============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 8 1.000 38.360 34.427 52.978 -99.200 -91.000 PHE 27 1.000 25.517 41.271 56.730 -99.200 -91.000 PHE 34 1.000 27.236 44.744 52.665 -99.200 -91.000 HIS 35 0.900 21.973 45.479 58.717 -99.200 -91.000 HIS 57 0.900 41.643 26.040 57.638 -99.200 -91.000 PHE 70 1.000 33.279 28.924 62.618 -99.200 -91.000 PHE 78 1.000 21.592 21.338 67.180 -99.200 -91.000 PHE 82 1.000 16.840 11.216 76.040 -99.200 -91.000 PHE 94 1.000 19.888 29.435 64.159 -99.200 -91.000 HIS 100 0.900 27.410 36.834 71.616 -99.200 -91.000 PHE 106 1.000 30.443 24.714 59.768 -99.200 -91.000 PHE 133 1.000 18.441 33.876 61.001 -99.200 -91.000 PHE 161 1.000 21.768 26.348 55.713 -99.200 -91.000 HIS 182 0.900 45.529 14.530 60.170 -99.200 -91.000 PHE 204 1.000 46.452 9.941 47.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixzA1 THR 148 HA -0.17 0.03 0.14 -0.75 4.39 3.64 1ixzA1 GLU 149 H -0.03 0.17 0.05 -0.55 8.60 8.24 1ixzA1 GLU 149 HA -0.02 0.10 0.70 -0.75 4.29 4.32 1ixzA1 ALA 150 H -0.02 0.15 -0.01 -0.55 8.40 7.98 1ixzA1 ALA 150 HA 0.00 0.08 0.15 -0.75 4.34 3.82 1ixzA1 ALA 150 HB3 -0.03 0.02 -0.19 -0.04 1.41 1.16 1ixzA1 PRO 151 HA -0.03 0.00 0.39 -0.51 4.44 4.29 1ixzA1 PRO 151 HB2 -0.17 0.10 -0.01 -0.04 2.28 2.17 1ixzA1 PRO 151 HB3 -0.14 -0.13 0.12 -0.04 2.02 1.83 1ixzA1 PRO 151 HG2 -0.32 0.04 0.13 -0.04 2.03 1.83 1ixzA1 PRO 151 HG3 -0.02 0.01 0.13 -0.04 2.03 2.11 1ixzA1 PRO 151 HD2 -0.07 0.11 -0.17 -0.04 3.68 3.50 1ixzA1 PRO 151 HD3 0.03 0.18 0.16 -0.04 3.65 3.98 1ixzA1 LYS 152 H -0.04 0.01 0.16 -0.55 8.42 7.99 1ixzA1 LYS 152 HA -0.04 0.26 0.64 -0.75 4.32 4.42 1ixzA1 VAL 153 H -0.07 -0.06 -0.07 -0.55 8.24 7.49 1ixzA1 VAL 153 HA -0.04 0.03 0.40 -0.75 4.13 3.78 1ixzA1 VAL 153 HB -0.18 0.00 -0.11 -0.04 2.12 1.80 1ixzA1 VAL 153 HG13 -0.26 0.00 -0.18 -0.04 0.97 0.48 1ixzA1 VAL 153 HG23 0.01 -0.02 -0.00 -0.04 0.95 0.90 1ixzA1 THR 154 H -0.03 0.10 0.16 -0.55 8.28 7.95 1ixzA1 THR 154 HA -0.10 0.34 0.79 -0.75 4.39 4.66 1ixzA1 THR 154 HB -0.08 -0.05 0.10 -0.04 4.32 4.24 1ixzA1 THR 154 HG23 -0.08 0.10 -0.44 -0.04 1.22 0.77 1ixzA1 PHE 155 H -0.01 0.29 0.12 -0.55 8.34 8.18 1ixzA1 PHE 155 HA -0.07 0.07 0.36 -0.75 4.62 4.22 1ixzA1 PHE 155 HB2 -0.03 0.02 0.11 -0.04 3.15 3.21 1ixzA1 PHE 155 HB3 -0.03 0.03 -0.01 -0.04 3.06 3.02 1ixzA1 PHE 155 HD2 -0.05 -0.04 -0.10 -0.04 7.28 7.04 1ixzA1 PHE 155 HE2 -0.04 0.05 -0.17 -0.04 7.38 7.18 1ixzA1 PHE 155 HZ -0.02 0.01 -0.10 -0.04 7.32 7.16 1ixzA1 LYS 156 H 0.08 0.11 -0.32 -0.55 8.42 7.74 1ixzA1 LYS 156 HA 0.05 0.11 0.37 -0.75 4.32 4.09 1ixzA1 LYS 156 HB2 0.02 0.01 0.07 -0.04 1.87 1.94 1ixzA1 LYS 156 HB3 0.04 0.01 0.05 -0.04 1.79 1.84 1ixzA1 LYS 156 HG2 0.02 -0.10 -0.08 -0.04 1.46 1.26 1ixzA1 LYS 156 HG3 0.02 0.03 -0.27 -0.04 1.46 1.20 1ixzA1 LYS 156 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1ixzA1 LYS 156 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1ixzA1 LYS 156 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1ixzA1 LYS 156 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.88 1ixzA1 ASP 157 H 0.05 0.53 -0.56 -0.55 8.40 7.88 1ixzA1 ASP 157 HA 0.05 0.13 0.68 -0.75 4.63 4.74 1ixzA1 ASP 157 HB2 0.02 0.14 0.08 -0.04 2.71 2.90 1ixzA1 ASP 157 HB3 0.09 -0.05 0.09 -0.04 2.70 2.80 1ixzA1 VAL 158 H 0.04 0.51 -0.28 -0.55 8.24 7.97 1ixzA1 VAL 158 HA 0.13 0.07 0.85 -0.75 4.13 4.44 1ixzA1 VAL 158 HB -0.07 0.09 0.09 -0.04 2.12 2.19 1ixzA1 VAL 158 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.69 1ixzA1 VAL 158 HG23 -0.12 0.02 -0.20 -0.04 0.95 0.61 1ixzA1 ALA 159 H 0.05 0.13 0.04 -0.55 8.40 8.07 1ixzA1 ALA 159 HA 0.00 0.12 0.46 -0.75 4.34 4.17 1ixzA1 ALA 159 HB3 0.01 -0.03 -0.06 -0.04 1.41 1.28 1ixzA1 GLY 160 H -0.01 0.12 0.16 -0.55 8.43 8.15 1ixzA1 GLY 160 HA2 -0.02 -0.00 0.38 -0.51 4.01 3.85 1ixzA1 GLY 160 HA3 -0.01 -0.01 0.51 -0.51 4.01 3.99 1ixzA1 ALA 161 H -0.02 0.15 0.19 -0.55 8.40 8.17 1ixzA1 ALA 161 HA -0.04 -0.03 0.38 -0.75 4.34 3.89 1ixzA1 ALA 161 HB3 -0.08 0.07 -0.04 -0.04 1.41 1.32 1ixzA1 GLU 162 H -0.04 -0.02 -0.48 -0.55 8.60 7.50 1ixzA1 GLU 162 HA -0.09 0.20 0.39 -0.75 4.29 4.04 1ixzA1 GLU 162 HB2 -0.03 0.01 0.03 -0.04 2.09 2.06 1ixzA1 GLU 162 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 1ixzA1 GLU 162 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.15 1ixzA1 GLU 162 HG3 -0.03 0.06 0.05 -0.04 2.34 2.37 1ixzA1 GLU 163 H -0.03 0.03 -0.10 -0.55 8.60 7.95 1ixzA1 GLU 163 HA -0.02 0.13 0.46 -0.75 4.29 4.11 1ixzA1 GLU 163 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 1ixzA1 GLU 163 HB3 -0.01 0.07 0.00 -0.04 1.99 2.02 1ixzA1 GLU 163 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 1ixzA1 GLU 163 HG3 -0.00 0.04 0.04 -0.04 2.34 2.37 1ixzA1 ALA 164 H -0.05 0.00 -0.22 -0.55 8.40 7.59 1ixzA1 ALA 164 HA -0.02 0.06 0.35 -0.75 4.34 3.98 1ixzA1 ALA 164 HB3 -0.05 0.07 0.03 -0.04 1.41 1.43 1ixzA1 LYS 165 H -0.17 0.56 -0.16 -0.55 8.42 8.09 1ixzA1 LYS 165 HA -0.37 0.02 0.30 -0.75 4.32 3.51 1ixzA1 LYS 165 HB2 -0.22 0.10 0.12 -0.04 1.87 1.83 1ixzA1 LYS 165 HB3 -0.40 -0.03 -0.02 -0.04 1.79 1.29 1ixzA1 LYS 165 HG2 -1.37 -0.07 -0.00 -0.04 1.46 -0.02 1ixzA1 LYS 165 HG3 -0.42 0.20 0.07 -0.04 1.46 1.28 1ixzA1 LYS 165 HD2 -0.21 -0.04 -0.05 -0.04 1.69 1.35 1ixzA1 LYS 165 HD3 -0.35 -0.07 -0.02 -0.04 1.68 1.20 1ixzA1 LYS 165 HE2 -0.37 -0.14 0.04 -0.04 2.99 2.47 1ixzA1 LYS 165 HE3 -0.21 0.04 -0.13 -0.04 2.99 2.64 1ixzA1 GLU 166 H -0.05 0.36 -0.31 -0.55 8.60 8.05 1ixzA1 GLU 166 HA 0.03 0.02 0.44 -0.75 4.29 4.03 1ixzA1 GLU 167 H 0.00 0.48 -0.07 -0.55 8.60 8.47 1ixzA1 GLU 167 HA 0.03 0.03 0.44 -0.75 4.29 4.04 1ixzA1 GLU 167 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 1ixzA1 GLU 167 HB3 0.03 -0.02 0.09 -0.04 1.99 2.06 1ixzA1 GLU 167 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 1ixzA1 GLU 167 HG3 0.01 0.16 0.09 -0.04 2.34 2.57 1ixzA1 LEU 168 H 0.05 0.37 -0.49 -0.55 8.37 7.75 1ixzA1 LEU 168 HA 0.08 0.08 0.71 -0.75 4.35 4.46 1ixzA1 LEU 168 HB2 0.14 0.09 0.04 -0.04 1.64 1.87 1ixzA1 LEU 168 HB3 0.23 -0.07 0.03 -0.04 1.64 1.78 1ixzA1 LEU 168 HG 0.05 0.06 -0.16 -0.04 1.64 1.55 1ixzA1 LEU 168 HD13 0.04 -0.03 -0.24 -0.04 0.93 0.66 1ixzA1 LEU 168 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.86 1ixzA1 LYS 169 H 0.10 0.47 -0.20 -0.55 8.42 8.23 1ixzA1 LYS 169 HA 0.15 0.01 0.38 -0.75 4.32 4.10 1ixzA1 GLU 170 H 0.08 0.21 -0.33 -0.55 8.60 8.00 1ixzA1 GLU 170 HA 0.12 0.06 0.35 -0.75 4.29 4.07 1ixzA1 GLU 170 HB2 0.08 0.01 0.06 -0.04 2.09 2.20 1ixzA1 GLU 170 HB3 0.05 0.04 0.03 -0.04 1.99 2.06 1ixzA1 GLU 170 HG2 0.06 0.00 -0.15 -0.04 2.34 2.22 1ixzA1 GLU 170 HG3 0.17 -0.01 0.00 -0.04 2.34 2.46 1ixzA1 ILE 171 H 0.05 0.16 -0.23 -0.55 8.25 7.68 1ixzA1 ILE 171 HA -0.02 0.04 0.37 -0.75 4.18 3.81 1ixzA1 ILE 171 HB 0.07 0.11 0.09 -0.04 1.89 2.12 1ixzA1 ILE 171 HG12 0.04 0.00 0.08 -0.04 1.49 1.57 1ixzA1 ILE 171 HG13 0.06 -0.01 -0.01 -0.04 1.21 1.20 1ixzA1 ILE 171 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 1ixzA1 ILE 171 HD13 -0.03 0.00 -0.04 -0.04 0.88 0.76 1ixzA1 VAL 172 H 0.05 0.53 -0.15 -0.55 8.24 8.12 1ixzA1 VAL 172 HA -0.04 0.07 0.34 -0.75 4.13 3.74 1ixzA1 VAL 172 HB 0.00 0.12 0.15 -0.04 2.12 2.35 1ixzA1 VAL 172 HG13 -0.14 -0.01 -0.23 -0.04 0.97 0.55 1ixzA1 VAL 172 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.80 1ixzA1 GLU 173 H 0.03 0.59 -0.08 -0.55 8.60 8.59 1ixzA1 GLU 173 HA 0.03 0.02 0.34 -0.75 4.29 3.92 1ixzA1 GLU 173 HB2 0.21 0.07 0.06 -0.04 2.09 2.40 1ixzA1 GLU 173 HB3 0.24 -0.05 0.03 -0.04 1.99 2.17 1ixzA1 GLU 173 HG2 0.07 -0.05 0.02 -0.04 2.34 2.33 1ixzA1 GLU 173 HG3 0.07 0.33 0.12 -0.04 2.34 2.82 1ixzA1 PHE 174 H -0.12 0.36 -0.49 -0.55 8.34 7.53 1ixzA1 PHE 174 HA -1.18 0.01 0.38 -0.75 4.62 3.08 1ixzA1 PHE 174 HB2 -1.07 -0.05 0.03 -0.04 3.15 2.02 1ixzA1 PHE 174 HB3 -0.39 0.14 0.15 -0.04 3.06 2.91 1ixzA1 PHE 174 HD2 -0.48 -0.02 -0.11 -0.04 7.28 6.62 1ixzA1 PHE 174 HE2 -0.16 0.01 -0.17 -0.04 7.38 7.02 1ixzA1 PHE 174 HZ 0.02 0.07 -0.14 -0.04 7.32 7.23 1ixzA1 LEU 175 H -0.04 0.57 -0.03 -0.55 8.37 8.32 1ixzA1 LEU 175 HA -0.33 -0.01 0.33 -0.75 4.35 3.58 1ixzA1 LEU 175 HB2 -0.04 0.05 0.13 -0.04 1.64 1.75 1ixzA1 LEU 175 HB3 -0.07 0.07 -0.11 -0.04 1.64 1.49 1ixzA1 LEU 175 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 1ixzA1 LEU 175 HD13 0.13 -0.00 -0.11 -0.04 0.93 0.91 1ixzA1 LEU 175 HD23 0.07 -0.00 -0.19 -0.04 0.89 0.72 1ixzA1 LYS 176 H -0.12 0.41 -0.30 -0.55 8.42 7.86 1ixzA1 LYS 176 HA -0.09 0.20 0.50 -0.75 4.32 4.17 1ixzA1 LYS 176 HB2 -0.04 0.00 0.08 -0.04 1.87 1.88 1ixzA1 LYS 176 HB3 -0.04 -0.10 -0.01 -0.04 1.79 1.59 1ixzA1 LYS 176 HG2 -0.07 0.10 0.06 -0.04 1.46 1.51 1ixzA1 LYS 176 HG3 -0.08 0.05 0.01 -0.04 1.46 1.40 1ixzA1 LYS 176 HD2 -0.03 -0.09 -0.10 -0.04 1.69 1.43 1ixzA1 LYS 176 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.53 1ixzA1 LYS 176 HE2 -0.07 0.08 0.04 -0.04 2.99 3.00 1ixzA1 LYS 176 HE3 -0.10 0.02 -0.08 -0.04 2.99 2.78 1ixzA1 ASN 177 H -0.14 0.38 -0.34 -0.55 8.53 7.88 1ixzA1 ASN 177 HA -0.09 0.15 0.79 -0.75 4.76 4.86 1ixzA1 ASN 177 HB2 0.07 0.06 0.16 -0.04 2.88 3.14 1ixzA1 ASN 177 HB3 0.01 -0.23 0.16 -0.04 2.79 2.69 1ixzA1 ASN 177 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1ixzA1 ASN 177 HD22 -0.01 -0.11 0.04 -0.04 7.74 7.62 1ixzA1 PRO 178 HA -0.86 0.07 0.51 -0.51 4.44 3.65 1ixzA1 PRO 178 HB2 -0.31 -0.02 0.01 -0.04 2.28 1.92 1ixzA1 PRO 178 HB3 -0.86 0.10 0.09 -0.04 2.02 1.31 1ixzA1 PRO 178 HG2 -0.13 -0.15 0.11 -0.04 2.03 1.82 1ixzA1 PRO 178 HG3 -0.18 0.14 0.06 -0.04 2.03 2.00 1ixzA1 PRO 178 HD2 -0.16 0.10 0.06 -0.04 3.68 3.64 1ixzA1 PRO 178 HD3 -0.32 0.43 -0.09 -0.04 3.65 3.63 1ixzA1 SER 179 H -0.10 0.22 -0.10 -0.55 8.46 7.94 1ixzA1 SER 179 HA 0.15 0.08 0.39 -0.75 4.49 4.35 1ixzA1 SER 179 HB2 0.05 -0.01 0.05 -0.04 3.95 4.00 1ixzA1 SER 179 HB3 0.03 0.07 0.11 -0.04 3.93 4.10 1ixzA1 ARG 180 H 0.00 0.22 -0.35 -0.55 8.46 7.79 1ixzA1 ARG 180 HA 0.00 0.02 0.42 -0.75 4.34 4.02 1ixzA1 ARG 180 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 1ixzA1 ARG 180 HB3 0.11 0.30 0.15 -0.04 1.80 2.32 1ixzA1 ARG 180 HG2 -0.16 0.04 -0.10 -0.04 1.67 1.41 1ixzA1 ARG 180 HG3 -0.13 -0.05 -0.18 -0.04 1.67 1.27 1ixzA1 ARG 180 HD2 -0.07 -0.03 -0.02 -0.04 3.22 3.06 1ixzA1 ARG 180 HD3 -0.03 -0.03 0.01 -0.04 3.22 3.14 1ixzA1 PHE 181 H 0.30 0.41 -0.08 -0.55 8.34 8.42 1ixzA1 PHE 181 HA 0.04 -0.02 0.41 -0.75 4.62 4.29 1ixzA1 PHE 181 HB2 0.08 0.17 0.11 -0.04 3.15 3.47 1ixzA1 PHE 181 HB3 0.16 -0.01 -0.09 -0.04 3.06 3.09 1ixzA1 PHE 181 HD2 0.03 0.08 -0.02 -0.04 7.28 7.34 1ixzA1 PHE 181 HE2 0.04 0.03 -0.16 -0.04 7.38 7.25 1ixzA1 PHE 181 HZ 0.06 -0.05 -0.12 -0.04 7.32 7.16 1ixzA1 HIS 182 H -0.01 0.42 -0.30 -0.55 8.41 7.98 1ixzA1 HIS 182 HA 0.13 0.12 0.48 -0.75 4.63 4.61 1ixzA1 HIS 182 HB2 0.07 0.04 0.19 -0.04 3.26 3.52 1ixzA1 HIS 182 HB3 0.07 -0.07 0.02 -0.04 3.20 3.17 1ixzA1 HIS 182 HD2 0.03 -0.14 -0.18 -0.04 6.97 6.64 1ixzA1 HIS 182 HE1 0.31 0.06 -0.20 -0.04 7.75 7.87 1ixzA1 GLU 183 H 0.13 0.71 0.08 -0.55 8.60 8.97 1ixzA1 GLU 183 HA 0.07 0.01 0.43 -0.75 4.29 4.04 1ixzA1 MET 184 H 0.02 0.47 -0.32 -0.55 8.47 8.10 1ixzA1 MET 184 HA -0.02 0.02 0.48 -0.75 4.52 4.25 1ixzA1 MET 184 HB2 -0.10 0.03 0.10 -0.04 2.15 2.14 1ixzA1 MET 184 HB3 -0.09 -0.08 0.07 -0.04 2.03 1.89 1ixzA1 MET 184 HG2 -0.08 0.15 0.06 -0.04 2.63 2.72 1ixzA1 MET 184 HG3 -0.19 -0.09 -0.04 -0.04 2.56 2.20 1ixzA1 MET 184 HE3 -0.02 -0.01 -0.12 -0.04 2.10 1.91 1ixzA1 GLY 185 H 0.07 0.41 -0.62 -0.55 8.43 7.74 1ixzA1 GLY 185 HA2 0.07 0.06 0.34 -0.51 4.01 3.97 1ixzA1 GLY 185 HA3 0.04 -0.05 0.40 -0.51 4.01 3.88 1ixzA1 ALA 186 H 0.07 0.29 -0.19 -0.55 8.40 8.03 1ixzA1 ALA 186 HA 0.05 0.05 0.46 -0.75 4.34 4.15 1ixzA1 ALA 186 HB3 0.08 -0.03 0.03 -0.04 1.41 1.45 1ixzA1 ARG 187 H 0.09 0.13 0.08 -0.55 8.46 8.21 1ixzA1 ARG 187 HA 0.04 0.18 0.78 -0.75 4.34 4.59 1ixzA1 ARG 187 HB2 0.04 0.06 -0.24 -0.04 1.90 1.72 1ixzA1 ARG 187 HB3 0.02 -0.08 0.07 -0.04 1.80 1.76 1ixzA1 ARG 187 HG2 -0.01 0.05 -0.16 -0.04 1.67 1.51 1ixzA1 ARG 187 HG3 0.01 0.07 0.05 -0.04 1.67 1.77 1ixzA1 ARG 187 HD2 0.02 0.00 -0.04 -0.04 3.22 3.16 1ixzA1 ARG 187 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.07 1ixzA1 ILE 188 H -0.14 0.26 0.08 -0.55 8.25 7.91 1ixzA1 ILE 188 HA -0.08 0.14 0.79 -0.75 4.18 4.28 1ixzA1 ILE 188 HB -0.71 0.08 -0.00 -0.04 1.89 1.23 1ixzA1 ILE 188 HG12 -0.12 -0.04 -0.22 -0.04 1.49 1.07 1ixzA1 ILE 188 HG13 -0.57 0.04 -0.10 -0.04 1.21 0.54 1ixzA1 ILE 188 HG23 -0.31 -0.05 -0.09 -0.04 0.93 0.43 1ixzA1 ILE 188 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 1ixzA1 PRO 189 HA -0.04 0.07 0.40 -0.51 4.44 4.37 1ixzA1 PRO 189 HB2 -0.03 -0.10 0.08 -0.04 2.28 2.19 1ixzA1 PRO 189 HB3 -0.01 0.09 0.04 -0.04 2.02 2.10 1ixzA1 PRO 189 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1ixzA1 PRO 189 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1ixzA1 PRO 189 HD2 -0.08 0.05 0.16 -0.04 3.68 3.77 1ixzA1 PRO 189 HD3 -0.04 0.19 0.21 -0.04 3.65 3.97 1ixzA1 LYS 190 H -0.12 0.03 -0.08 -0.55 8.42 7.70 1ixzA1 LYS 190 HA -0.11 0.03 0.43 -0.75 4.32 3.92 1ixzA1 GLY 191 H -0.04 0.01 -0.47 -0.55 8.43 7.38 1ixzA1 GLY 191 HA2 -0.15 0.22 0.83 -0.51 4.01 4.39 1ixzA1 GLY 191 HA3 -0.28 0.37 0.27 -0.51 4.01 3.86 1ixzA1 VAL 192 H 0.23 0.82 0.32 -0.55 8.24 9.05 1ixzA1 VAL 192 HA 0.18 0.32 1.13 -0.75 4.13 5.00 1ixzA1 VAL 192 HB 0.17 -0.04 0.06 -0.04 2.12 2.26 1ixzA1 VAL 192 HG13 0.12 -0.02 -0.25 -0.04 0.97 0.78 1ixzA1 VAL 192 HG23 0.07 -0.01 -0.22 -0.04 0.95 0.75 1ixzA1 LEU 193 H 0.17 0.85 0.34 -0.55 8.37 9.19 1ixzA1 LEU 193 HA 0.08 0.12 0.93 -0.75 4.35 4.72 1ixzA1 LEU 193 HB2 0.05 0.06 -0.08 -0.04 1.64 1.63 1ixzA1 LEU 193 HB3 0.07 0.02 0.07 -0.04 1.64 1.76 1ixzA1 LEU 193 HG -0.01 -0.02 -0.41 -0.04 1.64 1.16 1ixzA1 LEU 193 HD13 -0.22 -0.00 -0.31 -0.04 0.93 0.36 1ixzA1 LEU 193 HD23 -0.05 -0.00 -0.18 -0.04 0.89 0.62 1ixzA1 LEU 194 H 0.10 0.63 0.40 -0.55 8.37 8.95 1ixzA1 LEU 194 HA 0.07 0.22 0.85 -0.75 4.35 4.74 1ixzA1 LEU 194 HB2 0.14 -0.11 0.24 -0.04 1.64 1.86 1ixzA1 LEU 194 HB3 0.08 -0.02 0.02 -0.04 1.64 1.68 1ixzA1 LEU 194 HG 0.17 0.08 -0.02 -0.04 1.64 1.83 1ixzA1 LEU 194 HD13 0.10 -0.04 -0.05 -0.04 0.93 0.90 1ixzA1 LEU 194 HD23 0.08 0.02 -0.12 -0.04 0.89 0.82 1ixzA1 VAL 195 H 0.04 0.74 0.29 -0.55 8.24 8.76 1ixzA1 VAL 195 HA 0.02 0.44 1.17 -0.75 4.13 5.01 1ixzA1 VAL 195 HB 0.02 -0.07 -0.02 -0.04 2.12 2.01 1ixzA1 VAL 195 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.76 1ixzA1 VAL 195 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 1ixzA1 GLY 196 H 0.02 0.60 0.48 -0.55 8.43 8.98 1ixzA1 GLY 196 HA2 0.01 0.02 0.48 -0.51 4.01 4.02 1ixzA1 GLY 196 HA3 0.02 0.25 0.58 -0.51 4.01 4.36 1ixzA1 PRO 197 HA 0.01 0.04 0.46 -0.51 4.44 4.44 1ixzA1 PRO 197 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 1ixzA1 PRO 197 HB3 -0.00 0.04 0.15 -0.04 2.02 2.17 1ixzA1 PRO 197 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 1ixzA1 PRO 197 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 1ixzA1 PRO 197 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 1ixzA1 PRO 197 HD3 0.01 0.13 0.29 -0.04 3.65 4.04 1ixzA1 PRO 198 HA 0.03 -0.03 0.50 -0.51 4.44 4.43 1ixzA1 PRO 198 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 1ixzA1 PRO 198 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 1ixzA1 PRO 198 HG2 -0.00 0.09 0.10 -0.04 2.03 2.18 1ixzA1 PRO 198 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1ixzA1 PRO 198 HD2 -0.00 0.14 0.22 -0.04 3.68 4.00 1ixzA1 PRO 198 HD3 0.00 0.12 0.24 -0.04 3.65 3.98 1ixzA1 GLY 199 H 0.03 0.09 0.21 -0.55 8.43 8.22 1ixzA1 GLY 199 HA2 0.04 0.04 0.39 -0.51 4.01 3.97 1ixzA1 GLY 199 HA3 0.03 -0.01 0.53 -0.51 4.01 4.05 1ixzA1 VAL 200 H 0.03 -0.01 0.01 -0.55 8.24 7.72 1ixzA1 VAL 200 HA 0.03 0.22 0.82 -0.75 4.13 4.45 1ixzA1 VAL 200 HB 0.03 0.11 -0.09 -0.04 2.12 2.13 1ixzA1 VAL 200 HG13 0.02 0.08 -0.21 -0.04 0.97 0.83 1ixzA1 VAL 200 HG23 0.02 -0.00 -0.28 -0.04 0.95 0.65 1ixzA1 GLY 201 H 0.04 -0.09 0.03 -0.55 8.43 7.85 1ixzA1 GLY 201 HA2 0.05 -0.02 0.27 -0.51 4.01 3.80 1ixzA1 GLY 201 HA3 0.06 0.29 0.58 -0.51 4.01 4.43 1ixzA1 LYS 202 H 0.05 0.02 -0.07 -0.55 8.42 7.86 1ixzA1 LYS 202 HA 0.04 0.19 0.31 -0.75 4.32 4.11 1ixzA1 LYS 202 HB2 0.10 -0.13 0.07 -0.04 1.87 1.87 1ixzA1 LYS 202 HB3 0.12 0.09 -0.04 -0.04 1.79 1.91 1ixzA1 LYS 202 HG2 0.05 0.09 -0.17 -0.04 1.46 1.39 1ixzA1 LYS 202 HG3 0.05 -0.08 -0.12 -0.04 1.46 1.26 1ixzA1 LYS 202 HD2 0.07 0.08 -0.19 -0.04 1.69 1.60 1ixzA1 LYS 202 HD3 0.04 0.09 -0.28 -0.04 1.68 1.49 1ixzA1 LYS 202 HE2 0.09 -0.16 -0.08 -0.04 2.99 2.79 1ixzA1 LYS 202 HE3 0.05 0.04 -0.15 -0.04 2.99 2.88 1ixzA1 THR 203 H 0.06 0.02 -0.07 -0.55 8.28 7.75 1ixzA1 THR 203 HA -0.36 0.14 0.33 -0.75 4.39 3.74 1ixzA1 THR 203 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 1ixzA1 THR 203 HG23 -0.05 0.04 -0.15 -0.04 1.22 1.02 1ixzA1 HIS 204 H 0.08 -0.03 -0.36 -0.55 8.41 7.55 1ixzA1 HIS 204 HA -0.12 0.09 0.34 -0.75 4.63 4.18 1ixzA1 HIS 204 HB2 -0.04 -0.06 0.04 -0.04 3.26 3.16 1ixzA1 HIS 204 HB3 -0.04 0.11 0.05 -0.04 3.20 3.28 1ixzA1 HIS 204 HD2 -0.07 -0.02 -0.01 -0.04 6.97 6.83 1ixzA1 HIS 204 HE1 -0.02 0.31 -0.12 -0.04 7.75 7.87 1ixzA1 LEU 205 H -0.01 0.49 -0.23 -0.55 8.37 8.07 1ixzA1 LEU 205 HA -0.15 0.05 0.33 -0.75 4.35 3.83 1ixzA1 LEU 205 HB2 -0.03 0.02 0.03 -0.04 1.64 1.62 1ixzA1 LEU 205 HB3 -0.02 0.10 0.10 -0.04 1.64 1.78 1ixzA1 LEU 205 HG -0.01 0.02 -0.34 -0.04 1.64 1.28 1ixzA1 LEU 205 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 1ixzA1 LEU 205 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 1ixzA1 ALA 206 H -0.13 0.44 -0.18 -0.55 8.40 7.98 1ixzA1 ALA 206 HA 0.02 0.06 0.32 -0.75 4.34 3.98 1ixzA1 ALA 206 HB3 -0.13 0.03 0.02 -0.04 1.41 1.28 1ixzA1 ARG 207 H -0.43 0.42 -0.31 -0.55 8.46 7.59 1ixzA1 ARG 207 HA -1.91 0.07 0.41 -0.75 4.34 2.15 1ixzA1 ARG 207 HB2 -0.73 -0.02 0.07 -0.04 1.90 1.18 1ixzA1 ARG 207 HB3 -0.42 0.12 0.11 -0.04 1.80 1.57 1ixzA1 ARG 207 HG2 -0.37 -0.01 -0.16 -0.04 1.67 1.09 1ixzA1 ARG 207 HG3 -0.67 0.05 0.07 -0.04 1.67 1.07 1ixzA1 ARG 207 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.03 1ixzA1 ARG 207 HD3 -0.11 -0.05 0.02 -0.04 3.22 3.04 1ixzA1 ALA 208 H -0.31 0.39 -0.34 -0.55 8.40 7.59 1ixzA1 ALA 208 HA -0.19 0.18 0.10 -0.75 4.34 3.67 1ixzA1 ALA 208 HB3 -0.05 -0.01 -0.20 -0.04 1.41 1.11 1ixzA1 VAL 209 H -0.07 0.37 -0.48 -0.55 8.24 7.51 1ixzA1 VAL 209 HA -0.14 -0.02 0.40 -0.75 4.13 3.61 1ixzA1 VAL 209 HB 0.04 0.20 0.08 -0.04 2.12 2.40 1ixzA1 VAL 209 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 1ixzA1 VAL 209 HG23 0.21 0.04 -0.05 -0.04 0.95 1.11 1ixzA1 ALA 210 H -0.15 0.31 -0.17 -0.55 8.40 7.84 1ixzA1 ALA 210 HA -0.02 0.07 0.35 -0.75 4.34 3.99 1ixzA1 ALA 210 HB3 0.02 0.09 0.02 -0.04 1.41 1.50 1ixzA1 GLY 211 H -0.19 0.41 -0.17 -0.55 8.43 7.93 1ixzA1 GLY 211 HA2 -0.10 0.13 0.36 -0.51 4.01 3.88 1ixzA1 GLY 211 HA3 -0.14 0.39 0.24 -0.51 4.01 3.99 1ixzA1 GLU 212 H -0.25 0.62 -0.11 -0.55 8.60 8.31 1ixzA1 GLU 212 HA -0.21 -0.05 0.44 -0.75 4.29 3.72 1ixzA1 GLU 212 HB2 -0.70 -0.21 0.20 -0.04 2.09 1.35 1ixzA1 GLU 212 HB3 -0.62 0.15 0.15 -0.04 1.99 1.62 1ixzA1 GLU 212 HG2 -0.97 -0.03 -0.02 -0.04 2.34 1.28 1ixzA1 GLU 212 HG3 -0.35 0.10 -0.09 -0.04 2.34 1.96 1ixzA1 ALA 213 H -0.17 0.37 -0.40 -0.55 8.40 7.66 1ixzA1 ALA 213 HA -0.11 0.06 0.62 -0.75 4.34 4.16 1ixzA1 ALA 213 HB3 -0.09 -0.03 -0.01 -0.04 1.41 1.25 1ixzA1 ARG 214 H -0.10 0.19 -0.62 -0.55 8.46 7.38 1ixzA1 ARG 214 HA -0.06 0.00 0.34 -0.75 4.34 3.87 1ixzA1 ARG 214 HB2 -0.05 0.13 -0.03 -0.04 1.90 1.91 1ixzA1 ARG 214 HB3 -0.04 -0.10 0.18 -0.04 1.80 1.80 1ixzA1 ARG 214 HG2 -0.06 0.09 0.03 -0.04 1.67 1.69 1ixzA1 ARG 214 HG3 -0.07 0.03 -0.23 -0.04 1.67 1.36 1ixzA1 ARG 214 HD2 -0.04 -0.05 0.02 -0.04 3.22 3.11 1ixzA1 ARG 214 HD3 -0.04 -0.08 -0.01 -0.04 3.22 3.04 1ixzA1 VAL 215 H -0.04 0.58 0.06 -0.55 8.24 8.29 1ixzA1 VAL 215 HA -0.02 0.22 0.84 -0.75 4.13 4.42 1ixzA1 VAL 215 HB -0.04 0.01 -0.33 -0.04 2.12 1.73 1ixzA1 VAL 215 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.74 1ixzA1 VAL 215 HG23 -0.02 0.04 -0.01 -0.04 0.95 0.92 1ixzA1 PRO 216 HA 0.02 0.02 0.21 -0.51 4.44 4.18 1ixzA1 PRO 216 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1ixzA1 PRO 216 HB3 -0.08 -0.01 -0.04 -0.04 2.02 1.85 1ixzA1 PRO 216 HG2 -0.04 0.07 0.06 -0.04 2.03 2.08 1ixzA1 PRO 216 HG3 -0.05 0.13 -0.06 -0.04 2.03 2.01 1ixzA1 PRO 216 HD2 0.01 0.45 0.35 -0.04 3.68 4.45 1ixzA1 PRO 216 HD3 -0.01 0.16 0.22 -0.04 3.65 3.99 1ixzA1 PHE 217 H 0.13 0.22 0.06 -0.55 8.34 8.20 1ixzA1 PHE 217 HA 0.01 0.18 0.89 -0.75 4.62 4.95 1ixzA1 PHE 217 HB2 -0.03 0.08 0.07 -0.04 3.15 3.23 1ixzA1 PHE 217 HB3 -0.02 -0.03 0.24 -0.04 3.06 3.20 1ixzA1 PHE 217 HD2 -0.01 0.06 -0.01 -0.04 7.28 7.28 1ixzA1 PHE 217 HE2 -0.08 -0.04 -0.20 -0.04 7.38 7.02 1ixzA1 PHE 217 HZ -0.63 -0.10 -0.14 -0.04 7.32 6.41 1ixzA1 ILE 218 H -0.10 0.79 0.23 -0.55 8.25 8.62 1ixzA1 ILE 218 HA -0.11 0.08 0.82 -0.75 4.18 4.23 1ixzA1 ILE 218 HB -0.08 0.01 0.16 -0.04 1.89 1.95 1ixzA1 ILE 218 HG12 -0.05 0.01 -0.10 -0.04 1.49 1.31 1ixzA1 ILE 218 HG13 -0.03 -0.04 -0.19 -0.04 1.21 0.91 1ixzA1 ILE 218 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.70 1ixzA1 ILE 218 HD13 0.05 0.02 -0.11 -0.04 0.88 0.80 1ixzA1 THR 219 H -0.14 0.19 0.23 -0.55 8.28 8.01 1ixzA1 THR 219 HA -0.16 0.27 1.07 -0.75 4.39 4.81 1ixzA1 THR 219 HB 0.01 -0.09 0.10 -0.04 4.32 4.30 1ixzA1 THR 219 HG23 -0.31 0.03 -0.11 -0.04 1.22 0.80 1ixzA1 ALA 220 H -0.08 0.49 0.44 -0.55 8.40 8.70 1ixzA1 ALA 220 HA -0.17 0.09 0.56 -0.75 4.34 4.06 1ixzA1 ALA 220 HB3 -0.13 0.04 -0.07 -0.04 1.41 1.21 1ixzA1 SER 221 H -0.49 0.24 0.17 -0.55 8.46 7.83 1ixzA1 SER 221 HA -0.17 0.21 1.21 -0.75 4.49 4.98 1ixzA1 SER 221 HB2 -0.12 0.12 -0.03 -0.04 3.95 3.88 1ixzA1 SER 221 HB3 -0.22 0.01 0.14 -0.04 3.93 3.82 1ixzA1 GLY 222 H -0.10 0.99 0.22 -0.55 8.43 8.99 1ixzA1 GLY 222 HA2 0.23 0.09 0.41 -0.51 4.01 4.23 1ixzA1 GLY 222 HA3 0.04 0.14 0.26 -0.51 4.01 3.94 1ixzA1 SER 223 H -0.07 0.05 -0.18 -0.55 8.46 7.71 1ixzA1 SER 223 HA -0.01 0.12 0.37 -0.75 4.49 4.22 1ixzA1 SER 223 HB2 -0.03 -0.04 0.09 -0.04 3.95 3.93 1ixzA1 SER 223 HB3 -0.06 -0.04 0.03 -0.04 3.93 3.82 1ixzA1 ASP 224 H -0.15 0.02 -0.22 -0.55 8.40 7.51 1ixzA1 ASP 224 HA -0.07 0.10 0.38 -0.75 4.63 4.29 1ixzA1 ASP 224 HB2 -0.32 0.03 0.13 -0.04 2.71 2.51 1ixzA1 ASP 224 HB3 -0.15 0.06 -0.03 -0.04 2.70 2.54 1ixzA1 PHE 225 H -0.20 0.40 -0.19 -0.55 8.34 7.80 1ixzA1 PHE 225 HA -0.01 0.01 0.37 -0.75 4.62 4.24 1ixzA1 PHE 225 HB2 -0.01 0.12 0.12 -0.04 3.15 3.34 1ixzA1 PHE 225 HB3 0.00 -0.05 -0.06 -0.04 3.06 2.92 1ixzA1 PHE 225 HD2 0.00 -0.06 -0.02 -0.04 7.28 7.16 1ixzA1 PHE 225 HE2 -0.00 0.00 -0.16 -0.04 7.38 7.18 1ixzA1 PHE 225 HZ -0.02 0.08 -0.14 -0.04 7.32 7.20 1ixzA1 VAL 226 H 0.12 0.42 -0.27 -0.55 8.24 7.95 1ixzA1 VAL 226 HA 0.06 0.01 0.34 -0.75 4.13 3.78 1ixzA1 VAL 226 HB 0.03 0.07 0.02 -0.04 2.12 2.20 1ixzA1 VAL 226 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.89 1ixzA1 VAL 226 HG23 0.07 0.08 -0.12 -0.04 0.95 0.93 1ixzA1 GLU 227 H 0.01 0.26 -0.44 -0.55 8.60 7.88 1ixzA1 GLU 227 HA -0.03 0.05 0.58 -0.75 4.29 4.13 1ixzA1 GLU 227 HB2 -0.05 0.08 0.13 -0.04 2.09 2.21 1ixzA1 GLU 227 HB3 -0.07 -0.07 0.05 -0.04 1.99 1.86 1ixzA1 GLU 227 HG2 -0.03 -0.04 -0.00 -0.04 2.34 2.23 1ixzA1 GLU 227 HG3 -0.02 0.28 0.03 -0.04 2.34 2.58 1ixzA1 MET 228 H 0.01 0.25 -0.28 -0.55 8.47 7.90 1ixzA1 MET 228 HA -0.19 0.03 0.45 -0.75 4.52 4.05 1ixzA1 MET 228 HB2 0.06 0.06 0.05 -0.04 2.15 2.29 1ixzA1 MET 228 HB3 0.03 -0.13 0.08 -0.04 2.03 1.97 1ixzA1 MET 228 HG2 -0.01 -0.04 -0.02 -0.04 2.63 2.51 1ixzA1 MET 228 HG3 0.03 0.39 0.07 -0.04 2.56 3.01 1ixzA1 MET 228 HE3 0.04 -0.03 -0.17 -0.04 2.10 1.91 1ixzA1 PHE 229 H -0.13 0.06 0.14 -0.55 8.34 7.86 1ixzA1 PHE 229 HA 0.02 0.10 0.42 -0.75 4.62 4.41 1ixzA1 PHE 229 HB2 0.02 -0.05 0.09 -0.04 3.15 3.17 1ixzA1 PHE 229 HB3 0.01 0.06 0.10 -0.04 3.06 3.18 1ixzA1 PHE 229 HD2 0.01 -0.02 0.07 -0.04 7.28 7.30 1ixzA1 PHE 229 HE2 0.01 0.01 0.02 -0.04 7.38 7.38 1ixzA1 PHE 229 HZ 0.01 0.01 0.02 -0.04 7.32 7.32 1ixzA1 VAL 230 H 0.19 0.13 0.18 -0.55 8.24 8.18 1ixzA1 VAL 230 HA 0.07 0.03 0.41 -0.75 4.13 3.88 1ixzA1 VAL 230 HB 0.06 0.04 0.13 -0.04 2.12 2.30 1ixzA1 VAL 230 HG13 0.03 0.02 -0.13 -0.04 0.97 0.84 1ixzA1 VAL 230 HG23 0.06 -0.01 0.10 -0.04 0.95 1.07 1ixzA1 GLY 231 H 0.04 0.12 0.15 -0.55 8.43 8.19 1ixzA1 GLY 231 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1ixzA1 GLY 231 HA3 0.03 0.24 0.63 -0.51 4.01 4.40 1ixzA1 VAL 232 H 0.10 0.56 -0.59 -0.55 8.24 7.75 1ixzA1 VAL 232 HA 0.06 0.10 0.47 -0.75 4.13 4.00 1ixzA1 VAL 232 HB 0.12 0.09 0.06 -0.04 2.12 2.35 1ixzA1 VAL 232 HG13 0.09 0.00 -0.06 -0.04 0.97 0.96 1ixzA1 VAL 232 HG23 0.18 0.02 -0.04 -0.04 0.95 1.07 1ixzA1 GLY 233 H 0.06 0.30 -0.07 -0.55 8.43 8.18 1ixzA1 GLY 233 HA2 0.16 0.04 0.44 -0.51 4.01 4.14 1ixzA1 GLY 233 HA3 0.06 0.23 0.28 -0.51 4.01 4.06 1ixzA1 ALA 234 H -0.03 0.02 -0.40 -0.55 8.40 7.45 1ixzA1 ALA 234 HA -0.14 0.10 0.40 -0.75 4.34 3.94 1ixzA1 ALA 234 HB3 -0.04 0.05 -0.03 -0.04 1.41 1.34 1ixzA1 ALA 235 H -0.01 0.49 -0.18 -0.55 8.40 8.14 1ixzA1 ALA 235 HA -0.01 0.03 0.40 -0.75 4.34 4.01 1ixzA1 ALA 235 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 1ixzA1 ARG 236 H -0.00 0.52 -0.28 -0.55 8.46 8.14 1ixzA1 ARG 236 HA 0.08 0.03 0.49 -0.75 4.34 4.19 1ixzA1 ARG 236 HB2 0.18 0.09 0.19 -0.04 1.90 2.32 1ixzA1 ARG 236 HB3 0.52 -0.06 -0.00 -0.04 1.80 2.21 1ixzA1 ARG 236 HG2 0.10 0.07 0.01 -0.04 1.67 1.82 1ixzA1 ARG 236 HG3 0.18 -0.06 -0.04 -0.04 1.67 1.70 1ixzA1 ARG 236 HD2 0.14 -0.02 -0.00 -0.04 3.22 3.30 1ixzA1 ARG 236 HD3 0.10 -0.00 0.02 -0.04 3.22 3.31 1ixzA1 VAL 237 H -0.34 0.58 -0.07 -0.55 8.24 7.86 1ixzA1 VAL 237 HA -0.28 -0.03 0.39 -0.75 4.13 3.45 1ixzA1 VAL 237 HB -0.20 0.15 0.17 -0.04 2.12 2.19 1ixzA1 VAL 237 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.78 1ixzA1 VAL 237 HG23 -0.83 0.07 0.04 -0.04 0.95 0.19 1ixzA1 ARG 238 H -0.04 0.51 -0.29 -0.55 8.46 8.09 1ixzA1 ARG 238 HA 0.07 0.03 0.34 -0.75 4.34 4.03 1ixzA1 ARG 238 HB2 -0.01 0.06 0.11 -0.04 1.90 2.02 1ixzA1 ARG 238 HB3 0.02 0.14 0.11 -0.04 1.80 2.03 1ixzA1 ARG 238 HG2 0.02 -0.01 -0.07 -0.04 1.67 1.58 1ixzA1 ARG 238 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 1ixzA1 ARG 238 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 1ixzA1 ARG 238 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 1ixzA1 ASP 239 H 0.04 0.45 -0.13 -0.55 8.40 8.21 1ixzA1 ASP 239 HA 0.05 0.01 0.38 -0.75 4.63 4.31 1ixzA1 ASP 239 HB2 0.07 0.08 0.20 -0.04 2.71 3.01 1ixzA1 ASP 239 HB3 0.05 -0.04 -0.01 -0.04 2.70 2.66 1ixzA1 LEU 240 H 0.06 0.61 -0.19 -0.55 8.37 8.31 1ixzA1 LEU 240 HA -0.02 -0.00 0.37 -0.75 4.35 3.95 1ixzA1 LEU 240 HB2 0.09 -0.03 0.08 -0.04 1.64 1.74 1ixzA1 LEU 240 HB3 -0.07 0.20 0.18 -0.04 1.64 1.91 1ixzA1 LEU 240 HG -0.65 0.03 -0.30 -0.04 1.64 0.67 1ixzA1 LEU 240 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.67 1ixzA1 LEU 240 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.63 1ixzA1 PHE 241 H 0.16 0.48 -0.07 -0.55 8.34 8.36 1ixzA1 PHE 241 HA 0.11 0.03 0.40 -0.75 4.62 4.40 1ixzA1 PHE 241 HB2 0.03 0.07 0.06 -0.04 3.15 3.27 1ixzA1 PHE 241 HB3 0.13 0.03 -0.00 -0.04 3.06 3.18 1ixzA1 PHE 241 HD2 0.20 0.15 -0.02 -0.04 7.28 7.56 1ixzA1 PHE 241 HE2 0.17 -0.03 -0.07 -0.04 7.38 7.41 1ixzA1 PHE 241 HZ 0.10 -0.05 -0.08 -0.04 7.32 7.25 1ixzA1 GLU 242 H 0.12 0.41 -0.33 -0.55 8.60 8.26 1ixzA1 GLU 242 HA 0.09 0.04 0.43 -0.75 4.29 4.11 1ixzA1 GLU 242 HB2 0.07 0.05 0.08 -0.04 2.09 2.24 1ixzA1 GLU 242 HB3 0.05 0.07 0.11 -0.04 1.99 2.18 1ixzA1 GLU 242 HG2 0.03 0.00 -0.14 -0.04 2.34 2.19 1ixzA1 GLU 242 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1ixzA1 THR 243 H 0.05 0.54 -0.14 -0.55 8.28 8.18 1ixzA1 THR 243 HA 0.02 0.02 0.44 -0.75 4.39 4.12 1ixzA1 THR 243 HB 0.04 0.14 0.16 -0.04 4.32 4.62 1ixzA1 THR 243 HG23 0.12 -0.02 -0.12 -0.04 1.22 1.17 1ixzA1 ALA 244 H 0.04 0.50 -0.11 -0.55 8.40 8.28 1ixzA1 ALA 244 HA 0.13 0.05 0.30 -0.75 4.34 4.07 1ixzA1 ALA 244 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1ixzA1 LYS 245 H 0.08 0.41 -0.43 -0.55 8.42 7.93 1ixzA1 LYS 245 HA 0.05 0.02 0.28 -0.75 4.32 3.91 1ixzA1 LYS 245 HB2 0.06 0.15 0.08 -0.04 1.87 2.12 1ixzA1 LYS 245 HB3 0.04 -0.08 0.05 -0.04 1.79 1.76 1ixzA1 LYS 245 HG2 0.12 -0.08 -0.01 -0.04 1.46 1.45 1ixzA1 LYS 245 HG3 0.20 0.17 0.04 -0.04 1.46 1.83 1ixzA1 LYS 245 HD2 0.12 -0.01 -0.03 -0.04 1.69 1.73 1ixzA1 LYS 245 HD3 0.10 -0.07 -0.00 -0.04 1.68 1.67 1ixzA1 LYS 245 HE2 0.29 -0.03 -0.04 -0.04 2.99 3.17 1ixzA1 LYS 245 HE3 0.34 0.01 -0.08 -0.04 2.99 3.22 1ixzA1 ARG 246 H -0.11 0.40 -0.64 -0.55 8.46 7.55 1ixzA1 ARG 246 HA -0.14 0.05 0.63 -0.75 4.34 4.13 1ixzA1 ARG 246 HB2 -0.47 0.17 0.09 -0.04 1.90 1.65 1ixzA1 ARG 246 HB3 -0.30 -0.09 0.18 -0.04 1.80 1.55 1ixzA1 ARG 246 HG2 -0.08 -0.05 -0.02 -0.04 1.67 1.47 1ixzA1 ARG 246 HG3 -0.08 0.23 0.05 -0.04 1.67 1.83 1ixzA1 ARG 246 HD2 -0.08 -0.05 0.03 -0.04 3.22 3.08 1ixzA1 ARG 246 HD3 -0.04 -0.06 -0.01 -0.04 3.22 3.07 1ixzA1 HIS 247 H -0.04 0.40 -0.62 -0.55 8.41 7.60 1ixzA1 HIS 247 HA 0.01 0.12 0.74 -0.75 4.63 4.74 1ixzA1 HIS 247 HB2 0.01 0.02 0.09 -0.04 3.26 3.34 1ixzA1 HIS 247 HB3 0.01 0.02 0.08 -0.04 3.20 3.27 1ixzA1 HIS 247 HD2 0.01 -0.00 -0.16 -0.04 6.97 6.77 1ixzA1 HIS 247 HE1 0.01 -0.09 -0.01 -0.04 7.75 7.61 1ixzA1 ALA 248 H 0.03 0.10 -0.06 -0.55 8.40 7.92 1ixzA1 ALA 248 HA 0.03 0.11 0.66 -0.75 4.34 4.38 1ixzA1 ALA 248 HB3 0.02 -0.02 0.13 -0.04 1.41 1.49 1ixzA1 PRO 249 HA 0.01 0.13 0.63 -0.51 4.44 4.70 1ixzA1 PRO 249 HB2 -0.09 -0.02 0.14 -0.04 2.28 2.27 1ixzA1 PRO 249 HB3 -0.16 -0.14 0.20 -0.04 2.02 1.87 1ixzA1 PRO 249 HG2 -0.07 0.02 0.10 -0.04 2.03 2.04 1ixzA1 PRO 249 HG3 -0.17 0.25 0.20 -0.04 2.03 2.27 1ixzA1 PRO 249 HD2 -0.04 0.10 0.53 -0.04 3.68 4.23 1ixzA1 PRO 249 HD3 -0.07 -0.04 0.04 -0.04 3.65 3.54 1ixzA1 CYS 250 H 0.04 0.41 0.43 -0.55 8.50 8.83 1ixzA1 CYS 250 HA 0.04 0.13 0.54 -0.75 4.58 4.54 1ixzA1 CYS 250 HB2 0.05 -0.10 0.15 -0.04 2.97 3.03 1ixzA1 CYS 250 HB3 0.07 0.47 -0.16 -0.04 2.97 3.32 1ixzA1 ILE 251 H 0.09 0.55 0.26 -0.55 8.25 8.60 1ixzA1 ILE 251 HA 0.11 0.29 1.13 -0.75 4.18 4.96 1ixzA1 ILE 251 HB 0.28 0.03 0.18 -0.04 1.89 2.35 1ixzA1 ILE 251 HG12 0.14 0.01 -0.04 -0.04 1.49 1.56 1ixzA1 ILE 251 HG13 0.11 0.04 -0.31 -0.04 1.21 1.01 1ixzA1 ILE 251 HG23 0.27 -0.02 -0.26 -0.04 0.93 0.87 1ixzA1 ILE 251 HD13 0.13 -0.02 -0.17 -0.04 0.88 0.78 1ixzA1 VAL 252 H 0.10 0.55 0.27 -0.55 8.24 8.61 1ixzA1 VAL 252 HA -0.07 0.32 0.99 -0.75 4.13 4.61 1ixzA1 VAL 252 HB 0.09 -0.02 0.10 -0.04 2.12 2.26 1ixzA1 VAL 252 HG13 -0.22 -0.02 -0.22 -0.04 0.97 0.46 1ixzA1 VAL 252 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.67 1ixzA1 PHE 253 H -0.11 0.72 0.24 -0.55 8.34 8.64 1ixzA1 PHE 253 HA 0.04 0.33 1.05 -0.75 4.62 5.29 1ixzA1 PHE 253 HB2 -0.16 0.05 -0.14 -0.04 3.15 2.85 1ixzA1 PHE 253 HB3 -0.51 -0.03 0.03 -0.04 3.06 2.51 1ixzA1 PHE 253 HD2 0.06 0.01 -0.19 -0.04 7.28 7.12 1ixzA1 PHE 253 HE2 0.08 -0.04 -0.21 -0.04 7.38 7.18 1ixzA1 PHE 253 HZ 0.07 -0.15 -0.14 -0.04 7.32 7.06 1ixzA1 ILE 254 H -0.32 0.78 0.34 -0.55 8.25 8.51 1ixzA1 ILE 254 HA -0.19 0.15 0.80 -0.75 4.18 4.19 1ixzA1 ILE 254 HB -0.10 -0.05 0.19 -0.04 1.89 1.89 1ixzA1 ILE 254 HG12 0.13 0.12 -0.12 -0.04 1.49 1.58 1ixzA1 ILE 254 HG13 0.26 0.02 -0.07 -0.04 1.21 1.38 1ixzA1 ILE 254 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 1ixzA1 ILE 254 HD13 0.12 0.02 -0.21 -0.04 0.88 0.76 1ixzA1 ASP 255 H -0.27 0.82 0.40 -0.55 8.40 8.80 1ixzA1 ASP 255 HA -0.35 0.02 0.61 -0.75 4.63 4.17 1ixzA1 ASP 255 HB2 0.09 0.13 0.15 -0.04 2.71 3.04 1ixzA1 ASP 255 HB3 -0.06 -0.07 0.22 -0.04 2.70 2.75 1ixzA1 GLU 256 H -0.05 0.18 0.26 -0.55 8.60 8.45 1ixzA1 GLU 256 HA -0.04 0.08 0.48 -0.75 4.29 4.06 1ixzA1 GLU 256 HB2 -0.05 -0.09 -0.14 -0.04 2.09 1.77 1ixzA1 GLU 256 HB3 -0.03 -0.01 0.25 -0.04 1.99 2.16 1ixzA1 GLU 256 HG2 -0.01 0.06 0.10 -0.04 2.34 2.46 1ixzA1 GLU 256 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1ixzA1 ILE 257 H -0.13 0.25 -0.01 -0.55 8.25 7.81 1ixzA1 ILE 257 HA -0.07 0.10 0.34 -0.75 4.18 3.80 1ixzA1 ILE 257 HB -0.24 0.11 0.11 -0.04 1.89 1.83 1ixzA1 ILE 257 HG12 -0.47 0.11 -0.06 -0.04 1.49 1.02 1ixzA1 ILE 257 HG13 -0.15 -0.08 -0.02 -0.04 1.21 0.91 1ixzA1 ILE 257 HG23 -0.18 0.06 -0.16 -0.04 0.93 0.61 1ixzA1 ILE 257 HD13 -0.04 0.02 0.01 -0.04 0.88 0.83 1ixzA1 ASP 258 H -0.06 0.04 -0.37 -0.55 8.40 7.47 1ixzA1 ASP 258 HA -0.04 0.11 0.28 -0.75 4.63 4.22 1ixzA1 ASP 258 HB2 -0.02 -0.07 0.03 -0.04 2.71 2.61 1ixzA1 ASP 258 HB3 -0.02 0.11 -0.06 -0.04 2.70 2.69 1ixzA1 ALA 259 H -0.02 0.29 -0.25 -0.55 8.40 7.87 1ixzA1 ALA 259 HA -0.00 0.08 0.33 -0.75 4.34 4.00 1ixzA1 ALA 259 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.27 1ixzA1 VAL 260 H 0.00 0.17 -0.37 -0.55 8.24 7.50 1ixzA1 VAL 260 HA 0.03 0.12 0.64 -0.75 4.13 4.16 1ixzA1 VAL 260 HB 0.03 0.06 0.12 -0.04 2.12 2.28 1ixzA1 VAL 260 HG13 0.03 0.01 -0.14 -0.04 0.97 0.82 1ixzA1 VAL 260 HG23 0.12 -0.02 0.01 -0.04 0.95 1.01 1ixzA1 GLY 261 H -0.02 0.68 0.14 -0.55 8.43 8.69 1ixzA1 GLY 261 HA2 -0.00 0.09 0.49 -0.51 4.01 4.08 1ixzA1 GLY 261 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.78 1ixzA1 ARG 262 H -0.01 0.41 -0.42 -0.55 8.46 7.89 1ixzA1 ARG 262 HA -0.01 0.25 0.78 -0.75 4.34 4.61 1ixzA1 ASN 272 HA 0.01 -0.07 0.29 -0.75 4.76 4.24 1ixzA1 ASN 272 HB2 0.01 0.09 0.05 -0.04 2.88 2.99 1ixzA1 ASN 272 HB3 0.01 -0.01 0.13 -0.04 2.79 2.88 1ixzA1 ASN 272 HD21 0.02 0.08 0.04 -0.04 7.03 7.13 1ixzA1 ASN 272 HD22 0.01 0.06 0.06 -0.04 7.74 7.83 1ixzA1 ASP 273 H 0.02 0.16 0.15 -0.55 8.40 8.18 1ixzA1 ASP 273 HA 0.01 0.11 0.45 -0.75 4.63 4.44 1ixzA1 ASP 273 HB2 0.02 -0.04 0.18 -0.04 2.71 2.84 1ixzA1 ASP 273 HB3 0.02 -0.01 0.05 -0.04 2.70 2.72 1ixzA1 GLU 274 H 0.03 0.13 -0.05 -0.55 8.60 8.16 1ixzA1 GLU 274 HA 0.03 -0.09 0.38 -0.75 4.29 3.86 1ixzA1 GLU 274 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 1ixzA1 GLU 274 HB3 0.03 0.16 0.05 -0.04 1.99 2.18 1ixzA1 GLU 274 HG2 0.03 0.40 0.01 -0.04 2.34 2.74 1ixzA1 GLU 274 HG3 0.06 -0.18 -0.02 -0.04 2.34 2.15 1ixzA1 ARG 275 H 0.02 0.15 -0.16 -0.55 8.46 7.91 1ixzA1 ARG 275 HA 0.02 0.03 0.46 -0.75 4.34 4.09 1ixzA1 ARG 275 HB2 0.01 -0.02 0.14 -0.04 1.90 2.00 1ixzA1 ARG 275 HB3 0.01 0.08 0.20 -0.04 1.80 2.04 1ixzA1 ARG 275 HG2 0.01 0.08 0.03 -0.04 1.67 1.75 1ixzA1 ARG 275 HG3 0.02 0.11 0.28 -0.04 1.67 2.04 1ixzA1 ARG 275 HD2 0.00 -0.08 -0.03 -0.04 3.22 3.07 1ixzA1 ARG 275 HD3 0.01 -0.02 0.06 -0.04 3.22 3.23 1ixzA1 GLU 276 H 0.01 0.47 -0.00 -0.55 8.60 8.53 1ixzA1 GLU 276 HA -0.00 0.05 0.44 -0.75 4.29 4.03 1ixzA1 GLU 276 HB2 0.00 0.04 0.18 -0.04 2.09 2.27 1ixzA1 GLU 276 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1ixzA1 GLU 276 HG2 0.00 0.07 0.13 -0.04 2.34 2.50 1ixzA1 GLU 276 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 1ixzA1 GLN 277 H 0.00 0.69 -0.03 -0.55 8.47 8.58 1ixzA1 GLN 277 HA -0.02 0.05 0.47 -0.75 4.36 4.11 1ixzA1 GLN 277 HB2 0.00 0.09 0.17 -0.04 2.15 2.38 1ixzA1 GLN 277 HB3 -0.01 -0.11 0.05 -0.04 2.02 1.92 1ixzA1 GLN 277 HG2 -0.01 0.02 0.05 -0.04 2.40 2.42 1ixzA1 GLN 277 HG3 0.00 0.08 0.09 -0.04 2.39 2.52 1ixzA1 GLN 277 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 1ixzA1 GLN 277 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1ixzA1 THR 278 H -0.01 0.53 -0.19 -0.55 8.28 8.06 1ixzA1 THR 278 HA -0.09 -0.07 0.30 -0.75 4.39 3.78 1ixzA1 THR 278 HB 0.01 0.20 0.16 -0.04 4.32 4.64 1ixzA1 THR 278 HG23 -0.07 -0.02 -0.19 -0.04 1.22 0.90 1ixzA1 LEU 279 H -0.01 0.73 -0.03 -0.55 8.37 8.51 1ixzA1 LEU 279 HA -0.01 -0.03 0.39 -0.75 4.35 3.95 1ixzA1 LEU 279 HB2 0.00 0.15 0.08 -0.04 1.64 1.83 1ixzA1 LEU 279 HB3 -0.01 0.08 0.21 -0.04 1.64 1.88 1ixzA1 LEU 279 HG -0.01 -0.01 -0.30 -0.04 1.64 1.28 1ixzA1 LEU 279 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.80 1ixzA1 LEU 279 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1ixzA1 ASN 280 H -0.03 0.73 -0.01 -0.55 8.53 8.68 1ixzA1 ASN 280 HA -0.04 0.01 0.39 -0.75 4.76 4.37 1ixzA1 ASN 280 HB2 -0.03 0.05 0.15 -0.04 2.88 3.01 1ixzA1 ASN 280 HB3 -0.04 -0.03 0.01 -0.04 2.79 2.70 1ixzA1 ASN 280 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.89 1ixzA1 ASN 280 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 1ixzA1 GLN 281 H -0.06 0.43 -0.30 -0.55 8.47 8.00 1ixzA1 GLN 281 HA -0.08 0.03 0.40 -0.75 4.36 3.95 1ixzA1 GLN 281 HB2 -0.07 -0.00 0.15 -0.04 2.15 2.19 1ixzA1 GLN 281 HB3 -0.10 0.09 0.16 -0.04 2.02 2.12 1ixzA1 GLN 281 HG2 -0.08 0.22 0.06 -0.04 2.40 2.57 1ixzA1 GLN 281 HG3 -0.08 -0.02 -0.18 -0.04 2.39 2.07 1ixzA1 GLN 281 HE21 -0.05 0.01 -0.03 -0.04 6.97 6.86 1ixzA1 GLN 281 HE22 -0.08 -0.01 -0.02 -0.04 7.69 7.55 1ixzA1 LEU 282 H -0.07 0.48 -0.11 -0.55 8.37 8.12 1ixzA1 LEU 282 HA -0.13 0.01 0.36 -0.75 4.35 3.84 1ixzA1 LEU 282 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 1ixzA1 LEU 282 HB3 -0.01 0.11 0.15 -0.04 1.64 1.86 1ixzA1 LEU 282 HG 0.06 0.05 -0.26 -0.04 1.64 1.45 1ixzA1 LEU 282 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 1ixzA1 LEU 282 HD23 0.19 -0.03 -0.06 -0.04 0.89 0.95 1ixzA1 LEU 283 H -0.07 0.58 -0.18 -0.55 8.37 8.15 1ixzA1 LEU 283 HA -0.10 0.03 0.35 -0.75 4.35 3.88 1ixzA1 LEU 283 HB2 -0.06 0.11 0.16 -0.04 1.64 1.82 1ixzA1 LEU 283 HB3 -0.07 0.00 -0.06 -0.04 1.64 1.48 1ixzA1 LEU 283 HG -0.03 0.03 -0.07 -0.04 1.64 1.53 1ixzA1 LEU 283 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 1ixzA1 LEU 283 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 1ixzA1 VAL 284 H -0.12 0.54 -0.13 -0.55 8.24 7.98 1ixzA1 VAL 284 HA -0.13 0.01 0.37 -0.75 4.13 3.62 1ixzA1 VAL 284 HB -0.12 0.10 0.17 -0.04 2.12 2.23 1ixzA1 VAL 284 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.65 1ixzA1 VAL 284 HG23 -0.07 0.01 0.03 -0.04 0.95 0.88 1ixzA1 GLU 285 H -0.28 0.59 -0.12 -0.55 8.60 8.23 1ixzA1 GLU 285 HA -0.38 0.01 0.38 -0.75 4.29 3.56 1ixzA1 GLU 285 HB2 -0.80 0.07 0.10 -0.04 2.09 1.42 1ixzA1 GLU 285 HB3 -1.07 -0.03 -0.02 -0.04 1.99 0.82 1ixzA1 GLU 285 HG2 -0.20 0.27 -0.01 -0.04 2.34 2.36 1ixzA1 GLU 285 HG3 -0.09 -0.05 -0.16 -0.04 2.34 1.99 1ixzA1 MET 286 H -0.52 0.52 -0.19 -0.55 8.47 7.73 1ixzA1 MET 286 HA -1.38 0.05 0.50 -0.75 4.52 2.94 1ixzA1 MET 286 HB2 -0.30 0.05 0.13 -0.04 2.15 2.00 1ixzA1 MET 286 HB3 -0.31 0.12 0.05 -0.04 2.03 1.85 1ixzA1 MET 286 HG2 -0.50 -0.05 -0.01 -0.04 2.63 2.03 1ixzA1 MET 286 HG3 -0.36 0.25 0.06 -0.04 2.56 2.46 1ixzA1 MET 286 HE3 -0.46 0.04 -0.03 -0.04 2.10 1.60 1ixzA1 ASP 287 H -0.28 0.54 -0.05 -0.55 8.40 8.06 1ixzA1 ASP 287 HA -0.12 0.09 0.47 -0.75 4.63 4.32 1ixzA1 ASP 287 HB2 -0.13 0.02 0.07 -0.04 2.71 2.63 1ixzA1 ASP 287 HB3 -0.09 -0.08 0.07 -0.04 2.70 2.56 1ixzA1 GLY 288 H -0.34 0.23 -0.66 -0.55 8.43 7.11 1ixzA1 GLY 288 HA2 -0.09 -0.04 0.39 -0.51 4.01 3.76 1ixzA1 GLY 288 HA3 -0.17 -0.04 0.29 -0.51 4.01 3.58 1ixzA1 PHE 289 H -0.17 0.40 -0.62 -0.55 8.34 7.40 1ixzA1 PHE 289 HA -0.03 -0.06 0.61 -0.75 4.62 4.38 1ixzA1 PHE 289 HB2 -0.07 0.19 0.18 -0.04 3.15 3.41 1ixzA1 PHE 289 HB3 -0.03 0.03 0.03 -0.04 3.06 3.05 1ixzA1 PHE 289 HD2 -0.06 0.03 0.04 -0.04 7.28 7.25 1ixzA1 PHE 289 HE2 0.03 -0.06 -0.03 -0.04 7.38 7.29 1ixzA1 PHE 289 HZ 0.31 -0.13 -0.10 -0.04 7.32 7.37 1ixzA1 GLU 290 H 0.13 0.05 0.25 -0.55 8.60 8.47 1ixzA1 GLU 290 HA 0.04 0.18 0.68 -0.75 4.29 4.44 1ixzA1 LYS 291 H 0.02 0.14 0.17 -0.55 8.42 8.19 1ixzA1 LYS 291 HA 0.02 0.18 0.40 -0.75 4.32 4.17 1ixzA1 ASP 292 H -0.03 -0.07 -0.46 -0.55 8.40 7.29 1ixzA1 ASP 292 HA -0.34 0.21 0.61 -0.75 4.63 4.36 1ixzA1 THR 293 H -0.01 0.43 -0.25 -0.55 8.28 7.90 1ixzA1 THR 293 HA -0.01 -0.00 0.45 -0.75 4.39 4.08 1ixzA1 THR 293 HB -0.23 0.12 0.20 -0.04 4.32 4.37 1ixzA1 THR 293 HG23 -0.16 -0.00 -0.07 -0.04 1.22 0.95 1ixzA1 ALA 294 H 0.08 0.14 0.20 -0.55 8.40 8.27 1ixzA1 ALA 294 HA 0.42 0.13 0.43 -0.75 4.34 4.57 1ixzA1 ALA 294 HB3 0.04 -0.00 0.21 -0.04 1.41 1.62 1ixzA1 ILE 295 H -0.03 0.70 -0.15 -0.55 8.25 8.22 1ixzA1 ILE 295 HA 0.03 0.27 1.07 -0.75 4.18 4.80 1ixzA1 ILE 295 HB -0.10 -0.02 -0.27 -0.04 1.89 1.46 1ixzA1 ILE 295 HG12 0.01 -0.02 -0.41 -0.04 1.49 1.03 1ixzA1 ILE 295 HG13 0.04 0.04 -0.16 -0.04 1.21 1.08 1ixzA1 ILE 295 HG23 -0.87 0.01 -0.07 -0.04 0.93 -0.04 1ixzA1 ILE 295 HD13 0.24 -0.02 -0.17 -0.04 0.88 0.90 1ixzA1 VAL 296 H 0.07 0.59 0.32 -0.55 8.24 8.67 1ixzA1 VAL 296 HA -0.01 0.17 0.97 -0.75 4.13 4.51 1ixzA1 VAL 296 HB 0.10 0.01 0.11 -0.04 2.12 2.31 1ixzA1 VAL 296 HG13 0.08 -0.05 -0.26 -0.04 0.97 0.70 1ixzA1 VAL 296 HG23 0.08 0.00 -0.15 -0.04 0.95 0.84 1ixzA1 VAL 297 H 0.07 0.75 0.12 -0.55 8.24 8.63 1ixzA1 VAL 297 HA 0.20 0.19 1.01 -0.75 4.13 4.77 1ixzA1 VAL 297 HB -0.02 0.04 0.23 -0.04 2.12 2.34 1ixzA1 VAL 297 HG13 0.37 -0.03 -0.08 -0.04 0.97 1.19 1ixzA1 VAL 297 HG23 0.44 0.02 -0.02 -0.04 0.95 1.35 1ixzA1 MET 298 H 0.27 0.79 0.48 -0.55 8.47 9.47 1ixzA1 MET 298 HA 0.36 0.37 1.08 -0.75 4.52 5.57 1ixzA1 MET 298 HB2 0.50 -0.04 0.03 -0.04 2.15 2.60 1ixzA1 MET 298 HB3 0.43 -0.06 0.08 -0.04 2.03 2.43 1ixzA1 MET 298 HG2 0.22 0.04 -0.14 -0.04 2.63 2.71 1ixzA1 MET 298 HG3 0.23 0.07 -0.34 -0.04 2.56 2.48 1ixzA1 MET 298 HE3 0.17 -0.02 -0.09 -0.04 2.10 2.13 1ixzA1 ALA 299 H 0.22 0.60 0.47 -0.55 8.40 9.15 1ixzA1 ALA 299 HA -0.43 0.19 0.73 -0.75 4.34 4.08 1ixzA1 ALA 299 HB3 -0.40 -0.01 -0.00 -0.04 1.41 0.95 1ixzA1 ALA 300 H -0.16 0.14 0.29 -0.55 8.40 8.14 1ixzA1 ALA 300 HA 0.05 0.34 1.06 -0.75 4.34 5.03 1ixzA1 ALA 300 HB3 0.22 -0.01 -0.02 -0.04 1.41 1.56 1ixzA1 THR 301 H 0.02 0.86 0.43 -0.55 8.28 9.04 1ixzA1 THR 301 HA -0.01 -0.00 0.61 -0.75 4.39 4.23 1ixzA1 THR 301 HB -0.06 0.04 -0.27 -0.04 4.32 3.99 1ixzA1 THR 301 HG23 -0.03 0.04 -0.34 -0.04 1.22 0.85 1ixzA1 ASN 302 H -0.00 0.02 0.18 -0.55 8.53 8.18 1ixzA1 ASN 302 HA 0.01 0.08 0.91 -0.75 4.76 5.01 1ixzA1 ASN 302 HB2 0.01 0.22 -0.07 -0.04 2.88 3.00 1ixzA1 ASN 302 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 1ixzA1 ASN 302 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.00 1ixzA1 ASN 302 HD22 -0.00 -0.01 -0.06 -0.04 7.74 7.63 1ixzA1 ARG 303 H -0.01 -0.07 0.02 -0.55 8.46 7.84 1ixzA1 ARG 303 HA -0.00 0.28 0.90 -0.75 4.34 4.76 1ixzA1 PRO 304 HA -0.02 0.08 0.32 -0.51 4.44 4.32 1ixzA1 PRO 304 HB2 0.00 0.08 -0.14 -0.04 2.28 2.19 1ixzA1 PRO 304 HB3 -0.00 0.09 -0.05 -0.04 2.02 2.01 1ixzA1 PRO 304 HG2 0.01 0.08 -0.15 -0.04 2.03 1.93 1ixzA1 PRO 304 HG3 -0.00 -0.01 -0.28 -0.04 2.03 1.69 1ixzA1 PRO 304 HD2 0.00 0.17 -0.03 -0.04 3.68 3.78 1ixzA1 PRO 304 HD3 -0.00 0.09 -1.05 -0.04 3.65 2.65 1ixzA1 ASP 305 H -0.00 0.00 -0.51 -0.55 8.40 7.35 1ixzA1 ASP 305 HA 0.00 0.21 0.56 -0.75 4.63 4.64 1ixzA1 ASP 305 HB2 0.00 0.05 -0.00 -0.04 2.71 2.72 1ixzA1 ASP 305 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 1ixzA1 ILE 306 H -0.01 0.17 -0.26 -0.55 8.25 7.60 1ixzA1 ILE 306 HA -0.00 0.25 0.79 -0.75 4.18 4.46 1ixzA1 ILE 306 HB -0.00 0.03 0.16 -0.04 1.89 2.04 1ixzA1 ILE 306 HG12 -0.01 -0.08 0.02 -0.04 1.49 1.39 1ixzA1 ILE 306 HG13 -0.01 0.04 -0.14 -0.04 1.21 1.06 1ixzA1 ILE 306 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1ixzA1 ILE 306 HD13 -0.01 -0.02 0.01 -0.04 0.88 0.82 1ixzA1 LEU 307 H -0.01 0.19 -0.63 -0.55 8.37 7.38 1ixzA1 LEU 307 HA -0.01 0.11 0.48 -0.75 4.35 4.17 1ixzA1 LEU 307 HB2 -0.02 -0.09 -0.09 -0.04 1.64 1.40 1ixzA1 LEU 307 HB3 -0.01 0.13 -0.16 -0.04 1.64 1.55 1ixzA1 LEU 307 HG -0.03 0.07 -0.11 -0.04 1.64 1.52 1ixzA1 LEU 307 HD13 -0.05 -0.02 -0.24 -0.04 0.93 0.58 1ixzA1 LEU 307 HD23 -0.08 -0.02 -0.18 -0.04 0.89 0.57 1ixzA1 ASP 308 H -0.01 0.77 0.29 -0.55 8.40 8.91 1ixzA1 ASP 308 HA 0.00 0.09 0.42 -0.75 4.63 4.38 1ixzA1 ASP 308 HB2 0.00 0.21 0.21 -0.04 2.71 3.09 1ixzA1 ASP 308 HB3 0.01 -0.14 0.19 -0.04 2.70 2.71 1ixzA1 PRO 309 HA 0.02 0.11 0.35 -0.51 4.44 4.40 1ixzA1 PRO 309 HB2 0.01 -0.02 0.01 -0.04 2.28 2.24 1ixzA1 PRO 309 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 1ixzA1 PRO 309 HG2 0.00 0.01 0.07 -0.04 2.03 2.08 1ixzA1 PRO 309 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 1ixzA1 PRO 309 HD2 0.00 0.02 0.20 -0.04 3.68 3.86 1ixzA1 PRO 309 HD3 0.00 0.23 0.23 -0.04 3.65 4.07 1ixzA1 ALA 310 H 0.01 0.08 -0.41 -0.55 8.40 7.54 1ixzA1 ALA 310 HA 0.01 0.08 0.36 -0.75 4.34 4.04 1ixzA1 ALA 310 HB3 0.00 0.01 -0.01 -0.04 1.41 1.38 1ixzA1 LEU 311 H 0.04 0.45 -0.27 -0.55 8.37 8.04 1ixzA1 LEU 311 HA 0.14 0.07 0.38 -0.75 4.35 4.19 1ixzA1 LEU 311 HB2 0.04 0.19 -0.00 -0.04 1.64 1.83 1ixzA1 LEU 311 HB3 0.13 -0.06 -0.02 -0.04 1.64 1.66 1ixzA1 LEU 311 HG 0.05 -0.03 -0.02 -0.04 1.64 1.60 1ixzA1 LEU 311 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1ixzA1 LEU 311 HD23 0.17 0.00 -0.06 -0.04 0.89 0.97 1ixzA1 LEU 312 H 0.06 0.38 -0.51 -0.55 8.37 7.75 1ixzA1 LEU 312 HA 0.13 0.25 0.62 -0.75 4.35 4.59 1ixzA1 LEU 312 HB2 0.04 0.06 -0.03 -0.04 1.64 1.67 1ixzA1 LEU 312 HB3 0.05 -0.02 0.04 -0.04 1.64 1.66 1ixzA1 LEU 312 HG 0.04 -0.02 -0.20 -0.04 1.64 1.42 1ixzA1 LEU 312 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 1ixzA1 LEU 312 HD23 0.07 -0.00 -0.26 -0.04 0.89 0.65 1ixzA1 ARG 313 H 0.04 0.22 -0.24 -0.55 8.46 7.93 1ixzA1 ARG 313 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1ixzA1 ARG 313 HB2 0.01 0.10 0.07 -0.04 1.90 2.03 1ixzA1 ARG 313 HB3 0.00 0.04 0.06 -0.04 1.80 1.86 1ixzA1 ARG 313 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.60 1ixzA1 ARG 313 HG3 0.02 0.10 -0.03 -0.04 1.67 1.72 1ixzA1 ARG 313 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1ixzA1 ARG 313 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.14 1ixzA1 PRO 314 HA 0.00 -0.01 0.42 -0.51 4.44 4.35 1ixzA1 PRO 314 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.29 1ixzA1 PRO 314 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1ixzA1 PRO 314 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 1ixzA1 PRO 314 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1ixzA1 PRO 314 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1ixzA1 PRO 314 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 1ixzA1 GLY 315 H -0.01 0.12 0.12 -0.55 8.43 8.12 1ixzA1 GLY 315 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 1ixzA1 GLY 315 HA3 -0.03 0.13 0.66 -0.51 4.01 4.27 1ixzA1 ARG 316 H -0.03 0.30 -0.45 -0.55 8.46 7.72 1ixzA1 ARG 316 HA -0.21 0.18 0.72 -0.75 4.34 4.27 1ixzA1 ARG 316 HB2 0.01 0.21 -0.10 -0.04 1.90 1.97 1ixzA1 ARG 316 HB3 -0.02 -0.10 0.10 -0.04 1.80 1.74 1ixzA1 ARG 316 HG2 -0.10 -0.07 -0.10 -0.04 1.67 1.36 1ixzA1 ARG 316 HG3 -0.08 0.00 -0.48 -0.04 1.67 1.07 1ixzA1 ARG 316 HD2 -0.01 0.04 -0.13 -0.04 3.22 3.07 1ixzA1 ARG 316 HD3 -0.00 0.04 -0.03 -0.04 3.22 3.19 1ixzA1 PHE 317 H 0.14 0.62 0.09 -0.55 8.34 8.64 1ixzA1 PHE 317 HA 0.04 0.12 0.59 -0.75 4.62 4.62 1ixzA1 PHE 317 HB2 0.02 0.23 0.11 -0.04 3.15 3.48 1ixzA1 PHE 317 HB3 0.03 -0.13 -0.03 -0.04 3.06 2.89 1ixzA1 PHE 317 HD2 0.04 0.05 -0.23 -0.04 7.28 7.10 1ixzA1 PHE 317 HE2 0.06 -0.02 -0.30 -0.04 7.38 7.08 1ixzA1 PHE 317 HZ 0.08 -0.02 -0.17 -0.04 7.32 7.17 1ixzA1 ASP 318 H 0.03 0.38 -0.45 -0.55 8.40 7.81 1ixzA1 ASP 318 HA 0.07 0.25 0.55 -0.75 4.63 4.74 1ixzA1 ASP 318 HB2 0.02 -0.05 0.11 -0.04 2.71 2.76 1ixzA1 ASP 318 HB3 0.02 0.07 -0.32 -0.04 2.70 2.44 1ixzA1 ARG 319 H 0.11 0.24 -0.47 -0.55 8.46 7.78 1ixzA1 ARG 319 HA 0.05 0.12 0.87 -0.75 4.34 4.63 1ixzA1 ARG 319 HB2 0.04 0.02 -0.07 -0.04 1.90 1.84 1ixzA1 ARG 319 HB3 0.07 0.10 0.23 -0.04 1.80 2.16 1ixzA1 ARG 319 HG2 0.04 -0.04 -0.03 -0.04 1.67 1.61 1ixzA1 ARG 319 HG3 0.06 -0.03 -0.22 -0.04 1.67 1.44 1ixzA1 ARG 319 HD2 0.04 0.01 0.10 -0.04 3.22 3.32 1ixzA1 ARG 319 HD3 0.03 0.04 0.07 -0.04 3.22 3.32 1ixzA1 GLN 320 H 0.05 0.20 0.13 -0.55 8.47 8.30 1ixzA1 GLN 320 HA 0.07 0.32 1.08 -0.75 4.36 5.07 1ixzA1 GLN 320 HB2 0.04 -0.02 0.04 -0.04 2.15 2.16 1ixzA1 GLN 320 HB3 0.04 -0.07 -0.03 -0.04 2.02 1.92 1ixzA1 GLN 320 HG2 0.06 0.01 -0.12 -0.04 2.40 2.30 1ixzA1 GLN 320 HG3 0.06 0.05 -0.22 -0.04 2.39 2.24 1ixzA1 GLN 320 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 1ixzA1 GLN 320 HE22 0.04 0.13 -0.09 -0.04 7.69 7.73 1ixzA1 ILE 321 H 0.05 0.62 0.35 -0.55 8.25 8.72 1ixzA1 ILE 321 HA 0.03 0.13 0.93 -0.75 4.18 4.51 1ixzA1 ILE 321 HB 0.05 -0.04 0.04 -0.04 1.89 1.90 1ixzA1 ILE 321 HG12 0.04 0.09 -0.13 -0.04 1.49 1.45 1ixzA1 ILE 321 HG13 0.06 -0.04 -0.66 -0.04 1.21 0.53 1ixzA1 ILE 321 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 1ixzA1 ILE 321 HD13 0.05 0.02 -0.19 -0.04 0.88 0.72 1ixzA1 ALA 322 H 0.02 0.15 0.12 -0.55 8.40 8.14 1ixzA1 ALA 322 HA 0.02 0.20 0.65 -0.75 4.34 4.45 1ixzA1 ALA 322 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1ixzA1 ILE 323 H 0.02 0.88 0.43 -0.55 8.25 9.03 1ixzA1 ILE 323 HA 0.00 0.01 0.91 -0.75 4.18 4.35 1ixzA1 ILE 323 HB 0.03 -0.02 -0.01 -0.04 1.89 1.84 1ixzA1 ILE 323 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.31 1ixzA1 ILE 323 HG13 0.02 0.12 -0.45 -0.04 1.21 0.86 1ixzA1 ILE 323 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1ixzA1 ILE 323 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.73 1ixzA1 ASP 324 H 0.00 0.03 0.11 -0.55 8.40 7.99 1ixzA1 ASP 324 HA 0.01 0.13 0.67 -0.75 4.63 4.69 1ixzA1 ASP 324 HB2 0.01 0.03 0.07 -0.04 2.71 2.77 1ixzA1 ASP 324 HB3 0.01 -0.01 0.18 -0.04 2.70 2.83 1ixzA1 ALA 325 H 0.01 0.07 0.17 -0.55 8.40 8.11 1ixzA1 ALA 325 HA 0.02 0.05 0.43 -0.75 4.34 4.09 1ixzA1 ALA 325 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1ixzA1 PRO 326 HA 0.01 -0.02 0.47 -0.51 4.44 4.39 1ixzA1 PRO 326 HB2 0.02 -0.07 -0.09 -0.04 2.28 2.10 1ixzA1 PRO 326 HB3 0.02 0.03 0.05 -0.04 2.02 2.08 1ixzA1 PRO 326 HG2 0.05 0.16 0.09 -0.04 2.03 2.29 1ixzA1 PRO 326 HG3 0.04 -0.02 0.05 -0.04 2.03 2.06 1ixzA1 PRO 326 HD2 0.04 0.15 0.29 -0.04 3.68 4.12 1ixzA1 PRO 326 HD3 0.03 0.08 0.31 -0.04 3.65 4.03 1ixzA1 ASP 327 H 0.01 0.00 0.15 -0.55 8.40 8.01 1ixzA1 ASP 327 HA 0.01 0.24 0.59 -0.75 4.63 4.71 1ixzA1 ASP 327 HB2 0.00 -0.00 0.22 -0.04 2.71 2.88 1ixzA1 ASP 327 HB3 0.00 0.08 0.16 -0.04 2.70 2.91 1ixzA1 VAL 328 H -0.00 0.19 0.15 -0.55 8.24 8.03 1ixzA1 VAL 328 HA -0.01 0.22 0.24 -0.75 4.13 3.83 1ixzA1 VAL 328 HB -0.01 0.10 0.10 -0.04 2.12 2.26 1ixzA1 VAL 328 HG13 -0.01 -0.00 0.02 -0.04 0.97 0.94 1ixzA1 VAL 328 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.71 1ixzA1 LYS 329 H -0.00 0.05 -0.20 -0.55 8.42 7.72 1ixzA1 LYS 329 HA -0.01 0.13 0.46 -0.75 4.32 4.16 1ixzA1 LYS 329 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 1ixzA1 LYS 329 HB3 -0.00 -0.10 0.05 -0.04 1.79 1.70 1ixzA1 LYS 329 HG2 0.00 0.07 -0.05 -0.04 1.46 1.44 1ixzA1 LYS 329 HG3 0.00 -0.00 -0.21 -0.04 1.46 1.21 1ixzA1 LYS 329 HD2 -0.01 -0.05 0.08 -0.04 1.69 1.66 1ixzA1 LYS 329 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1ixzA1 LYS 329 HE2 0.00 0.07 -0.04 -0.04 2.99 2.99 1ixzA1 LYS 329 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1ixzA1 GLY 330 H 0.00 0.02 -0.27 -0.55 8.43 7.64 1ixzA1 GLY 330 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 1ixzA1 GLY 330 HA3 0.01 0.03 0.26 -0.51 4.01 3.80 1ixzA1 ARG 331 H 0.00 0.54 -0.28 -0.55 8.46 8.18 1ixzA1 ARG 331 HA 0.02 0.02 0.35 -0.75 4.34 3.98 1ixzA1 ARG 331 HB2 -0.01 0.07 0.03 -0.04 1.90 1.95 1ixzA1 ARG 331 HB3 -0.01 -0.00 -0.04 -0.04 1.80 1.71 1ixzA1 ARG 331 HG2 0.04 -0.06 -0.08 -0.04 1.67 1.54 1ixzA1 ARG 331 HG3 0.02 0.16 -0.25 -0.04 1.67 1.56 1ixzA1 ARG 331 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1ixzA1 ARG 331 HD3 0.06 0.01 0.02 -0.04 3.22 3.26 1ixzA1 GLU 332 H -0.01 0.44 -0.21 -0.55 8.60 8.27 1ixzA1 GLU 332 HA -0.01 0.05 0.36 -0.75 4.29 3.94 1ixzA1 GLU 332 HB2 -0.01 0.06 0.13 -0.04 2.09 2.22 1ixzA1 GLU 332 HB3 -0.01 0.08 0.14 -0.04 1.99 2.16 1ixzA1 GLU 332 HG2 -0.01 -0.06 -0.09 -0.04 2.34 2.14 1ixzA1 GLU 332 HG3 -0.01 -0.08 -0.10 -0.04 2.34 2.11 1ixzA1 GLN 333 H -0.01 0.54 -0.22 -0.55 8.47 8.23 1ixzA1 GLN 333 HA -0.03 0.01 0.39 -0.75 4.36 3.99 1ixzA1 GLN 333 HB2 -0.02 0.04 0.12 -0.04 2.15 2.26 1ixzA1 GLN 333 HB3 -0.03 0.12 0.17 -0.04 2.02 2.24 1ixzA1 GLN 333 HG2 -0.09 -0.03 -0.13 -0.04 2.40 2.10 1ixzA1 GLN 333 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.33 1ixzA1 GLN 333 HE21 -0.15 0.05 0.05 -0.04 6.97 6.87 1ixzA1 GLN 333 HE22 -0.26 -0.06 -0.03 -0.04 7.69 7.29 1ixzA1 ILE 334 H -0.01 0.53 -0.14 -0.55 8.25 8.08 1ixzA1 ILE 334 HA -0.02 -0.01 0.39 -0.75 4.18 3.79 1ixzA1 ILE 334 HB 0.05 0.12 0.13 -0.04 1.89 2.14 1ixzA1 ILE 334 HG12 0.00 -0.10 0.01 -0.04 1.49 1.36 1ixzA1 ILE 334 HG13 -0.01 0.21 0.08 -0.04 1.21 1.45 1ixzA1 ILE 334 HG23 0.17 -0.03 -0.09 -0.04 0.93 0.94 1ixzA1 ILE 334 HD13 0.03 -0.04 -0.09 -0.04 0.88 0.74 1ixzA1 LEU 335 H 0.02 0.69 -0.15 -0.55 8.37 8.38 1ixzA1 LEU 335 HA 0.08 0.02 0.35 -0.75 4.35 4.04 1ixzA1 LEU 335 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 1ixzA1 LEU 335 HB3 0.01 -0.08 -0.06 -0.04 1.64 1.47 1ixzA1 LEU 335 HG 0.02 0.02 -0.03 -0.04 1.64 1.61 1ixzA1 LEU 335 HD13 -0.03 -0.02 -0.20 -0.04 0.93 0.64 1ixzA1 LEU 335 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 1ixzA1 ARG 336 H -0.00 0.68 -0.10 -0.55 8.46 8.48 1ixzA1 ARG 336 HA -0.00 -0.01 0.38 -0.75 4.34 3.96 1ixzA1 ARG 336 HB2 -0.03 0.09 0.10 -0.04 1.90 2.02 1ixzA1 ARG 336 HB3 -0.02 -0.04 0.01 -0.04 1.80 1.71 1ixzA1 ARG 336 HG2 -0.01 -0.11 -0.00 -0.04 1.67 1.50 1ixzA1 ARG 336 HG3 -0.01 0.28 -0.02 -0.04 1.67 1.87 1ixzA1 ARG 336 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 1ixzA1 ARG 336 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1ixzA1 ILE 337 H -0.05 0.50 -0.20 -0.55 8.25 7.94 1ixzA1 ILE 337 HA -0.09 0.01 0.43 -0.75 4.18 3.78 1ixzA1 ILE 337 HB -0.22 0.11 0.18 -0.04 1.89 1.92 1ixzA1 ILE 337 HG12 -0.10 -0.05 0.04 -0.04 1.49 1.34 1ixzA1 ILE 337 HG13 -0.09 0.17 0.10 -0.04 1.21 1.35 1ixzA1 ILE 337 HG23 -0.30 -0.02 -0.10 -0.04 0.93 0.47 1ixzA1 ILE 337 HD13 -0.15 -0.04 -0.05 -0.04 0.88 0.60 1ixzA1 HIS 338 H -0.01 0.48 -0.11 -0.55 8.41 8.22 1ixzA1 HIS 338 HA -0.01 0.08 0.53 -0.75 4.63 4.49 1ixzA1 HIS 338 HB2 -0.00 0.09 0.07 -0.04 3.26 3.37 1ixzA1 HIS 338 HB3 -0.00 -0.03 0.09 -0.04 3.20 3.21 1ixzA1 HIS 338 HD2 -0.01 0.08 -0.03 -0.04 6.97 6.97 1ixzA1 HIS 338 HE1 -0.00 -0.05 -0.01 -0.04 7.75 7.64 1ixzA1 ALA 339 H 0.03 0.30 -0.44 -0.55 8.40 7.74 1ixzA1 ALA 339 HA 0.04 0.05 0.55 -0.75 4.34 4.23 1ixzA1 ALA 339 HB3 0.01 -0.01 0.06 -0.04 1.41 1.44 1ixzA1 ARG 340 H -0.00 0.30 -0.32 -0.55 8.46 7.89 1ixzA1 ARG 340 HA -0.00 -0.05 0.46 -0.75 4.34 3.99 1ixzA1 ARG 340 HB2 -0.02 0.12 0.15 -0.04 1.90 2.11 1ixzA1 ARG 340 HB3 -0.01 -0.07 0.02 -0.04 1.80 1.70 1ixzA1 ARG 340 HG2 -0.02 -0.08 0.06 -0.04 1.67 1.58 1ixzA1 ARG 340 HG3 -0.03 0.25 0.16 -0.04 1.67 2.01 1ixzA1 ARG 340 HD2 -0.05 0.09 0.11 -0.04 3.22 3.33 1ixzA1 ARG 340 HD3 -0.03 -0.06 0.03 -0.04 3.22 3.13 1ixzA1 GLY 341 H 0.00 0.10 0.16 -0.55 8.43 8.15 1ixzA1 GLY 341 HA2 0.00 -0.05 0.33 -0.51 4.01 3.78 1ixzA1 GLY 341 HA3 0.01 0.16 0.66 -0.51 4.01 4.33 1ixzA1 LYS 342 H 0.01 0.54 -0.26 -0.55 8.42 8.15 1ixzA1 LYS 342 HA 0.01 0.19 0.87 -0.75 4.32 4.63 1ixzA1 LYS 342 HB2 0.01 0.10 0.10 -0.04 1.87 2.04 1ixzA1 LYS 342 HB3 0.01 -0.07 -0.06 -0.04 1.79 1.63 1ixzA1 LYS 342 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.30 1ixzA1 LYS 342 HG3 0.02 0.11 -0.27 -0.04 1.46 1.28 1ixzA1 LYS 342 HD2 0.03 0.04 -0.05 -0.04 1.69 1.67 1ixzA1 LYS 342 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 1ixzA1 LYS 342 HE2 0.02 -0.13 -0.30 -0.04 2.99 2.53 1ixzA1 LYS 342 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 1ixzA1 PRO 343 HA 0.00 0.01 0.54 -0.51 4.44 4.48 1ixzA1 PRO 343 HB2 0.00 0.01 0.24 -0.04 2.28 2.49 1ixzA1 PRO 343 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1ixzA1 PRO 343 HG2 0.00 0.08 0.10 -0.04 2.03 2.17 1ixzA1 PRO 343 HG3 0.00 0.01 0.02 -0.04 2.03 2.02 1ixzA1 PRO 343 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1ixzA1 PRO 343 HD3 0.00 0.37 0.27 -0.04 3.65 4.25 1ixzA1 LEU 344 H -0.00 0.19 0.26 -0.55 8.37 8.28 1ixzA1 LEU 344 HA -0.00 0.15 0.97 -0.75 4.35 4.72 1ixzA1 LEU 344 HB2 -0.00 -0.02 0.11 -0.04 1.64 1.69 1ixzA1 LEU 344 HB3 -0.00 -0.03 0.05 -0.04 1.64 1.62 1ixzA1 LEU 344 HG 0.00 0.31 0.00 -0.04 1.64 1.91 1ixzA1 LEU 344 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1ixzA1 LEU 344 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.67 1ixzA1 ALA 345 H -0.00 0.73 0.25 -0.55 8.40 8.84 1ixzA1 ALA 345 HA -0.00 0.12 0.46 -0.75 4.34 4.16 1ixzA1 ALA 345 HB3 -0.00 -0.04 -0.00 -0.04 1.41 1.32 1ixzA1 GLU 346 H -0.00 0.14 0.16 -0.55 8.60 8.35 1ixzA1 GLU 346 HA -0.00 0.17 0.39 -0.75 4.29 4.09 1ixzA1 ASP 347 H -0.00 -0.01 -0.24 -0.55 8.40 7.60 1ixzA1 ASP 347 HA -0.01 0.19 0.43 -0.75 4.63 4.49 1ixzA1 ASP 347 HB2 -0.01 0.04 0.13 -0.04 2.71 2.84 1ixzA1 ASP 347 HB3 -0.00 0.03 0.07 -0.04 2.70 2.75 1ixzA1 VAL 348 H -0.01 0.48 -0.58 -0.55 8.24 7.58 1ixzA1 VAL 348 HA -0.01 -0.07 0.46 -0.75 4.13 3.76 1ixzA1 VAL 348 HB -0.01 0.25 0.06 -0.04 2.12 2.38 1ixzA1 VAL 348 HG13 -0.01 -0.03 -0.27 -0.04 0.97 0.63 1ixzA1 VAL 348 HG23 -0.00 -0.04 -0.13 -0.04 0.95 0.73 1ixzA1 ASP 349 H -0.01 0.18 0.10 -0.55 8.40 8.12 1ixzA1 ASP 349 HA -0.01 0.21 0.87 -0.75 4.63 4.94 1ixzA1 ASP 349 HB2 -0.01 0.17 -0.05 -0.04 2.71 2.78 1ixzA1 ASP 349 HB3 -0.02 -0.01 0.21 -0.04 2.70 2.84 1ixzA1 LEU 350 H -0.01 0.33 0.01 -0.55 8.37 8.15 1ixzA1 LEU 350 HA -0.02 0.11 0.38 -0.75 4.35 4.06 1ixzA1 LEU 350 HB2 -0.01 0.04 0.08 -0.04 1.64 1.70 1ixzA1 LEU 350 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.56 1ixzA1 LEU 350 HG -0.00 0.02 -0.11 -0.04 1.64 1.50 1ixzA1 LEU 350 HD13 -0.01 0.01 -0.15 -0.04 0.93 0.73 1ixzA1 LEU 350 HD23 -0.00 0.03 -0.08 -0.04 0.89 0.80 1ixzA1 ALA 351 H -0.02 0.11 -0.17 -0.55 8.40 7.78 1ixzA1 ALA 351 HA -0.02 0.11 0.44 -0.75 4.34 4.11 1ixzA1 ALA 351 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1ixzA1 LEU 352 H -0.02 0.08 -0.24 -0.55 8.37 7.65 1ixzA1 LEU 352 HA -0.03 0.07 0.41 -0.75 4.35 4.05 1ixzA1 LEU 352 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.63 1ixzA1 LEU 352 HB3 -0.02 0.11 0.12 -0.04 1.64 1.80 1ixzA1 LEU 352 HG -0.03 0.03 -0.18 -0.04 1.64 1.42 1ixzA1 LEU 352 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1ixzA1 LEU 352 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1ixzA1 LEU 353 H -0.04 0.40 -0.21 -0.55 8.37 7.97 1ixzA1 LEU 353 HA -0.07 0.05 0.26 -0.75 4.35 3.83 1ixzA1 LEU 353 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 1ixzA1 LEU 353 HB3 -0.05 0.09 -0.03 -0.04 1.64 1.60 1ixzA1 LEU 353 HG -0.05 -0.05 -0.08 -0.04 1.64 1.42 1ixzA1 LEU 353 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.75 1ixzA1 LEU 353 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 1ixzA1 ALA 354 H -0.04 0.41 -0.34 -0.55 8.40 7.88 1ixzA1 ALA 354 HA -0.07 0.04 0.31 -0.75 4.34 3.86 1ixzA1 ALA 354 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 1ixzA1 LYS 355 H -0.04 0.41 -0.15 -0.55 8.42 8.08 1ixzA1 LYS 355 HA -0.03 -0.07 0.39 -0.75 4.32 3.86 1ixzA1 LYS 355 HB2 -0.03 0.12 0.15 -0.04 1.87 2.06 1ixzA1 LYS 355 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.73 1ixzA1 LYS 355 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.35 1ixzA1 LYS 355 HG3 -0.02 0.20 0.09 -0.04 1.46 1.68 1ixzA1 LYS 355 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 1ixzA1 LYS 355 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.48 1ixzA1 LYS 355 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1ixzA1 LYS 355 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 1ixzA1 ARG 356 H -0.08 0.47 -0.33 -0.55 8.46 7.97 1ixzA1 ARG 356 HA -0.06 0.12 0.76 -0.75 4.34 4.40 1ixzA1 ARG 356 HB2 -0.09 0.03 0.04 -0.04 1.90 1.84 1ixzA1 ARG 356 HB3 -0.07 -0.04 0.15 -0.04 1.80 1.80 1ixzA1 ARG 356 HG2 -0.04 -0.04 -0.16 -0.04 1.67 1.38 1ixzA1 ARG 356 HG3 -0.05 0.16 -0.02 -0.04 1.67 1.72 1ixzA1 ARG 356 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1ixzA1 ARG 356 HD3 -0.04 -0.03 -0.04 -0.04 3.22 3.08 1ixzA1 THR 357 H -0.15 0.32 -0.52 -0.55 8.28 7.38 1ixzA1 THR 357 HA -0.53 0.21 0.89 -0.75 4.39 4.21 1ixzA1 THR 357 HB -1.19 -0.14 0.15 -0.04 4.32 3.11 1ixzA1 THR 357 HG23 -0.60 0.02 -0.14 -0.04 1.22 0.47 1ixzA1 PRO 358 HA 0.04 0.02 0.51 -0.51 4.44 4.50 1ixzA1 PRO 358 HB2 0.03 -0.02 0.02 -0.04 2.28 2.27 1ixzA1 PRO 358 HB3 0.01 0.01 0.12 -0.04 2.02 2.11 1ixzA1 PRO 358 HG2 0.04 0.01 0.05 -0.04 2.03 2.08 1ixzA1 PRO 358 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 1ixzA1 PRO 358 HD2 -0.05 0.20 -0.39 -0.04 3.68 3.41 1ixzA1 PRO 358 HD3 -0.05 0.36 -0.05 -0.04 3.65 3.87 1ixzA1 GLY 359 H 0.08 0.19 0.17 -0.55 8.43 8.32 1ixzA1 GLY 359 HA2 0.06 -0.06 0.36 -0.51 4.01 3.86 1ixzA1 GLY 359 HA3 0.10 0.15 0.64 -0.51 4.01 4.39 1ixzA1 PHE 360 H 0.37 0.42 -0.39 -0.55 8.34 8.19 1ixzA1 PHE 360 HA -0.00 0.00 0.50 -0.75 4.62 4.36 1ixzA1 PHE 360 HB2 -0.00 0.31 0.15 -0.04 3.15 3.57 1ixzA1 PHE 360 HB3 -0.01 -0.10 -0.04 -0.04 3.06 2.88 1ixzA1 PHE 360 HD2 -0.01 -0.04 -0.24 -0.04 7.28 6.95 1ixzA1 PHE 360 HE2 -0.01 0.05 -0.01 -0.04 7.38 7.37 1ixzA1 PHE 360 HZ -0.01 0.12 0.01 -0.04 7.32 7.41 1ixzA1 VAL 361 H -0.01 0.05 0.25 -0.55 8.24 7.98 1ixzA1 VAL 361 HA 0.05 0.27 0.93 -0.75 4.13 4.63 1ixzA1 VAL 361 HB 0.01 0.12 0.18 -0.04 2.12 2.39 1ixzA1 VAL 361 HG13 0.00 0.04 -0.02 -0.04 0.97 0.95 1ixzA1 VAL 361 HG23 -0.04 -0.07 0.07 -0.04 0.95 0.87 1ixzA1 GLY 362 H 0.03 0.77 0.38 -0.55 8.43 9.07 1ixzA1 GLY 362 HA2 0.05 0.07 0.36 -0.51 4.01 3.99 1ixzA1 GLY 362 HA3 0.04 -0.03 0.44 -0.51 4.01 3.95 1ixzA1 ALA 363 H -0.00 0.12 -0.24 -0.55 8.40 7.73 1ixzA1 ALA 363 HA -0.05 0.09 0.50 -0.75 4.34 4.13 1ixzA1 ALA 363 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1ixzA1 ASP 364 H -0.02 0.13 -0.05 -0.55 8.40 7.91 1ixzA1 ASP 364 HA -0.04 0.09 0.42 -0.75 4.63 4.35 1ixzA1 ASP 364 HB2 0.08 0.05 0.14 -0.04 2.71 2.94 1ixzA1 ASP 364 HB3 -0.29 0.14 0.09 -0.04 2.70 2.60 1ixzA1 LEU 365 H 0.09 0.38 -0.21 -0.55 8.37 8.09 1ixzA1 LEU 365 HA 0.11 0.09 0.39 -0.75 4.35 4.19 1ixzA1 LEU 365 HB2 0.05 0.05 -0.02 -0.04 1.64 1.68 1ixzA1 LEU 365 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 1ixzA1 LEU 365 HG 0.17 0.06 -0.16 -0.04 1.64 1.67 1ixzA1 LEU 365 HD13 0.06 0.00 -0.13 -0.04 0.93 0.83 1ixzA1 LEU 365 HD23 0.04 0.02 -0.09 -0.04 0.89 0.82 1ixzA1 GLU 366 H -0.08 0.36 -0.26 -0.55 8.60 8.07 1ixzA1 GLU 366 HA -0.27 0.07 0.48 -0.75 4.29 3.82 1ixzA1 ASN 367 H -0.04 0.60 -0.03 -0.55 8.53 8.51 1ixzA1 ASN 367 HA -0.03 -0.00 0.47 -0.75 4.76 4.44 1ixzA1 ASN 367 HB2 -0.01 0.10 0.13 -0.04 2.88 3.06 1ixzA1 ASN 367 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 1ixzA1 ASN 367 HD21 -0.04 -0.09 0.00 -0.04 7.03 6.87 1ixzA1 ASN 367 HD22 -0.04 0.41 0.08 -0.04 7.74 8.14 1ixzA1 LEU 368 H 0.03 0.41 -0.36 -0.55 8.37 7.90 1ixzA1 LEU 368 HA 0.04 0.15 0.30 -0.75 4.35 4.09 1ixzA1 LEU 368 HB2 0.13 0.20 0.11 -0.04 1.64 2.03 1ixzA1 LEU 368 HB3 0.04 0.05 0.10 -0.04 1.64 1.79 1ixzA1 LEU 368 HG 0.06 0.02 -0.26 -0.04 1.64 1.41 1ixzA1 LEU 368 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1ixzA1 LEU 368 HD23 0.00 -0.02 -0.24 -0.04 0.89 0.59 1ixzA1 LEU 369 H 0.00 0.45 -0.18 -0.55 8.37 8.10 1ixzA1 LEU 369 HA 0.01 -0.02 0.37 -0.75 4.35 3.95 1ixzA1 LEU 369 HB2 -0.00 0.13 0.12 -0.04 1.64 1.84 1ixzA1 LEU 369 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 1ixzA1 LEU 369 HG 0.02 0.08 0.04 -0.04 1.64 1.75 1ixzA1 LEU 369 HD13 0.07 0.02 -0.18 -0.04 0.93 0.80 1ixzA1 LEU 369 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1ixzA1 ASN 370 H -0.01 0.55 -0.11 -0.55 8.53 8.41 1ixzA1 ASN 370 HA 0.00 0.05 0.41 -0.75 4.76 4.46 1ixzA1 ASN 370 HB2 -0.02 0.07 0.11 -0.04 2.88 3.00 1ixzA1 ASN 370 HB3 -0.01 0.03 0.12 -0.04 2.79 2.89 1ixzA1 ASN 370 HD21 -0.00 -0.02 -0.08 -0.04 7.03 6.88 1ixzA1 ASN 370 HD22 -0.01 0.04 -0.14 -0.04 7.74 7.59 1ixzA1 GLU 371 H 0.00 0.77 -0.16 -0.55 8.60 8.67 1ixzA1 GLU 371 HA 0.00 -0.03 0.45 -0.75 4.29 3.96 1ixzA1 GLU 371 HB2 0.01 0.23 0.19 -0.04 2.09 2.48 1ixzA1 GLU 371 HB3 0.01 -0.09 0.05 -0.04 1.99 1.92 1ixzA1 GLU 371 HG2 -0.00 0.01 0.09 -0.04 2.34 2.41 1ixzA1 GLU 371 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 1ixzA1 ALA 372 H 0.01 0.45 -0.37 -0.55 8.40 7.93 1ixzA1 ALA 372 HA 0.00 0.01 0.46 -0.75 4.34 4.06 1ixzA1 ALA 372 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 1ixzA1 ALA 373 H 0.00 0.66 -0.11 -0.55 8.40 8.40 1ixzA1 ALA 373 HA 0.00 -0.03 0.36 -0.75 4.34 3.92 1ixzA1 ALA 373 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1ixzA1 LEU 374 H 0.00 0.59 -0.15 -0.55 8.37 8.27 1ixzA1 LEU 374 HA 0.00 0.04 0.44 -0.75 4.35 4.07 1ixzA1 LEU 374 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 1ixzA1 LEU 374 HB3 0.00 -0.05 -0.03 -0.04 1.64 1.52 1ixzA1 LEU 374 HG 0.00 0.15 0.02 -0.04 1.64 1.76 1ixzA1 LEU 374 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1ixzA1 LEU 374 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1ixzA1 LEU 375 H 0.00 0.52 -0.18 -0.55 8.37 8.16 1ixzA1 LEU 375 HA 0.00 0.01 0.42 -0.75 4.35 4.03 1ixzA1 ALA 376 H 0.00 0.55 -0.10 -0.55 8.40 8.30 1ixzA1 ALA 376 HA 0.00 -0.05 0.34 -0.75 4.34 3.88 1ixzA1 ALA 376 HB3 0.00 0.00 -0.06 -0.04 1.41 1.31 1ixzA1 ALA 377 H 0.00 0.43 -0.39 -0.55 8.40 7.89 1ixzA1 ALA 377 HA 0.00 0.11 0.45 -0.75 4.34 4.14 1ixzA1 ALA 377 HB3 0.00 -0.00 0.11 -0.04 1.41 1.47 1ixzA1 ARG 378 H 0.00 0.78 -0.00 -0.55 8.46 8.68 1ixzA1 ARG 378 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1ixzA1 ARG 378 HB2 0.00 0.20 0.18 -0.04 1.90 2.24 1ixzA1 ARG 378 HB3 0.00 -0.02 0.12 -0.04 1.80 1.86 1ixzA1 ARG 378 HG2 0.00 -0.02 0.02 -0.04 1.67 1.63 1ixzA1 ARG 378 HG3 0.00 -0.03 0.05 -0.04 1.67 1.66 1ixzA1 ARG 378 HD2 0.00 -0.00 -0.02 -0.04 3.22 3.16 1ixzA1 ARG 378 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1ixzA1 GLU 379 H 0.00 0.65 0.00 -0.55 8.60 8.71 1ixzA1 GLU 379 HA 0.00 0.03 0.40 -0.75 4.29 3.97 1ixzA1 GLU 379 HB2 0.00 0.02 0.08 -0.04 2.09 2.15 1ixzA1 GLU 379 HB3 0.00 -0.07 0.16 -0.04 1.99 2.04 1ixzA1 GLU 379 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1ixzA1 GLU 379 HG3 0.00 0.13 0.09 -0.04 2.34 2.53 1ixzA1 GLY 380 H 0.00 0.29 -1.33 -0.55 8.43 6.84 1ixzA1 GLY 380 HA2 0.00 0.10 0.28 -0.51 4.01 3.88 1ixzA1 GLY 380 HA3 0.00 -0.06 0.35 -0.51 4.01 3.79 1ixzA1 ARG 381 H 0.00 0.52 -0.21 -0.55 8.46 8.21 1ixzA1 ARG 381 HA 0.00 0.03 0.58 -0.75 4.34 4.19 1ixzA1 ARG 381 HB2 0.00 0.07 0.11 -0.04 1.90 2.03 1ixzA1 ARG 381 HB3 0.00 -0.06 -0.05 -0.04 1.80 1.65 1ixzA1 ARG 381 HG2 -0.00 -0.05 0.07 -0.04 1.67 1.65 1ixzA1 ARG 381 HG3 -0.00 -0.02 0.10 -0.04 1.67 1.71 1ixzA1 ARG 381 HD2 -0.00 -0.08 0.02 -0.04 3.22 3.12 1ixzA1 ARG 381 HD3 0.00 0.14 -0.03 -0.04 3.22 3.30 1ixzA1 ARG 382 H 0.00 0.04 0.16 -0.55 8.46 8.11 1ixzA1 ARG 382 HA 0.00 0.26 0.74 -0.75 4.34 4.59 1ixzA1 LYS 383 H 0.00 0.10 -0.04 -0.55 8.42 7.92 1ixzA1 LYS 383 HA 0.00 0.31 0.68 -0.75 4.32 4.56 1ixzA1 LYS 383 HB2 -0.00 -0.11 -0.12 -0.04 1.87 1.60 1ixzA1 LYS 383 HB3 -0.00 -0.06 -0.29 -0.04 1.79 1.40 1ixzA1 LYS 383 HG2 -0.00 0.04 -0.27 -0.04 1.46 1.19 1ixzA1 LYS 383 HG3 -0.00 0.10 -0.42 -0.04 1.46 1.09 1ixzA1 LYS 383 HD2 -0.00 -0.05 -0.12 -0.04 1.69 1.47 1ixzA1 LYS 383 HD3 -0.00 -0.13 -0.18 -0.04 1.68 1.33 1ixzA1 LYS 383 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1ixzA1 LYS 383 HE3 -0.00 0.12 -0.10 -0.04 2.99 2.97 1ixzA1 ILE 384 H 0.00 0.91 0.28 -0.55 8.25 8.89 1ixzA1 ILE 384 HA 0.00 0.04 0.61 -0.75 4.18 4.08 1ixzA1 ILE 384 HB 0.00 0.01 0.09 -0.04 1.89 1.95 1ixzA1 ILE 384 HG12 0.00 0.01 -0.14 -0.04 1.49 1.32 1ixzA1 ILE 384 HG13 0.00 0.11 0.00 -0.04 1.21 1.28 1ixzA1 ILE 384 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 1ixzA1 ILE 384 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 1ixzA1 THR 385 H -0.00 0.15 0.19 -0.55 8.28 8.07 1ixzA1 THR 385 HA -0.00 0.15 0.75 -0.75 4.39 4.53 1ixzA1 THR 385 HB -0.00 -0.07 0.14 -0.04 4.32 4.34 1ixzA1 THR 385 HG23 -0.00 0.08 -0.02 -0.04 1.22 1.24 1ixzA1 MET 386 H -0.01 0.18 0.05 -0.55 8.47 8.14 1ixzA1 MET 386 HA -0.01 0.12 0.38 -0.75 4.52 4.25 1ixzA1 MET 386 HB2 -0.01 0.16 -0.09 -0.04 2.15 2.18 1ixzA1 MET 386 HB3 -0.01 -0.01 0.04 -0.04 2.03 2.01 1ixzA1 MET 386 HG2 -0.01 0.10 0.04 -0.04 2.63 2.72 1ixzA1 MET 386 HG3 -0.01 0.01 -0.07 -0.04 2.56 2.44 1ixzA1 MET 386 HE3 -0.03 0.05 -0.03 -0.04 2.10 2.05 1ixzA1 LYS 387 H -0.01 0.07 -0.12 -0.55 8.42 7.81 1ixzA1 LYS 387 HA -0.01 0.13 0.41 -0.75 4.32 4.11 1ixzA1 LYS 387 HB2 -0.00 -0.06 0.06 -0.04 1.87 1.83 1ixzA1 LYS 387 HB3 -0.00 0.09 -0.06 -0.04 1.79 1.78 1ixzA1 LYS 387 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 1ixzA1 LYS 387 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1ixzA1 LYS 387 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.64 1ixzA1 LYS 387 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 1ixzA1 LYS 387 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 1ixzA1 LYS 387 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 1ixzA1 ASP 388 H -0.00 0.02 -0.33 -0.55 8.40 7.53 1ixzA1 ASP 388 HA 0.00 0.09 0.41 -0.75 4.63 4.38 1ixzA1 ASP 388 HB2 -0.00 0.13 0.12 -0.04 2.71 2.92 1ixzA1 ASP 388 HB3 0.00 0.11 0.08 -0.04 2.70 2.86 1ixzA1 LEU 389 H -0.00 0.31 -0.29 -0.55 8.37 7.84 1ixzA1 LEU 389 HA -0.00 0.10 0.37 -0.75 4.35 4.07 1ixzA1 LEU 389 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 1ixzA1 LEU 389 HB3 -0.02 0.00 -0.06 -0.04 1.64 1.53 1ixzA1 LEU 389 HG -0.00 0.08 -0.05 -0.04 1.64 1.63 1ixzA1 LEU 389 HD13 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1ixzA1 LEU 389 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.75 1ixzA1 GLU 390 H -0.01 0.35 -0.20 -0.55 8.60 8.20 1ixzA1 GLU 390 HA -0.02 0.08 0.45 -0.75 4.29 4.05 1ixzA1 GLU 390 HB2 -0.01 0.04 0.16 -0.04 2.09 2.24 1ixzA1 GLU 390 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1ixzA1 GLU 390 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 1ixzA1 GLU 390 HG3 -0.02 0.24 0.05 -0.04 2.34 2.58 1ixzA1 GLU 391 H 0.00 0.51 -0.15 -0.55 8.60 8.41 1ixzA1 GLU 391 HA 0.01 0.03 0.47 -0.75 4.29 4.05 1ixzA1 ALA 392 H 0.01 0.52 -0.15 -0.55 8.40 8.23 1ixzA1 ALA 392 HA 0.02 0.02 0.38 -0.75 4.34 4.01 1ixzA1 ALA 392 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 1ixzA1 ALA 393 H 0.03 0.21 -0.64 -0.55 8.40 7.45 1ixzA1 ALA 393 HA 0.13 -0.02 0.31 -0.75 4.34 4.01 1ixzA1 ALA 393 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 1ixzA1 SER 393 H 0.05 0.23 -0.37 -0.55 8.46 7.84 1ixzA1 SER 393 HA 0.08 0.21 0.77 -0.75 4.49 4.79 1ixzA1 SER 393 HB2 0.03 -0.04 0.05 -0.04 3.95 3.95 1ixzA1 SER 393 HB3 0.06 0.00 -0.06 -0.04 3.93 3.89