============================================================================= 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 26.471 -59.802 -20.938 -99.200 -91.000 PHE 10 1.000 16.674 -49.942 -11.092 -99.200 -91.000 HIS 23 0.900 8.279 -45.956 -20.162 -99.200 -91.000 TYR 41 0.840 6.151 -60.733 -19.227 -99.200 -91.000 TRP 59 1.040 7.802 -56.840 -14.286 -99.200 -91.000 TRP6 59 1.020 7.745 -59.094 -14.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3irqA1 SER 137 HA 0.10 0.01 0.16 -0.75 4.49 4.01 3irqA1 SER 137 HB2 0.04 0.10 0.05 -0.04 3.95 4.10 3irqA1 SER 137 HB3 0.03 -0.06 -0.03 -0.04 3.93 3.83 3irqA1 HIS 138 H 0.29 0.10 0.10 -0.55 8.41 8.35 3irqA1 HIS 138 HA -0.01 0.20 0.54 -0.75 4.63 4.60 3irqA1 HIS 138 HB2 -0.02 -0.09 0.20 -0.04 3.26 3.31 3irqA1 HIS 138 HB3 -0.01 0.07 0.02 -0.04 3.20 3.23 3irqA1 HIS 138 HD2 -0.01 0.03 0.00 -0.04 6.97 6.94 3irqA1 HIS 138 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.72 3irqA1 MET 139 H 0.08 0.12 0.09 -0.55 8.47 8.21 3irqA1 MET 139 HA 0.00 0.10 0.37 -0.75 4.52 4.25 3irqA1 MET 139 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 3irqA1 MET 139 HB3 -0.04 0.05 -0.07 -0.04 2.03 1.92 3irqA1 MET 139 HG2 -0.00 -0.03 0.04 -0.04 2.63 2.60 3irqA1 MET 139 HG3 -0.03 0.03 -0.04 -0.04 2.56 2.48 3irqA1 MET 139 HE3 -0.08 -0.00 -0.05 -0.04 2.10 1.93 3irqA1 GLU 140 H 0.01 0.03 -0.42 -0.55 8.60 7.68 3irqA1 GLU 140 HA -0.03 0.06 0.27 -0.75 4.29 3.84 3irqA1 GLU 140 HB2 0.00 0.12 -0.09 -0.04 2.09 2.09 3irqA1 GLU 140 HB3 -0.01 0.07 -0.08 -0.04 1.99 1.93 3irqA1 GLU 140 HG2 -0.02 0.05 -0.01 -0.04 2.34 2.32 3irqA1 GLU 140 HG3 -0.00 -0.16 -0.02 -0.04 2.34 2.12 3irqA1 GLN 141 H -0.01 0.35 -0.33 -0.55 8.47 7.94 3irqA1 GLN 141 HA -0.00 0.05 0.46 -0.75 4.36 4.11 3irqA1 GLN 141 HB2 -0.03 0.09 0.15 -0.04 2.15 2.32 3irqA1 GLN 141 HB3 -0.02 -0.06 0.05 -0.04 2.02 1.95 3irqA1 GLN 141 HG2 -0.02 -0.07 -0.01 -0.04 2.40 2.27 3irqA1 GLN 141 HG3 -0.03 0.32 0.11 -0.04 2.39 2.75 3irqA1 GLN 141 HE21 -0.04 -0.06 0.00 -0.04 6.97 6.84 3irqA1 GLN 141 HE22 -0.02 0.03 0.01 -0.04 7.69 7.66 3irqA1 ARG 142 H 0.00 0.47 -0.06 -0.55 8.46 8.32 3irqA1 ARG 142 HA 0.03 0.04 0.46 -0.75 4.34 4.11 3irqA1 ARG 142 HB2 -0.01 0.03 0.14 -0.04 1.90 2.02 3irqA1 ARG 142 HB3 0.01 0.01 -0.02 -0.04 1.80 1.76 3irqA1 ARG 142 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 3irqA1 ARG 142 HG3 0.02 0.13 0.01 -0.04 1.67 1.79 3irqA1 ARG 142 HD2 0.03 -0.03 -0.06 -0.04 3.22 3.12 3irqA1 ARG 142 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 3irqA1 ILE 143 H -0.02 0.63 -0.15 -0.55 8.25 8.15 3irqA1 ILE 143 HA -0.04 0.00 0.31 -0.75 4.18 3.69 3irqA1 ILE 143 HB -0.06 0.14 0.03 -0.04 1.89 1.96 3irqA1 ILE 143 HG12 -0.15 -0.05 -0.05 -0.04 1.49 1.19 3irqA1 ILE 143 HG13 -0.08 0.17 0.04 -0.04 1.21 1.29 3irqA1 ILE 143 HG23 -0.12 -0.02 -0.17 -0.04 0.93 0.58 3irqA1 ILE 143 HD13 -0.17 -0.04 -0.14 -0.04 0.88 0.49 3irqA1 LEU 144 H 0.01 0.34 -0.33 -0.55 8.37 7.85 3irqA1 LEU 144 HA 0.04 0.05 0.44 -0.75 4.35 4.13 3irqA1 LEU 144 HB2 0.01 0.04 0.19 -0.04 1.64 1.84 3irqA1 LEU 144 HB3 0.02 -0.03 -0.00 -0.04 1.64 1.59 3irqA1 LEU 144 HG 0.00 0.39 0.11 -0.04 1.64 2.10 3irqA1 LEU 144 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.78 3irqA1 LEU 144 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.77 3irqA1 LYS 145 H 0.04 0.66 0.01 -0.55 8.42 8.58 3irqA1 LYS 145 HA 0.02 -0.00 0.39 -0.75 4.32 3.98 3irqA1 LYS 145 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 3irqA1 LYS 145 HB3 0.05 0.09 0.13 -0.04 1.79 2.01 3irqA1 LYS 145 HG2 0.01 -0.00 -0.15 -0.04 1.46 1.27 3irqA1 LYS 145 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 3irqA1 LYS 145 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3irqA1 LYS 145 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 3irqA1 LYS 145 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 3irqA1 LYS 145 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3irqA1 PHE 146 H 0.18 0.51 -0.27 -0.55 8.34 8.22 3irqA1 PHE 146 HA -0.00 0.02 0.35 -0.75 4.62 4.23 3irqA1 PHE 146 HB2 -0.01 0.07 0.06 -0.04 3.15 3.23 3irqA1 PHE 146 HB3 -0.01 0.09 0.04 -0.04 3.06 3.13 3irqA1 PHE 146 HD2 -0.00 0.05 -0.28 -0.04 7.28 7.00 3irqA1 PHE 146 HE2 0.00 0.00 -0.08 -0.04 7.38 7.27 3irqA1 PHE 146 HZ 0.00 -0.04 -0.07 -0.04 7.32 7.17 3irqA1 LEU 147 H 0.20 0.41 -0.28 -0.55 8.37 8.16 3irqA1 LEU 147 HA 0.20 0.00 0.36 -0.75 4.35 4.16 3irqA1 LEU 147 HB2 0.09 0.13 0.13 -0.04 1.64 1.95 3irqA1 LEU 147 HB3 0.10 -0.01 0.03 -0.04 1.64 1.71 3irqA1 LEU 147 HG 0.13 0.37 0.11 -0.04 1.64 2.22 3irqA1 LEU 147 HD13 0.08 -0.06 -0.16 -0.04 0.93 0.76 3irqA1 LEU 147 HD23 0.18 -0.02 -0.06 -0.04 0.89 0.95 3irqA1 GLU 148 H 0.04 0.43 -0.19 -0.55 8.60 8.33 3irqA1 GLU 148 HA 0.01 0.05 0.46 -0.75 4.29 4.05 3irqA1 GLU 148 HB2 -0.00 0.15 0.11 -0.04 2.09 2.31 3irqA1 GLU 148 HB3 -0.00 -0.08 0.06 -0.04 1.99 1.92 3irqA1 GLU 148 HG2 0.03 0.31 0.07 -0.04 2.34 2.71 3irqA1 GLU 148 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.23 3irqA1 GLU 149 H -0.07 0.41 -0.37 -0.55 8.60 8.02 3irqA1 GLU 149 HA -0.07 0.04 0.56 -0.75 4.29 4.06 3irqA1 GLU 149 HB2 -0.26 0.12 0.10 -0.04 2.09 2.02 3irqA1 GLU 149 HB3 -0.15 -0.08 0.17 -0.04 1.99 1.89 3irqA1 GLU 149 HG2 -0.06 -0.07 -0.02 -0.04 2.34 2.16 3irqA1 GLU 149 HG3 -0.06 0.23 0.03 -0.04 2.34 2.50 3irqA1 LEU 150 H -0.05 0.29 -0.71 -0.55 8.37 7.35 3irqA1 LEU 150 HA -0.08 0.11 0.90 -0.75 4.35 4.52 3irqA1 LEU 150 HB2 -0.07 0.02 -0.05 -0.04 1.64 1.50 3irqA1 LEU 150 HB3 0.03 0.28 0.10 -0.04 1.64 2.00 3irqA1 LEU 150 HG 0.03 -0.09 -0.19 -0.04 1.64 1.35 3irqA1 LEU 150 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3irqA1 LEU 150 HD23 0.14 0.01 -0.25 -0.04 0.89 0.75 3irqA1 GLY 151 H -0.01 0.32 0.10 -0.55 8.43 8.30 3irqA1 GLY 151 HA2 -0.01 0.02 0.33 -0.51 4.01 3.84 3irqA1 GLY 151 HA3 0.00 0.08 0.75 -0.51 4.01 4.33 3irqA1 GLU 152 H 0.00 0.09 0.19 -0.55 8.60 8.33 3irqA1 GLU 152 HA 0.01 0.21 0.72 -0.75 4.29 4.48 3irqA1 GLU 152 HB2 0.01 -0.08 0.21 -0.04 2.09 2.19 3irqA1 GLU 152 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 3irqA1 GLU 152 HG2 0.01 0.07 0.05 -0.04 2.34 2.42 3irqA1 GLU 152 HG3 0.00 -0.01 0.06 -0.04 2.34 2.35 3irqA1 GLY 153 H 0.01 0.05 0.10 -0.55 8.43 8.04 3irqA1 GLY 153 HA2 0.01 0.14 0.52 -0.51 4.01 4.17 3irqA1 GLY 153 HA3 0.01 -0.02 0.30 -0.51 4.01 3.80 3irqA1 LYS 154 H 0.02 -0.05 -0.80 -0.55 8.42 7.03 3irqA1 LYS 154 HA 0.03 0.04 0.48 -0.75 4.32 4.11 3irqA1 LYS 154 HB2 0.02 0.01 -0.38 -0.04 1.87 1.49 3irqA1 LYS 154 HB3 0.04 0.05 -0.21 -0.04 1.79 1.63 3irqA1 LYS 154 HG2 0.01 -0.22 -0.06 -0.04 1.46 1.15 3irqA1 LYS 154 HG3 0.01 0.46 0.00 -0.04 1.46 1.89 3irqA1 ALA 155 H 0.05 0.17 0.19 -0.55 8.40 8.25 3irqA1 ALA 155 HA 0.10 0.35 0.91 -0.75 4.34 4.94 3irqA1 ALA 155 HB3 0.04 -0.05 -0.19 -0.04 1.41 1.17 3irqA1 THR 156 H 0.16 0.48 0.35 -0.55 8.28 8.72 3irqA1 THR 156 HA 0.11 0.19 0.93 -0.75 4.39 4.86 3irqA1 THR 156 HB 0.18 0.09 -0.15 -0.04 4.32 4.39 3irqA1 THR 156 HG23 0.09 0.02 -0.14 -0.04 1.22 1.15 3irqA1 THR 157 H 0.10 0.11 0.19 -0.55 8.28 8.13 3irqA1 THR 157 HA 0.26 0.42 0.96 -0.75 4.39 5.28 3irqA1 THR 157 HB 0.14 -0.04 0.13 -0.04 4.32 4.50 3irqA1 THR 157 HG23 0.08 0.08 -0.08 -0.04 1.22 1.26 3irqA1 ALA 158 H 0.22 0.29 0.14 -0.55 8.40 8.50 3irqA1 ALA 158 HA -0.12 0.14 0.37 -0.75 4.34 3.98 3irqA1 ALA 158 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3irqA1 HIS 159 H 0.16 0.15 -0.04 -0.55 8.41 8.14 3irqA1 HIS 159 HA -0.01 0.04 0.37 -0.75 4.63 4.26 3irqA1 HIS 159 HB2 0.02 0.02 0.10 -0.04 3.26 3.36 3irqA1 HIS 159 HB3 0.02 0.01 0.05 -0.04 3.20 3.24 3irqA1 HIS 159 HD2 0.01 0.03 -0.24 -0.04 6.97 6.72 3irqA1 HIS 159 HE1 0.00 0.02 -0.01 -0.04 7.75 7.72 3irqA1 ASP 160 H 0.10 0.05 -0.43 -0.55 8.40 7.58 3irqA1 ASP 160 HA 0.03 0.08 0.41 -0.75 4.63 4.39 3irqA1 ASP 160 HB2 0.08 -0.07 0.12 -0.04 2.71 2.80 3irqA1 ASP 160 HB3 0.02 0.18 0.15 -0.04 2.70 3.01 3irqA1 LEU 161 H -0.12 0.42 -0.09 -0.55 8.37 8.04 3irqA1 LEU 161 HA -0.40 0.06 0.36 -0.75 4.35 3.61 3irqA1 LEU 161 HB2 -0.22 0.06 0.07 -0.04 1.64 1.51 3irqA1 LEU 161 HB3 -0.33 -0.02 -0.01 -0.04 1.64 1.24 3irqA1 LEU 161 HG -0.19 0.11 -0.01 -0.04 1.64 1.51 3irqA1 LEU 161 HD13 -0.22 -0.01 -0.11 -0.04 0.93 0.55 3irqA1 LEU 161 HD23 -0.80 0.01 -0.09 -0.04 0.89 -0.03 3irqA1 SER 162 H -0.16 0.39 -0.38 -0.55 8.46 7.77 3irqA1 SER 162 HA -0.13 0.12 0.43 -0.75 4.49 4.15 3irqA1 SER 162 HB2 -0.12 -0.10 0.04 -0.04 3.95 3.72 3irqA1 SER 162 HB3 -0.27 0.15 0.15 -0.04 3.93 3.91 3irqA1 GLY 163 H -0.19 0.46 -0.15 -0.55 8.43 8.00 3irqA1 GLY 163 HA2 -0.10 0.09 0.74 -0.51 4.01 4.23 3irqA1 GLY 163 HA3 -0.12 0.05 0.32 -0.51 4.01 3.75 3irqA1 LYS 164 H -0.13 0.28 -0.15 -0.55 8.42 7.87 3irqA1 LYS 164 HA 0.02 0.12 0.60 -0.75 4.32 4.30 3irqA1 LYS 164 HB2 -0.13 0.15 0.06 -0.04 1.87 1.91 3irqA1 LYS 164 HB3 -0.23 0.00 -0.02 -0.04 1.79 1.50 3irqA1 LYS 164 HG2 0.58 0.00 -0.01 -0.04 1.46 1.99 3irqA1 LYS 164 HG3 0.19 0.01 0.09 -0.04 1.46 1.71 3irqA1 LYS 164 HD2 0.06 -0.00 -0.06 -0.04 1.69 1.64 3irqA1 LYS 164 HD3 0.16 -0.05 -0.06 -0.04 1.68 1.68 3irqA1 LYS 164 HE2 0.10 -0.03 -0.02 -0.04 2.99 3.00 3irqA1 LYS 164 HE3 0.16 0.02 -0.01 -0.04 2.99 3.12 3irqA1 LEU 165 H -0.09 -0.00 -0.44 -0.55 8.37 7.28 3irqA1 LEU 165 HA -0.02 0.19 0.75 -0.75 4.35 4.51 3irqA1 LEU 165 HB2 -0.11 0.07 0.00 -0.04 1.64 1.57 3irqA1 LEU 165 HB3 -0.06 -0.08 0.07 -0.04 1.64 1.54 3irqA1 LEU 165 HG -0.25 -0.03 -0.34 -0.04 1.64 0.98 3irqA1 LEU 165 HD13 -0.15 -0.03 -0.14 -0.04 0.93 0.57 3irqA1 LEU 165 HD23 0.04 0.08 -0.02 -0.04 0.89 0.94 3irqA1 GLY 166 H -0.06 0.00 -0.22 -0.55 8.43 7.60 3irqA1 GLY 166 HA2 -0.05 0.03 0.34 -0.51 4.01 3.82 3irqA1 GLY 166 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 3irqA1 THR 167 H -0.07 0.19 -0.13 -0.55 8.28 7.72 3irqA1 THR 167 HA -0.04 0.21 0.96 -0.75 4.39 4.76 3irqA1 THR 167 HB -0.07 -0.06 -0.06 -0.04 4.32 4.09 3irqA1 THR 167 HG23 -0.04 -0.02 0.01 -0.04 1.22 1.13 3irqA1 PRO 168 HA -0.04 0.07 0.39 -0.51 4.44 4.35 3irqA1 PRO 168 HB2 -0.03 -0.13 0.04 -0.04 2.28 2.12 3irqA1 PRO 168 HB3 -0.02 0.03 0.12 -0.04 2.02 2.10 3irqA1 PRO 168 HG2 -0.02 0.06 0.09 -0.04 2.03 2.11 3irqA1 PRO 168 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 3irqA1 PRO 168 HD2 -0.04 0.09 0.21 -0.04 3.68 3.91 3irqA1 PRO 168 HD3 -0.03 0.30 0.22 -0.04 3.65 4.10 3irqA1 LYS 169 H -0.03 0.19 0.20 -0.55 8.42 8.23 3irqA1 LYS 169 HA -0.05 0.15 0.48 -0.75 4.32 4.15 3irqA1 LYS 169 HB2 -0.01 0.09 0.13 -0.04 1.87 2.04 3irqA1 LYS 169 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 3irqA1 LYS 169 HG2 0.05 -0.01 -0.13 -0.04 1.46 1.34 3irqA1 LYS 169 HG3 0.01 -0.01 -0.17 -0.04 1.46 1.25 3irqA1 LYS 169 HD2 0.16 -0.14 -0.01 -0.04 1.69 1.66 3irqA1 LYS 169 HD3 0.21 0.07 0.02 -0.04 1.68 1.93 3irqA1 LYS 169 HE2 0.13 0.06 0.00 -0.04 2.99 3.14 3irqA1 LYS 169 HE3 0.09 0.01 -0.02 -0.04 2.99 3.03 3irqA1 LYS 170 H -0.00 0.13 -0.03 -0.55 8.42 7.97 3irqA1 LYS 170 HA 0.01 0.09 0.41 -0.75 4.32 4.08 3irqA1 LYS 170 HB2 -0.01 0.02 -0.01 -0.04 1.87 1.82 3irqA1 LYS 170 HB3 -0.00 0.07 0.05 -0.04 1.79 1.87 3irqA1 LYS 170 HG2 0.01 -0.11 0.09 -0.04 1.46 1.41 3irqA1 LYS 170 HG3 0.00 0.08 0.03 -0.04 1.46 1.53 3irqA1 LYS 170 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 3irqA1 LYS 170 HD3 0.02 0.04 0.01 -0.04 1.68 1.70 3irqA1 LYS 170 HE2 0.00 0.03 0.01 -0.04 2.99 3.00 3irqA1 LYS 170 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 3irqA1 GLU 171 H -0.03 0.10 -0.72 -0.55 8.60 7.40 3irqA1 GLU 171 HA -0.03 0.10 0.48 -0.75 4.29 4.09 3irqA1 GLU 171 HB2 -0.03 -0.05 -0.01 -0.04 2.09 1.96 3irqA1 GLU 171 HB3 -0.04 0.26 -0.01 -0.04 1.99 2.16 3irqA1 GLU 171 HG2 -0.05 -0.01 -0.20 -0.04 2.34 2.05 3irqA1 GLU 171 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 3irqA1 ILE 172 H -0.06 0.39 -0.02 -0.55 8.25 8.00 3irqA1 ILE 172 HA -0.13 0.05 0.36 -0.75 4.18 3.71 3irqA1 ILE 172 HB -0.11 -0.02 0.13 -0.04 1.89 1.85 3irqA1 ILE 172 HG12 -0.09 0.33 -0.02 -0.04 1.49 1.66 3irqA1 ILE 172 HG13 -0.13 -0.00 -0.16 -0.04 1.21 0.88 3irqA1 ILE 172 HG23 -0.23 0.01 -0.12 -0.04 0.93 0.55 3irqA1 ILE 172 HD13 -0.11 -0.02 -0.14 -0.04 0.88 0.57 3irqA1 ASN 173 H -0.04 0.63 -0.10 -0.55 8.53 8.47 3irqA1 ASN 173 HA -0.16 0.02 0.41 -0.75 4.76 4.28 3irqA1 ASN 173 HB2 0.07 0.11 0.09 -0.04 2.88 3.10 3irqA1 ASN 173 HB3 0.25 0.02 -0.05 -0.04 2.79 2.98 3irqA1 ASN 173 HD21 0.18 -0.04 -0.00 -0.04 7.03 7.12 3irqA1 ASN 173 HD22 0.12 0.02 -0.03 -0.04 7.74 7.81 3irqA1 ARG 174 H -0.00 0.32 -0.41 -0.55 8.46 7.81 3irqA1 ARG 174 HA 0.05 0.02 0.40 -0.75 4.34 4.07 3irqA1 ARG 174 HB2 -0.00 0.08 0.16 -0.04 1.90 2.10 3irqA1 ARG 174 HB3 -0.02 0.16 0.19 -0.04 1.80 2.09 3irqA1 ARG 174 HG2 -0.00 -0.02 -0.23 -0.04 1.67 1.38 3irqA1 ARG 174 HG3 0.00 -0.02 0.03 -0.04 1.67 1.65 3irqA1 ARG 174 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3irqA1 ARG 174 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.16 3irqA1 VAL 175 H -0.07 0.50 -0.20 -0.55 8.24 7.91 3irqA1 VAL 175 HA -0.04 0.06 0.53 -0.75 4.13 3.92 3irqA1 VAL 175 HB -0.12 0.12 0.01 -0.04 2.12 2.09 3irqA1 VAL 175 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.67 3irqA1 VAL 175 HG23 -0.04 0.05 -0.02 -0.04 0.95 0.89 3irqA1 LEU 176 H -0.26 0.50 -0.16 -0.55 8.37 7.90 3irqA1 LEU 176 HA -0.51 0.07 0.48 -0.75 4.35 3.63 3irqA1 LEU 176 HB2 -0.85 0.01 0.20 -0.04 1.64 0.96 3irqA1 LEU 176 HB3 -2.70 -0.02 -0.09 -0.04 1.64 -1.21 3irqA1 LEU 176 HG -0.57 0.19 -0.09 -0.04 1.64 1.13 3irqA1 LEU 176 HD13 -1.14 -0.04 -0.17 -0.04 0.93 -0.46 3irqA1 LEU 176 HD23 -0.81 0.00 -0.10 -0.04 0.89 -0.07 3irqA1 TYR 177 H -0.01 0.77 0.02 -0.55 8.29 8.51 3irqA1 TYR 177 HA 0.25 0.04 0.40 -0.75 4.56 4.50 3irqA1 TYR 177 HB2 0.03 0.11 0.10 -0.04 3.06 3.26 3irqA1 TYR 177 HB3 0.10 -0.02 0.02 -0.04 2.98 3.04 3irqA1 TYR 177 HD2 0.12 0.21 0.04 -0.04 7.15 7.48 3irqA1 TYR 177 HE2 0.19 -0.04 -0.01 -0.04 6.85 6.95 3irqA1 SER 178 H 0.05 0.30 -0.45 -0.55 8.46 7.81 3irqA1 SER 178 HA 0.07 0.05 0.52 -0.75 4.49 4.38 3irqA1 SER 178 HB2 0.03 0.11 0.15 -0.04 3.95 4.19 3irqA1 SER 178 HB3 -0.00 0.02 0.15 -0.04 3.93 4.05 3irqA1 LEU 179 H -0.03 0.52 -0.22 -0.55 8.37 8.09 3irqA1 LEU 179 HA 0.02 0.03 0.42 -0.75 4.35 4.07 3irqA1 LEU 179 HB2 -0.06 0.17 0.15 -0.04 1.64 1.86 3irqA1 LEU 179 HB3 0.01 -0.08 -0.00 -0.04 1.64 1.52 3irqA1 LEU 179 HG -0.04 0.14 0.09 -0.04 1.64 1.78 3irqA1 LEU 179 HD13 -0.06 -0.02 -0.04 -0.04 0.93 0.76 3irqA1 LEU 179 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 3irqA1 ALA 180 H 0.10 0.29 -0.52 -0.55 8.40 7.72 3irqA1 ALA 180 HA 0.12 0.21 0.63 -0.75 4.34 4.54 3irqA1 ALA 180 HB3 0.23 0.06 0.09 -0.04 1.41 1.74 3irqA1 LYS 181 H 0.09 0.37 -0.16 -0.55 8.42 8.17 3irqA1 LYS 181 HA 0.06 0.02 0.43 -0.75 4.32 4.08 3irqA1 LYS 181 HB2 0.06 0.18 0.21 -0.04 1.87 2.28 3irqA1 LYS 181 HB3 0.04 -0.06 0.14 -0.04 1.79 1.87 3irqA1 LYS 181 HG2 0.06 -0.04 0.08 -0.04 1.46 1.52 3irqA1 LYS 181 HG3 0.10 0.10 0.10 -0.04 1.46 1.72 3irqA1 LYS 181 HD2 0.06 -0.02 0.03 -0.04 1.69 1.72 3irqA1 LYS 181 HD3 0.04 -0.02 0.04 -0.04 1.68 1.70 3irqA1 LYS 181 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 3irqA1 LYS 181 HE3 0.07 -0.00 -0.01 -0.04 2.99 3.00 3irqA1 LYS 182 H 0.05 0.12 -0.91 -0.55 8.42 7.13 3irqA1 LYS 182 HA 0.03 0.18 0.87 -0.75 4.32 4.64 3irqA1 LYS 182 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 3irqA1 LYS 182 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 3irqA1 LYS 182 HG2 0.02 0.02 -0.16 -0.04 1.46 1.31 3irqA1 LYS 182 HG3 0.03 0.26 -0.11 -0.04 1.46 1.60 3irqA1 LYS 182 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 3irqA1 LYS 182 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 3irqA1 LYS 182 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 3irqA1 LYS 182 HE3 0.02 -0.01 -0.13 -0.04 2.99 2.83 3irqA1 GLY 183 H 0.05 0.37 -0.05 -0.55 8.43 8.25 3irqA1 GLY 183 HA2 0.04 0.07 0.36 -0.51 4.01 3.96 3irqA1 GLY 183 HA3 0.03 0.04 0.47 -0.51 4.01 4.04 3irqA1 LYS 184 H 0.04 0.20 -0.15 -0.55 8.42 7.96 3irqA1 LYS 184 HA 0.03 0.12 0.62 -0.75 4.32 4.33 3irqA1 LYS 184 HB2 0.03 -0.01 0.09 -0.04 1.87 1.93 3irqA1 LYS 184 HB3 0.02 -0.05 0.02 -0.04 1.79 1.75 3irqA1 LYS 184 HG2 0.02 0.03 -0.06 -0.04 1.46 1.41 3irqA1 LYS 184 HG3 0.02 0.04 -0.11 -0.04 1.46 1.37 3irqA1 LYS 184 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 3irqA1 LYS 184 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3irqA1 LYS 184 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3irqA1 LYS 184 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3irqA1 LEU 185 H 0.07 0.24 -0.07 -0.55 8.37 8.06 3irqA1 LEU 185 HA 0.10 0.12 1.01 -0.75 4.35 4.81 3irqA1 LEU 185 HB2 0.12 -0.10 -0.25 -0.04 1.64 1.37 3irqA1 LEU 185 HB3 0.31 0.00 -0.13 -0.04 1.64 1.78 3irqA1 LEU 185 HG 0.03 -0.05 -0.24 -0.04 1.64 1.34 3irqA1 LEU 185 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 3irqA1 LEU 185 HD23 0.10 0.07 -0.06 -0.04 0.89 0.96 3irqA1 GLN 186 H 0.11 0.50 0.22 -0.55 8.47 8.75 3irqA1 GLN 186 HA 0.02 0.14 0.91 -0.75 4.36 4.67 3irqA1 GLN 186 HB2 0.02 0.17 -0.14 -0.04 2.15 2.16 3irqA1 GLN 186 HB3 0.01 -0.11 -0.08 -0.04 2.02 1.80 3irqA1 GLN 186 HG2 -0.05 0.01 -0.25 -0.04 2.40 2.06 3irqA1 GLN 186 HG3 -0.03 0.00 0.02 -0.04 2.39 2.35 3irqA1 GLN 186 HE21 -0.02 -0.03 -0.05 -0.04 6.97 6.83 3irqA1 GLN 186 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.54 3irqA1 LYS 187 H -0.14 0.17 0.14 -0.55 8.42 8.04 3irqA1 LYS 187 HA -0.81 0.26 0.89 -0.75 4.32 3.90 3irqA1 LYS 187 HB2 -1.16 -0.01 -0.03 -0.04 1.87 0.62 3irqA1 LYS 187 HB3 -0.36 -0.01 0.09 -0.04 1.79 1.47 3irqA1 LYS 187 HG2 -0.49 -0.02 -0.37 -0.04 1.46 0.53 3irqA1 LYS 187 HG3 -1.36 0.03 -0.06 -0.04 1.46 0.03 3irqA1 GLU 188 H -0.51 0.67 0.30 -0.55 8.60 8.50 3irqA1 GLU 188 HA -0.17 0.11 0.96 -0.75 4.29 4.45 3irqA1 GLU 188 HB2 -0.15 -0.02 0.04 -0.04 2.09 1.93 3irqA1 GLU 188 HB3 -0.10 0.00 0.02 -0.04 1.99 1.87 3irqA1 GLU 188 HG2 -0.11 0.11 -0.44 -0.04 2.34 1.85 3irqA1 GLU 188 HG3 -0.13 0.04 -0.36 -0.04 2.34 1.85 3irqA1 ALA 189 H -0.11 0.11 0.13 -0.55 8.40 7.98 3irqA1 ALA 189 HA -0.11 0.01 0.21 -0.75 4.34 3.70 3irqA1 ALA 189 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 3irqA1 GLY 190 H -0.05 0.16 0.16 -0.55 8.43 8.16 3irqA1 GLY 190 HA2 -0.02 -0.02 0.23 -0.51 4.01 3.69 3irqA1 GLY 190 HA3 -0.04 0.26 0.63 -0.51 4.01 4.35 3irqA1 THR 191 H -0.00 0.23 0.00 -0.55 8.28 7.95 3irqA1 THR 191 HA 0.02 0.09 0.81 -0.75 4.39 4.55 3irqA1 THR 191 HB 0.01 0.01 -0.04 -0.04 4.32 4.27 3irqA1 THR 191 HG23 0.00 -0.00 0.11 -0.04 1.22 1.29 3irqA1 PRO 192 HA 0.05 0.09 0.32 -0.51 4.44 4.39 3irqA1 PRO 192 HB2 0.10 0.10 -0.02 -0.04 2.28 2.41 3irqA1 PRO 192 HB3 0.09 -0.04 0.12 -0.04 2.02 2.15 3irqA1 PRO 192 HG2 0.05 -0.05 0.08 -0.04 2.03 2.06 3irqA1 PRO 192 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 3irqA1 PRO 192 HD2 0.03 0.07 0.12 -0.04 3.68 3.86 3irqA1 PRO 192 HD3 0.01 0.19 0.58 -0.04 3.65 4.39 3irqA1 PRO 193 HA -0.11 0.16 0.36 -0.51 4.44 4.34 3irqA1 PRO 193 HB2 -0.16 -0.05 -0.07 -0.04 2.28 1.96 3irqA1 PRO 193 HB3 -0.28 0.04 0.01 -0.04 2.02 1.75 3irqA1 PRO 193 HG2 0.21 -0.02 0.06 -0.04 2.03 2.24 3irqA1 PRO 193 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 3irqA1 PRO 193 HD2 0.18 -0.03 0.19 -0.04 3.68 3.98 3irqA1 PRO 193 HD3 0.09 0.10 0.22 -0.04 3.65 4.01 3irqA1 LEU 194 H -0.26 0.65 0.25 -0.55 8.37 8.46 3irqA1 LEU 194 HA 0.02 0.22 0.83 -0.75 4.35 4.66 3irqA1 LEU 194 HB2 -0.11 0.02 0.05 -0.04 1.64 1.56 3irqA1 LEU 194 HB3 -0.02 -0.03 -0.08 -0.04 1.64 1.47 3irqA1 LEU 194 HG -0.04 0.06 -0.18 -0.04 1.64 1.44 3irqA1 LEU 194 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 3irqA1 LEU 194 HD23 0.04 0.01 -0.26 -0.04 0.89 0.63 3irqA1 TRP 195 H 0.20 0.49 0.32 -0.55 7.97 8.43 3irqA1 TRP 195 HA -0.04 0.27 1.11 -0.75 4.62 5.21 3irqA1 TRP 195 HB2 -0.04 -0.04 0.05 -0.04 3.23 3.16 3irqA1 TRP 195 HB3 -0.05 0.06 -0.02 -0.04 3.23 3.17 3irqA1 TRP 195 HD1 -0.05 0.09 -0.11 -0.04 7.22 7.11 3irqA1 TRP 195 HE1 -0.09 -0.08 -0.13 -0.04 10.20 9.86 3irqA1 TRP 195 HE3 -0.12 0.09 -0.21 -0.04 7.59 7.31 3irqA1 TRP 195 HZ2 -0.91 -0.04 -0.08 -0.04 7.44 6.37 3irqA1 TRP 195 HZ3 -0.22 0.07 -0.26 -0.04 7.13 6.68 3irqA1 TRP 195 HH2 -1.35 -0.01 -0.18 -0.04 7.19 5.61 3irqA1 LYS 196 H 0.12 0.57 0.30 -0.55 8.42 8.86 3irqA1 LYS 196 HA 0.11 0.21 0.66 -0.75 4.32 4.55 3irqA1 LYS 196 HB2 0.05 0.11 0.13 -0.04 1.87 2.12 3irqA1 LYS 196 HB3 0.05 -0.01 -0.23 -0.04 1.79 1.56 3irqA1 LYS 196 HG2 -0.00 -0.03 -0.16 -0.04 1.46 1.23 3irqA1 LYS 196 HG3 0.03 -0.04 -0.29 -0.04 1.46 1.12 3irqA1 LYS 196 HD2 0.02 0.10 -0.02 -0.04 1.69 1.75 3irqA1 LYS 196 HD3 0.00 0.01 -0.12 -0.04 1.68 1.52 3irqA1 LYS 196 HE2 -0.01 -0.03 -0.12 -0.04 2.99 2.78 3irqA1 LYS 196 HE3 0.01 0.00 -0.11 -0.04 2.99 2.85 3irqA1 ILE 197 H 0.05 0.30 0.10 -0.55 8.25 8.15 3irqA1 ILE 197 HA 0.05 0.10 0.22 -0.75 4.18 3.79 3irqA1 ILE 197 HB 0.03 -0.04 -0.01 -0.04 1.89 1.83 3irqA1 ILE 197 HG12 0.03 0.03 0.13 -0.04 1.49 1.64 3irqA1 ILE 197 HG13 0.03 0.06 0.13 -0.04 1.21 1.40 3irqA1 ILE 197 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 3irqA1 ILE 197 HD13 0.01 -0.02 0.02 -0.04 0.88 0.85