============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 2 0.900 -24.273 -39.155 -37.029 -99.200 -91.000 PHE 10 1.000 -20.568 -26.483 -43.856 -99.200 -91.000 HIS 23 0.900 -13.674 -21.328 -34.012 -99.200 -91.000 TYR 41 0.840 -5.687 -33.228 -38.253 -99.200 -91.000 TRP 59 1.040 -9.249 -29.219 -41.923 -99.200 -91.000 TRP6 59 1.020 -8.134 -31.301 -41.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3irqB1 SER 137 HA 0.00 0.00 0.22 -0.75 4.49 3.96 3irqB1 SER 137 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 3irqB1 SER 137 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 3irqB1 HIS 138 H 0.12 0.23 0.11 -0.55 8.41 8.33 3irqB1 HIS 138 HA -0.01 0.09 0.48 -0.75 4.63 4.44 3irqB1 HIS 138 HB2 -0.01 0.04 0.12 -0.04 3.26 3.37 3irqB1 HIS 138 HB3 -0.01 -0.01 0.15 -0.04 3.20 3.28 3irqB1 HIS 138 HD2 -0.02 -0.04 -0.19 -0.04 6.97 6.68 3irqB1 HIS 138 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 3irqB1 MET 139 H 0.06 0.16 -0.17 -0.55 8.47 7.97 3irqB1 MET 139 HA -0.17 0.13 0.51 -0.75 4.52 4.24 3irqB1 MET 139 HB2 0.06 0.02 0.02 -0.04 2.15 2.21 3irqB1 MET 139 HB3 -0.02 0.03 -0.01 -0.04 2.03 1.99 3irqB1 MET 139 HG2 -0.04 0.02 -0.15 -0.04 2.63 2.42 3irqB1 MET 139 HG3 -0.08 -0.05 -0.16 -0.04 2.56 2.24 3irqB1 MET 139 HE3 0.06 0.00 -0.07 -0.04 2.10 2.06 3irqB1 GLU 140 H -0.03 0.13 -0.28 -0.55 8.60 7.87 3irqB1 GLU 140 HA -0.06 0.01 0.25 -0.75 4.29 3.74 3irqB1 GLU 140 HB2 -0.02 0.14 0.09 -0.04 2.09 2.26 3irqB1 GLU 140 HB3 -0.02 0.01 0.01 -0.04 1.99 1.95 3irqB1 GLU 140 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.26 3irqB1 GLU 140 HG3 -0.01 0.00 0.06 -0.04 2.34 2.35 3irqB1 GLN 141 H -0.06 0.45 -0.33 -0.55 8.47 7.97 3irqB1 GLN 141 HA -0.03 0.04 0.44 -0.75 4.36 4.06 3irqB1 GLN 141 HB2 -0.09 0.11 0.09 -0.04 2.15 2.22 3irqB1 GLN 141 HB3 -0.04 -0.01 -0.01 -0.04 2.02 1.91 3irqB1 GLN 141 HG2 -0.02 -0.02 0.01 -0.04 2.40 2.33 3irqB1 GLN 141 HG3 -0.03 0.11 0.04 -0.04 2.39 2.47 3irqB1 GLN 141 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.89 3irqB1 GLN 141 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3irqB1 ARG 142 H -0.14 0.28 -0.16 -0.55 8.46 7.89 3irqB1 ARG 142 HA -0.04 0.03 0.37 -0.75 4.34 3.94 3irqB1 ARG 142 HB2 -0.12 0.07 0.16 -0.04 1.90 1.96 3irqB1 ARG 142 HB3 -0.08 -0.01 0.01 -0.04 1.80 1.68 3irqB1 ARG 142 HG2 -0.15 -0.03 0.06 -0.04 1.67 1.50 3irqB1 ARG 142 HG3 -0.32 0.25 0.20 -0.04 1.67 1.75 3irqB1 ARG 142 HD2 -0.25 -0.01 -0.00 -0.04 3.22 2.91 3irqB1 ARG 142 HD3 -0.18 -0.07 0.00 -0.04 3.22 2.93 3irqB1 ILE 143 H -0.07 0.58 -0.16 -0.55 8.25 8.05 3irqB1 ILE 143 HA -0.04 0.01 0.31 -0.75 4.18 3.71 3irqB1 ILE 143 HB -0.07 0.08 -0.00 -0.04 1.89 1.85 3irqB1 ILE 143 HG12 -0.14 -0.04 -0.06 -0.04 1.49 1.20 3irqB1 ILE 143 HG13 -0.10 0.22 -0.02 -0.04 1.21 1.27 3irqB1 ILE 143 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.62 3irqB1 ILE 143 HD13 -0.14 -0.03 -0.13 -0.04 0.88 0.54 3irqB1 LEU 144 H -0.01 0.57 -0.19 -0.55 8.37 8.20 3irqB1 LEU 144 HA 0.03 0.02 0.41 -0.75 4.35 4.05 3irqB1 LEU 144 HB2 -0.00 0.07 0.23 -0.04 1.64 1.89 3irqB1 LEU 144 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.56 3irqB1 LEU 144 HG -0.01 0.20 0.08 -0.04 1.64 1.87 3irqB1 LEU 144 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.77 3irqB1 LEU 144 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3irqB1 LYS 145 H 0.01 0.74 0.03 -0.55 8.42 8.65 3irqB1 LYS 145 HA 0.01 -0.00 0.38 -0.75 4.32 3.95 3irqB1 PHE 146 H 0.16 0.41 -0.48 -0.55 8.34 7.87 3irqB1 PHE 146 HA -0.02 0.04 0.53 -0.75 4.62 4.42 3irqB1 PHE 146 HB2 -0.03 0.07 0.07 -0.04 3.15 3.22 3irqB1 PHE 146 HB3 -0.03 0.12 0.11 -0.04 3.06 3.22 3irqB1 PHE 146 HD2 -0.02 0.04 -0.17 -0.04 7.28 7.10 3irqB1 PHE 146 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 3irqB1 PHE 146 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 3irqB1 LEU 147 H 0.15 0.53 -0.02 -0.55 8.37 8.48 3irqB1 LEU 147 HA 0.07 0.01 0.59 -0.75 4.35 4.26 3irqB1 LEU 147 HB2 0.07 0.10 0.14 -0.04 1.64 1.91 3irqB1 LEU 147 HB3 0.08 -0.05 0.12 -0.04 1.64 1.74 3irqB1 LEU 147 HG 0.16 0.13 0.03 -0.04 1.64 1.93 3irqB1 LEU 147 HD13 0.08 -0.04 -0.20 -0.04 0.93 0.73 3irqB1 LEU 147 HD23 0.19 -0.00 -0.02 -0.04 0.89 1.02 3irqB1 GLU 148 H 0.01 0.34 -0.37 -0.55 8.60 8.04 3irqB1 GLU 148 HA -0.01 0.07 0.61 -0.75 4.29 4.21 3irqB1 GLU 148 HB2 -0.02 0.12 0.13 -0.04 2.09 2.29 3irqB1 GLU 148 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.86 3irqB1 GLU 148 HG2 0.01 0.36 -0.15 -0.04 2.34 2.52 3irqB1 GLU 148 HG3 0.00 -0.09 -0.11 -0.04 2.34 2.10 3irqB1 GLU 149 H -0.09 0.51 -0.05 -0.55 8.60 8.42 3irqB1 GLU 149 HA -0.09 0.00 0.41 -0.75 4.29 3.86 3irqB1 GLU 149 HB2 -0.28 0.06 0.19 -0.04 2.09 2.02 3irqB1 GLU 149 HB3 -0.19 -0.06 0.03 -0.04 1.99 1.73 3irqB1 GLU 149 HG2 -0.07 -0.06 0.04 -0.04 2.34 2.21 3irqB1 GLU 149 HG3 -0.06 0.24 0.12 -0.04 2.34 2.59 3irqB1 LEU 150 H -0.22 0.37 -0.32 -0.55 8.37 7.65 3irqB1 LEU 150 HA -0.20 -0.04 0.40 -0.75 4.35 3.76 3irqB1 LEU 150 HB2 -0.20 0.07 0.14 -0.04 1.64 1.61 3irqB1 LEU 150 HB3 -0.05 0.09 0.18 -0.04 1.64 1.82 3irqB1 LEU 150 HG -0.01 -0.01 -0.23 -0.04 1.64 1.35 3irqB1 LEU 150 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 3irqB1 LEU 150 HD23 0.10 -0.00 -0.16 -0.04 0.89 0.78 3irqB1 GLY 151 H -0.04 0.45 -0.03 -0.55 8.43 8.26 3irqB1 GLY 151 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 3irqB1 GLY 151 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 3irqB1 GLU 152 H -0.01 0.10 0.13 -0.55 8.60 8.27 3irqB1 GLU 152 HA 0.00 0.15 0.54 -0.75 4.29 4.23 3irqB1 GLU 152 HB2 -0.00 -0.13 0.22 -0.04 2.09 2.13 3irqB1 GLU 152 HB3 -0.00 0.05 0.07 -0.04 1.99 2.07 3irqB1 GLU 152 HG2 -0.00 0.06 0.07 -0.04 2.34 2.43 3irqB1 GLU 152 HG3 -0.01 -0.01 0.12 -0.04 2.34 2.40 3irqB1 GLY 153 H -0.00 0.06 0.01 -0.55 8.43 7.95 3irqB1 GLY 153 HA2 0.00 0.16 0.49 -0.51 4.01 4.16 3irqB1 GLY 153 HA3 -0.00 -0.04 0.35 -0.51 4.01 3.82 3irqB1 LYS 154 H 0.01 0.54 -0.86 -0.55 8.42 7.55 3irqB1 LYS 154 HA 0.01 0.14 0.86 -0.75 4.32 4.58 3irqB1 LYS 154 HB2 0.00 0.11 -0.18 -0.04 1.87 1.76 3irqB1 LYS 154 HB3 0.01 -0.04 -0.10 -0.04 1.79 1.62 3irqB1 LYS 154 HG2 -0.00 0.04 -0.23 -0.04 1.46 1.23 3irqB1 LYS 154 HG3 -0.01 -0.21 -0.45 -0.04 1.46 0.76 3irqB1 LYS 154 HD2 -0.03 0.13 -0.87 -0.04 1.69 0.88 3irqB1 LYS 154 HD3 -0.01 -0.05 -0.16 -0.04 1.68 1.42 3irqB1 LYS 154 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.81 3irqB1 LYS 154 HE3 -0.02 -0.14 -0.00 -0.04 2.99 2.79 3irqB1 ALA 155 H 0.03 0.19 0.11 -0.55 8.40 8.19 3irqB1 ALA 155 HA 0.09 0.42 0.92 -0.75 4.34 5.01 3irqB1 ALA 155 HB3 0.02 -0.03 -0.18 -0.04 1.41 1.18 3irqB1 THR 156 H 0.16 0.45 0.31 -0.55 8.28 8.65 3irqB1 THR 156 HA 0.11 0.22 0.98 -0.75 4.39 4.94 3irqB1 THR 156 HB 0.18 0.06 -0.01 -0.04 4.32 4.51 3irqB1 THR 156 HG23 0.16 0.02 -0.13 -0.04 1.22 1.24 3irqB1 THR 157 H 0.12 0.10 0.20 -0.55 8.28 8.16 3irqB1 THR 157 HA 0.30 0.41 0.96 -0.75 4.39 5.30 3irqB1 THR 157 HB 0.17 -0.02 0.12 -0.04 4.32 4.55 3irqB1 THR 157 HG23 0.11 0.08 -0.10 -0.04 1.22 1.27 3irqB1 ALA 158 H 0.25 0.34 0.16 -0.55 8.40 8.60 3irqB1 ALA 158 HA -0.10 0.09 0.39 -0.75 4.34 3.98 3irqB1 ALA 158 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 3irqB1 HIS 159 H 0.19 0.15 -0.09 -0.55 8.41 8.12 3irqB1 HIS 159 HA 0.00 0.05 0.40 -0.75 4.63 4.32 3irqB1 HIS 159 HB2 0.03 0.02 0.10 -0.04 3.26 3.37 3irqB1 HIS 159 HB3 0.04 -0.00 0.05 -0.04 3.20 3.25 3irqB1 HIS 159 HD2 0.02 0.01 -0.11 -0.04 6.97 6.85 3irqB1 HIS 159 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 3irqB1 ASP 160 H 0.02 0.14 -0.56 -0.55 8.40 7.45 3irqB1 ASP 160 HA -0.22 0.14 0.63 -0.75 4.63 4.42 3irqB1 ASP 160 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 3irqB1 ASP 160 HB3 0.01 0.08 0.19 -0.04 2.70 2.94 3irqB1 LEU 161 H -0.10 0.50 0.10 -0.55 8.37 8.32 3irqB1 LEU 161 HA -0.41 0.05 0.40 -0.75 4.35 3.64 3irqB1 LEU 161 HB2 -0.17 0.03 0.12 -0.04 1.64 1.57 3irqB1 LEU 161 HB3 -0.25 -0.01 -0.03 -0.04 1.64 1.31 3irqB1 LEU 161 HG -0.11 0.05 -0.02 -0.04 1.64 1.53 3irqB1 LEU 161 HD13 -0.17 -0.01 -0.13 -0.04 0.93 0.57 3irqB1 LEU 161 HD23 -0.36 0.01 -0.03 -0.04 0.89 0.46 3irqB1 SER 162 H -0.13 0.57 -0.30 -0.55 8.46 8.05 3irqB1 SER 162 HA -0.10 0.02 0.37 -0.75 4.49 4.03 3irqB1 SER 162 HB2 -0.05 -0.13 0.06 -0.04 3.95 3.78 3irqB1 SER 162 HB3 -0.09 0.12 0.08 -0.04 3.93 3.99 3irqB1 GLY 163 H -0.18 0.33 -0.32 -0.55 8.43 7.71 3irqB1 GLY 163 HA2 -0.09 0.03 0.44 -0.51 4.01 3.88 3irqB1 GLY 163 HA3 -0.14 0.04 0.34 -0.51 4.01 3.74 3irqB1 LYS 164 H -0.17 0.48 0.04 -0.55 8.42 8.22 3irqB1 LYS 164 HA -0.06 0.04 0.38 -0.75 4.32 3.93 3irqB1 LYS 164 HB2 -0.42 0.00 0.10 -0.04 1.87 1.51 3irqB1 LYS 164 HB3 -0.13 0.00 0.00 -0.04 1.79 1.63 3irqB1 LYS 164 HG2 -0.12 0.08 0.02 -0.04 1.46 1.40 3irqB1 LYS 164 HG3 -0.08 -0.03 -0.04 -0.04 1.46 1.26 3irqB1 LYS 164 HD2 0.10 0.02 0.00 -0.04 1.69 1.78 3irqB1 LYS 164 HD3 -0.00 0.00 -0.02 -0.04 1.68 1.61 3irqB1 LYS 164 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3irqB1 LYS 164 HE3 0.15 0.00 -0.02 -0.04 2.99 3.08 3irqB1 LEU 165 H -0.18 0.50 -0.17 -0.55 8.37 7.98 3irqB1 LEU 165 HA -0.08 0.13 0.50 -0.75 4.35 4.15 3irqB1 LEU 165 HB2 -0.14 0.04 -0.01 -0.04 1.64 1.49 3irqB1 LEU 165 HB3 -0.09 -0.05 -0.00 -0.04 1.64 1.46 3irqB1 LEU 165 HG -0.33 -0.00 -0.03 -0.04 1.64 1.23 3irqB1 LEU 165 HD13 -0.17 -0.02 -0.14 -0.04 0.93 0.56 3irqB1 LEU 165 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.67 3irqB1 GLY 166 H -0.08 0.25 -0.41 -0.55 8.43 7.64 3irqB1 GLY 166 HA2 -0.04 0.04 0.30 -0.51 4.01 3.80 3irqB1 GLY 166 HA3 -0.03 0.03 0.46 -0.51 4.01 3.96 3irqB1 THR 167 H -0.06 0.33 0.02 -0.55 8.28 8.02 3irqB1 THR 167 HA -0.02 0.23 0.89 -0.75 4.39 4.73 3irqB1 THR 167 HB -0.06 -0.09 -0.08 -0.04 4.32 4.05 3irqB1 THR 167 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.07 3irqB1 PRO 168 HA -0.01 0.08 0.44 -0.51 4.44 4.44 3irqB1 PRO 168 HB2 -0.01 -0.15 0.08 -0.04 2.28 2.16 3irqB1 PRO 168 HB3 -0.00 0.06 0.10 -0.04 2.02 2.14 3irqB1 PRO 168 HG2 -0.01 0.05 0.09 -0.04 2.03 2.12 3irqB1 PRO 168 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 3irqB1 PRO 168 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 3irqB1 PRO 168 HD3 -0.01 0.31 0.20 -0.04 3.65 4.10 3irqB1 LYS 169 H 0.00 0.20 0.19 -0.55 8.42 8.26 3irqB1 LYS 169 HA -0.02 0.10 0.26 -0.75 4.32 3.91 3irqB1 LYS 169 HB2 0.04 0.09 0.14 -0.04 1.87 2.10 3irqB1 LYS 169 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 3irqB1 LYS 169 HG2 0.05 -0.01 -0.15 -0.04 1.46 1.31 3irqB1 LYS 169 HG3 0.03 -0.01 -0.13 -0.04 1.46 1.32 3irqB1 LYS 169 HD2 0.13 -0.11 -0.07 -0.04 1.69 1.60 3irqB1 LYS 169 HD3 0.16 0.07 0.01 -0.04 1.68 1.89 3irqB1 LYS 169 HE2 0.07 0.05 -0.00 -0.04 2.99 3.06 3irqB1 LYS 169 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 3irqB1 LYS 170 H 0.00 0.10 -0.28 -0.55 8.42 7.69 3irqB1 LYS 170 HA 0.01 0.06 0.35 -0.75 4.32 3.99 3irqB1 LYS 170 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 3irqB1 LYS 170 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.75 3irqB1 LYS 170 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 3irqB1 LYS 170 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3irqB1 LYS 170 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 3irqB1 LYS 170 HD3 -0.00 0.01 -0.08 -0.04 1.68 1.57 3irqB1 LYS 170 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 3irqB1 LYS 170 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 3irqB1 GLU 171 H -0.01 0.37 -0.25 -0.55 8.60 8.16 3irqB1 GLU 171 HA -0.02 0.06 0.41 -0.75 4.29 3.99 3irqB1 GLU 171 HB2 -0.03 0.11 0.01 -0.04 2.09 2.14 3irqB1 GLU 171 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.90 3irqB1 GLU 171 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 3irqB1 GLU 171 HG3 -0.01 0.05 0.04 -0.04 2.34 2.37 3irqB1 ILE 172 H -0.05 0.35 -0.21 -0.55 8.25 7.79 3irqB1 ILE 172 HA -0.12 0.04 0.31 -0.75 4.18 3.65 3irqB1 ILE 172 HB -0.08 0.10 0.12 -0.04 1.89 1.99 3irqB1 ILE 172 HG12 -0.07 0.11 -0.21 -0.04 1.49 1.27 3irqB1 ILE 172 HG13 -0.11 -0.01 -0.16 -0.04 1.21 0.89 3irqB1 ILE 172 HG23 -0.20 0.00 -0.13 -0.04 0.93 0.56 3irqB1 ILE 172 HD13 -0.12 -0.00 -0.18 -0.04 0.88 0.54 3irqB1 ASN 173 H -0.05 0.61 -0.10 -0.55 8.53 8.44 3irqB1 ASN 173 HA -0.19 -0.02 0.39 -0.75 4.76 4.19 3irqB1 ASN 173 HB2 0.05 0.11 0.11 -0.04 2.88 3.10 3irqB1 ASN 173 HB3 0.20 0.02 -0.07 -0.04 2.79 2.90 3irqB1 ASN 173 HD21 0.16 -0.05 -0.01 -0.04 7.03 7.09 3irqB1 ASN 173 HD22 0.10 0.02 -0.06 -0.04 7.74 7.77 3irqB1 ARG 174 H -0.00 0.61 -0.18 -0.55 8.46 8.33 3irqB1 ARG 174 HA 0.04 -0.01 0.40 -0.75 4.34 4.01 3irqB1 ARG 174 HB2 0.00 0.06 0.15 -0.04 1.90 2.07 3irqB1 ARG 174 HB3 -0.01 0.12 0.23 -0.04 1.80 2.09 3irqB1 ARG 174 HG2 0.00 -0.01 -0.23 -0.04 1.67 1.39 3irqB1 ARG 174 HG3 0.01 -0.03 0.03 -0.04 1.67 1.63 3irqB1 ARG 174 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3irqB1 ARG 174 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.13 3irqB1 VAL 175 H -0.06 0.63 -0.22 -0.55 8.24 8.03 3irqB1 VAL 175 HA -0.04 0.04 0.49 -0.75 4.13 3.87 3irqB1 VAL 175 HB -0.12 0.15 0.08 -0.04 2.12 2.19 3irqB1 VAL 175 HG13 -0.08 -0.03 -0.17 -0.04 0.97 0.66 3irqB1 VAL 175 HG23 -0.04 0.03 -0.02 -0.04 0.95 0.88 3irqB1 LEU 176 H -0.26 0.62 -0.01 -0.55 8.37 8.18 3irqB1 LEU 176 HA -0.50 0.00 0.30 -0.75 4.35 3.40 3irqB1 LEU 176 HB2 -0.82 0.03 0.20 -0.04 1.64 1.00 3irqB1 LEU 176 HB3 -2.65 -0.01 -0.08 -0.04 1.64 -1.15 3irqB1 LEU 176 HG -0.54 0.24 -0.10 -0.04 1.64 1.20 3irqB1 LEU 176 HD13 -1.10 -0.04 -0.15 -0.04 0.93 -0.39 3irqB1 LEU 176 HD23 -0.78 -0.01 -0.10 -0.04 0.89 -0.04 3irqB1 TYR 177 H -0.01 0.69 -0.05 -0.55 8.29 8.37 3irqB1 TYR 177 HA 0.25 0.04 0.41 -0.75 4.56 4.50 3irqB1 TYR 177 HB2 0.03 0.12 0.07 -0.04 3.06 3.24 3irqB1 TYR 177 HB3 0.10 -0.01 0.00 -0.04 2.98 3.03 3irqB1 TYR 177 HD2 0.12 0.14 0.00 -0.04 7.15 7.37 3irqB1 TYR 177 HE2 0.20 -0.03 -0.03 -0.04 6.85 6.95 3irqB1 SER 178 H 0.05 0.32 -0.40 -0.55 8.46 7.88 3irqB1 SER 178 HA 0.07 0.05 0.55 -0.75 4.49 4.40 3irqB1 SER 178 HB2 0.03 0.09 0.17 -0.04 3.95 4.20 3irqB1 SER 178 HB3 0.00 0.09 0.24 -0.04 3.93 4.22 3irqB1 LEU 179 H -0.03 0.80 0.01 -0.55 8.37 8.60 3irqB1 LEU 179 HA 0.02 0.02 0.48 -0.75 4.35 4.11 3irqB1 LEU 179 HB2 -0.06 0.17 0.11 -0.04 1.64 1.82 3irqB1 LEU 179 HB3 0.01 -0.09 -0.03 -0.04 1.64 1.48 3irqB1 LEU 179 HG -0.05 0.10 0.03 -0.04 1.64 1.68 3irqB1 LEU 179 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3irqB1 LEU 179 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 3irqB1 ALA 180 H 0.09 0.42 -0.34 -0.55 8.40 8.02 3irqB1 ALA 180 HA 0.12 0.19 0.58 -0.75 4.34 4.48 3irqB1 ALA 180 HB3 0.27 0.02 0.05 -0.04 1.41 1.71 3irqB1 LYS 181 H 0.09 0.28 -0.46 -0.55 8.42 7.78 3irqB1 LYS 181 HA 0.07 0.04 0.59 -0.75 4.32 4.27 3irqB1 LYS 181 HB2 0.05 0.34 0.28 -0.04 1.87 2.51 3irqB1 LYS 181 HB3 0.05 -0.08 0.07 -0.04 1.79 1.78 3irqB1 LYS 181 HG2 0.11 0.31 0.17 -0.04 1.46 2.00 3irqB1 LYS 181 HG3 0.06 -0.09 0.08 -0.04 1.46 1.48 3irqB1 LYS 181 HD2 0.05 -0.03 0.06 -0.04 1.69 1.73 3irqB1 LYS 181 HD3 0.08 0.01 0.05 -0.04 1.68 1.78 3irqB1 LYS 181 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 3irqB1 LYS 181 HE3 0.05 -0.03 0.00 -0.04 2.99 2.97 3irqB1 LYS 182 H 0.05 0.24 -0.23 -0.55 8.42 7.93 3irqB1 LYS 182 HA 0.03 0.14 0.53 -0.75 4.32 4.26 3irqB1 LYS 182 HB2 0.02 -0.04 0.13 -0.04 1.87 1.95 3irqB1 LYS 182 HB3 0.02 -0.02 0.17 -0.04 1.79 1.92 3irqB1 LYS 182 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.39 3irqB1 LYS 182 HG3 0.03 0.31 0.13 -0.04 1.46 1.89 3irqB1 LYS 182 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 3irqB1 LYS 182 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3irqB1 LYS 182 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3irqB1 LYS 182 HE3 0.02 0.00 -0.11 -0.04 2.99 2.86 3irqB1 GLY 183 H 0.05 0.26 -0.63 -0.55 8.43 7.57 3irqB1 GLY 183 HA2 0.04 0.08 0.28 -0.51 4.01 3.89 3irqB1 GLY 183 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 3irqB1 LYS 184 H 0.04 0.23 -0.38 -0.55 8.42 7.75 3irqB1 LYS 184 HA 0.03 0.12 0.66 -0.75 4.32 4.38 3irqB1 LYS 184 HB2 0.03 -0.01 0.07 -0.04 1.87 1.91 3irqB1 LYS 184 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 3irqB1 LYS 184 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 3irqB1 LYS 184 HG3 0.02 0.13 -0.06 -0.04 1.46 1.50 3irqB1 LEU 185 H 0.07 0.29 -0.13 -0.55 8.37 8.06 3irqB1 LEU 185 HA 0.09 0.21 1.01 -0.75 4.35 4.90 3irqB1 LEU 185 HB2 0.13 -0.09 -0.28 -0.04 1.64 1.35 3irqB1 LEU 185 HB3 0.31 0.04 -0.14 -0.04 1.64 1.81 3irqB1 LEU 185 HG 0.03 -0.07 -0.27 -0.04 1.64 1.29 3irqB1 LEU 185 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 3irqB1 LEU 185 HD23 0.10 0.05 -0.13 -0.04 0.89 0.87 3irqB1 GLN 186 H 0.11 0.74 0.21 -0.55 8.47 8.99 3irqB1 GLN 186 HA 0.02 0.14 0.91 -0.75 4.36 4.67 3irqB1 LYS 187 H -0.14 0.19 0.14 -0.55 8.42 8.05 3irqB1 LYS 187 HA -0.72 0.31 1.01 -0.75 4.32 4.16 3irqB1 LYS 187 HB2 -1.76 -0.02 -0.05 -0.04 1.87 0.01 3irqB1 LYS 187 HB3 -0.40 -0.02 0.10 -0.04 1.79 1.43 3irqB1 LYS 187 HG2 -0.39 -0.05 -0.46 -0.04 1.46 0.52 3irqB1 LYS 187 HG3 -0.90 0.05 -0.15 -0.04 1.46 0.42 3irqB1 LYS 187 HD2 -0.48 -0.03 -0.08 -0.04 1.69 1.07 3irqB1 LYS 187 HD3 -0.15 0.01 -0.04 -0.04 1.68 1.45 3irqB1 LYS 187 HE2 -0.14 0.00 -0.10 -0.04 2.99 2.72 3irqB1 LYS 187 HE3 0.12 -0.01 -0.05 -0.04 2.99 3.00 3irqB1 GLU 188 H -0.40 0.57 0.26 -0.55 8.60 8.47 3irqB1 GLU 188 HA -0.16 0.12 0.99 -0.75 4.29 4.48 3irqB1 GLU 188 HB2 -0.10 0.01 0.01 -0.04 2.09 1.97 3irqB1 GLU 188 HB3 -0.10 0.01 -0.05 -0.04 1.99 1.81 3irqB1 GLU 188 HG2 -0.15 0.04 -0.09 -0.04 2.34 2.11 3irqB1 GLU 188 HG3 -0.13 -0.02 0.04 -0.04 2.34 2.18 3irqB1 ALA 189 H -0.10 0.09 0.12 -0.55 8.40 7.96 3irqB1 ALA 189 HA -0.11 0.03 0.20 -0.75 4.34 3.71 3irqB1 ALA 189 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 3irqB1 GLY 190 H -0.04 0.09 0.09 -0.55 8.43 8.02 3irqB1 GLY 190 HA2 -0.02 -0.05 0.29 -0.51 4.01 3.73 3irqB1 GLY 190 HA3 -0.03 0.29 0.68 -0.51 4.01 4.44 3irqB1 THR 191 H -0.00 0.18 0.02 -0.55 8.28 7.93 3irqB1 THR 191 HA 0.02 0.09 0.83 -0.75 4.39 4.58 3irqB1 THR 191 HB 0.01 -0.00 -0.01 -0.04 4.32 4.28 3irqB1 THR 191 HG23 0.00 -0.00 0.11 -0.04 1.22 1.29 3irqB1 PRO 192 HA 0.05 0.08 0.33 -0.51 4.44 4.39 3irqB1 PRO 192 HB2 0.11 0.10 -0.02 -0.04 2.28 2.44 3irqB1 PRO 192 HB3 0.10 -0.05 0.12 -0.04 2.02 2.14 3irqB1 PRO 192 HG2 0.07 -0.05 0.07 -0.04 2.03 2.08 3irqB1 PRO 192 HG3 0.02 0.02 0.07 -0.04 2.03 2.09 3irqB1 PRO 192 HD2 0.04 0.07 0.06 -0.04 3.68 3.81 3irqB1 PRO 192 HD3 0.02 0.19 0.59 -0.04 3.65 4.40 3irqB1 PRO 193 HA -0.11 0.17 0.36 -0.51 4.44 4.35 3irqB1 PRO 193 HB2 -0.16 -0.07 -0.08 -0.04 2.28 1.94 3irqB1 PRO 193 HB3 -0.28 0.04 -0.00 -0.04 2.02 1.73 3irqB1 PRO 193 HG2 0.22 -0.03 0.06 -0.04 2.03 2.23 3irqB1 PRO 193 HG3 0.04 0.10 0.09 -0.04 2.03 2.22 3irqB1 PRO 193 HD2 0.19 -0.04 0.20 -0.04 3.68 3.98 3irqB1 PRO 193 HD3 0.09 0.07 0.23 -0.04 3.65 4.00 3irqB1 LEU 194 H -0.27 0.63 0.23 -0.55 8.37 8.42 3irqB1 LEU 194 HA 0.02 0.17 0.79 -0.75 4.35 4.58 3irqB1 LEU 194 HB2 -0.11 0.04 0.07 -0.04 1.64 1.60 3irqB1 LEU 194 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 3irqB1 LEU 194 HG -0.03 0.06 -0.17 -0.04 1.64 1.45 3irqB1 LEU 194 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 3irqB1 LEU 194 HD23 0.05 0.02 -0.25 -0.04 0.89 0.66 3irqB1 TRP 195 H 0.21 0.53 0.29 -0.55 7.97 8.44 3irqB1 TRP 195 HA -0.04 0.29 1.12 -0.75 4.62 5.24 3irqB1 TRP 195 HB2 -0.02 -0.04 0.03 -0.04 3.23 3.15 3irqB1 TRP 195 HB3 -0.04 0.03 -0.04 -0.04 3.23 3.13 3irqB1 TRP 195 HD1 -0.03 0.05 -0.09 -0.04 7.22 7.11 3irqB1 TRP 195 HE1 -0.07 -0.07 -0.13 -0.04 10.20 9.89 3irqB1 TRP 195 HE3 -0.11 0.07 -0.21 -0.04 7.59 7.30 3irqB1 TRP 195 HZ2 -0.88 -0.03 -0.10 -0.04 7.44 6.39 3irqB1 TRP 195 HZ3 -0.22 0.06 -0.25 -0.04 7.13 6.68 3irqB1 TRP 195 HH2 -1.34 -0.01 -0.19 -0.04 7.19 5.61 3irqB1 LYS 196 H 0.15 0.55 0.36 -0.55 8.42 8.93 3irqB1 LYS 196 HA 0.11 0.13 0.85 -0.75 4.32 4.66 3irqB1 LYS 196 HB2 0.04 0.21 0.31 -0.04 1.87 2.39 3irqB1 LYS 196 HB3 0.04 -0.05 -0.08 -0.04 1.79 1.66 3irqB1 LYS 196 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 3irqB1 LYS 196 HG3 0.03 0.20 -0.25 -0.04 1.46 1.39 3irqB1 LYS 196 HD2 0.00 0.09 -0.04 -0.04 1.69 1.71 3irqB1 LYS 196 HD3 -0.01 -0.08 -0.17 -0.04 1.68 1.38 3irqB1 LYS 196 HE2 -0.03 -0.07 -0.17 -0.04 2.99 2.68 3irqB1 LYS 196 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.88 3irqB1 ILE 197 H 0.05 0.28 0.27 -0.55 8.25 8.30 3irqB1 ILE 197 HA 0.06 0.07 0.70 -0.75 4.18 4.26 3irqB1 ILE 197 HB 0.03 0.05 0.15 -0.04 1.89 2.07 3irqB1 ILE 197 HG12 0.05 -0.02 0.03 -0.04 1.49 1.51 3irqB1 ILE 197 HG13 0.02 0.03 -0.12 -0.04 1.21 1.09 3irqB1 ILE 197 HG23 0.02 0.05 -0.02 -0.04 0.93 0.94 3irqB1 ILE 197 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 3irqB1 ALA 198 H 0.04 0.59 0.16 -0.55 8.40 8.64 3irqB1 ALA 198 HA 0.03 0.01 -0.02 -0.75 4.34 3.60 3irqB1 ALA 198 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36