04 1.67 1.46 1i3oA1 ARG 286 HG3 0.02 0.11 -0.28 -0.04 1.67 1.48 1i3oA1 ARG 286 HD2 0.01 0.08 -0.02 -0.04 3.22 3.24 1i3oA1 ARG 286 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.18 1i3oA1 GLY 287 H 0.02 0.36 0.07 -0.55 8.43 8.34 1i3oA1 GLY 287 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1i3oA1 GLY 287 HA3 0.01 0.16 0.83 -0.51 4.01 4.50 1i3oA1 THR 288 H 0.00 0.12 0.18 -0.55 8.28 8.03 1i3oA1 THR 288 HA -0.00 0.29 1.04 -0.75 4.39 4.96 1i3oA1 THR 288 HB -0.01 0.04 0.17 -0.04 4.32 4.48 1i3oA1 THR 288 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 1i3oA1 GLU 289 H 0.00 -0.03 0.01 -0.55 8.60 8.04 1i3oA1 GLU 289 HA -0.00 0.08 0.49 -0.75 4.29 4.10 1i3oA1 GLU 289 HB2 0.00 -0.05 0.07 -0.04 2.09 2.07 1i3oA1 GLU 289 HB3 0.00 0.06 -0.11 -0.04 1.99 1.90 1i3oA1 GLU 289 HG2 0.00 -0.07 0.06 -0.04 2.34 2.29 1i3oA1 GLU 289 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 1i3oA1 LEU 290 H -0.00 0.19 0.19 -0.55 8.37 8.20 1i3oA1 LEU 290 HA 0.00 0.18 0.90 -0.75 4.35 4.68 1i3oA1 LEU 290 HB2 -0.00 -0.04 0.05 -0.04 1.64 1.62 1i3oA1 LEU 290 HB3 -0.00 0.05 -0.05 -0.04 1.64 1.60 1i3oA1 LEU 290 HG -0.00 0.11 -0.21 -0.04 1.64 1.50 1i3oA1 LEU 290 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1i3oA1 LEU 290 HD23 -0.00 0.04 -0.05 -0.04 0.89 0.83 1i3oA1 ASP 291 H 0.00 0.19 0.08 -0.55 8.40 8.13 1i3oA1 ASP 291 HA 0.00 0.08 0.69 -0.75 4.63 4.65 1i3oA1 ASP 291 HB2 0.00 0.02 0.08 -0.04 2.71 2.77 1i3oA1 ASP 291 HB3 0.00 0.04 0.14 -0.04 2.70 2.85 1i3oA1 CYS 292 H 0.00 0.18 0.20 -0.55 8.50 8.34 1i3oA1 CYS 292 HA 0.00 0.08 0.46 -0.75 4.58 4.36 1i3oA1 CYS 292 HB2 0.00 0.00 0.12 -0.04 2.97 3.05 1i3oA1 CYS 292 HB3 -0.00 -0.01 0.11 -0.04 2.97 3.03 1i3oA1 GLY 293 H 0.00 -0.10 -0.22 -0.55 8.43 7.56 1i3oA1 GLY 293 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 1i3oA1 GLY 293 HA3 0.00 0.15 0.39 -0.51 4.01 4.05 1i3oA1 ILE 294 H 0.00 0.25 0.15 -0.55 8.25 8.11 1i3oA1 ILE 294 HA 0.00 0.14 0.74 -0.75 4.18 4.31 1i3oA1 ILE 294 HB 0.00 -0.01 -0.10 -0.04 1.89 1.74 1i3oA1 ILE 294 HG12 0.00 -0.04 0.00 -0.04 1.49 1.42 1i3oA1 ILE 294 HG13 0.00 0.32 -0.07 -0.04 1.21 1.42 1i3oA1 ILE 294 HG23 0.00 0.00 -0.09 -0.04 0.93 0.81 1i3oA1 ILE 294 HD13 0.00 -0.08 0.13 -0.04 0.88 0.89 1i3oA1 GLU 295 H 0.00 0.11 0.12 -0.55 8.60 8.28 1i3oA1 GLU 295 HA 0.00 0.06 0.51 -0.75 4.29 4.11 1i3oA1 GLU 295 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1i3oA1 GLU 295 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 1i3oA1 GLU 295 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1i3oA1 GLU 295 HG3 0.00 -0.08 0.02 -0.04 2.34 2.24 1i3oA1 THR 296 H 0.00 0.06 0.09 -0.55 8.28 7.88 1i3oA1 THR 296 HA 0.00 0.04 0.15 -0.75 4.39 3.83 1i3oA1 THR 296 HB 0.00 0.09 -0.05 -0.04 4.32 4.32 1i3oA1 THR 296 HG23 0.00 -0.01 0.03 -0.04 1.22 1.20