============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 12 0.840 53.882 69.075 116.283 -99.200 -91.000 PHE 46 1.000 63.256 36.700 123.139 -99.200 -91.000 TRP 50 1.040 66.988 48.603 132.689 -99.200 -91.000 TRP6 50 1.020 68.253 49.125 134.606 -99.200 -91.000 TRP 54 1.040 67.183 62.656 125.307 -99.200 -91.000 TRP6 54 1.020 66.366 64.650 124.334 -99.200 -91.000 PHE 64 1.000 65.972 43.487 122.945 -99.200 -91.000 TRP 72 1.040 68.383 45.862 119.289 -99.200 -91.000 TRP6 72 1.020 69.771 46.164 117.397 -99.200 -91.000 PHE 73 1.000 67.585 43.031 111.822 -99.200 -91.000 TYR 79 0.840 58.023 49.119 117.696 -99.200 -91.000 HIS 86 0.900 46.679 52.967 115.205 -99.200 -91.000 PHE 92 1.000 62.063 52.897 116.727 -99.200 -91.000 TRP 103 1.040 82.038 41.961 127.538 -99.200 -91.000 TRP6 103 1.020 80.931 41.830 129.617 -99.200 -91.000 TRP 107 1.040 70.712 50.102 125.714 -99.200 -91.000 TRP6 107 1.020 70.766 52.148 126.879 -99.200 -91.000 TYR 112 0.840 57.458 55.542 132.384 -99.200 -91.000 HIS 113 0.900 52.470 55.024 126.932 -99.200 -91.000 HIS 115 0.900 47.436 55.172 134.190 -99.200 -91.000 PHE 119 1.000 49.789 40.620 135.155 -99.200 -91.000 TYR 121 0.840 44.349 50.661 134.006 -99.200 -91.000 TYR 125 0.840 44.466 52.052 139.272 -99.200 -91.000 HIS 145 0.900 47.951 51.158 111.479 -99.200 -91.000 HIS 147 0.900 45.780 40.997 112.803 -99.200 -91.000 HIS 157 0.900 52.061 41.145 119.464 -99.200 -91.000 HIS 184 0.900 51.132 37.981 102.927 -99.200 -91.000 HIS 194 0.900 59.056 28.360 111.908 -99.200 -91.000 TYR 201 0.840 47.462 35.671 127.409 -99.200 -91.000 HIS 215 0.900 46.619 29.247 102.939 -99.200 -91.000 PHE 216 1.000 50.247 37.917 107.483 -99.200 -91.000 PHE 219 1.000 51.737 32.870 110.689 -99.200 -91.000 TYR 225 0.840 42.573 31.328 121.731 -99.200 -91.000 PHE 231 1.000 38.511 42.825 123.132 -99.200 -91.000 TRP 232 1.040 37.337 35.620 130.837 -99.200 -91.000 TRP6 232 1.020 38.924 35.247 132.535 -99.200 -91.000 HIS 244 0.900 35.310 44.488 141.624 -99.200 -91.000 TYR 247 0.840 44.738 39.803 136.046 -99.200 -91.000 TYR 251 0.840 42.348 28.959 128.563 -99.200 -91.000 TYR 252 0.840 40.618 31.860 137.428 -99.200 -91.000 TRP 281 1.040 31.018 39.430 132.902 -99.200 -91.000 TRP6 281 1.020 32.924 38.611 131.790 -99.200 -91.000 TRP 298 1.040 37.931 33.356 123.599 -99.200 -91.000 TRP6 298 1.020 36.847 33.558 125.682 -99.200 -91.000 TYR 299 0.840 32.878 30.960 116.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kcfB1 ILE 171 HA 0.09 -0.11 0.18 -0.75 4.18 3.58 3kcfB1 ILE 171 HB 0.21 0.00 0.00 -0.04 1.89 2.06 3kcfB1 ILE 171 HG12 0.06 -0.04 -0.01 -0.04 1.49 1.46 3kcfB1 ILE 171 HG13 0.09 -0.02 -0.01 -0.04 1.21 1.23 3kcfB1 ILE 171 HG23 0.33 0.02 -0.20 -0.04 0.93 1.04 3kcfB1 ILE 171 HD13 0.09 0.01 -0.10 -0.04 0.88 0.83 3kcfB1 SER 172 H 0.07 0.03 0.06 -0.55 8.46 8.08 3kcfB1 SER 172 HA 0.04 0.18 0.63 -0.75 4.49 4.59 3kcfB1 SER 172 HB2 0.03 -0.06 0.14 -0.04 3.95 4.02 3kcfB1 SER 172 HB3 0.04 0.01 0.06 -0.04 3.93 4.00 3kcfB1 GLU 173 H 0.02 0.08 0.15 -0.55 8.60 8.31 3kcfB1 GLU 173 HA -0.01 0.07 0.41 -0.75 4.29 4.01 3kcfB1 GLU 173 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 3kcfB1 GLU 173 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 3kcfB1 GLU 173 HG2 -0.01 0.01 0.05 -0.04 2.34 2.36 3kcfB1 GLU 173 HG3 -0.01 0.05 0.08 -0.04 2.34 2.42 3kcfB1 GLY 174 H -0.02 0.14 0.15 -0.55 8.43 8.16 3kcfB1 GLY 174 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 3kcfB1 GLY 174 HA3 0.01 0.08 0.43 -0.51 4.01 4.02 3kcfB1 THR 175 H 0.06 0.37 -0.57 -0.55 8.28 7.60 3kcfB1 THR 175 HA 0.09 -0.01 0.43 -0.75 4.39 4.15 3kcfB1 THR 175 HB 0.25 0.07 -0.05 -0.04 4.32 4.55 3kcfB1 THR 175 HG23 0.17 -0.01 -0.09 -0.04 1.22 1.24 3kcfB1 THR 176 H 0.15 0.08 0.21 -0.55 8.28 8.17 3kcfB1 THR 176 HA 0.36 0.34 0.93 -0.75 4.39 5.25 3kcfB1 THR 176 HB 0.14 -0.04 0.17 -0.04 4.32 4.55 3kcfB1 THR 176 HG23 0.06 0.08 -0.08 -0.04 1.22 1.24 3kcfB1 LEU 177 H 0.38 0.27 0.15 -0.55 8.37 8.63 3kcfB1 LEU 177 HA -0.10 0.12 0.37 -0.75 4.35 3.99 3kcfB1 LEU 177 HB2 0.28 0.12 0.14 -0.04 1.64 2.14 3kcfB1 LEU 177 HB3 0.11 -0.05 0.11 -0.04 1.64 1.77 3kcfB1 LEU 177 HG -0.03 -0.03 -0.10 -0.04 1.64 1.44 3kcfB1 LEU 177 HD13 -0.30 0.01 -0.03 -0.04 0.93 0.56 3kcfB1 LEU 177 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 3kcfB1 LYS 178 H 0.10 0.11 -0.09 -0.55 8.42 7.99 3kcfB1 LYS 178 HA 0.06 0.08 0.36 -0.75 4.32 4.06 3kcfB1 LYS 178 HB2 0.06 -0.06 0.09 -0.04 1.87 1.92 3kcfB1 LYS 178 HB3 0.04 0.08 -0.05 -0.04 1.79 1.82 3kcfB1 LYS 178 HG2 0.04 0.05 0.04 -0.04 1.46 1.55 3kcfB1 LYS 178 HG3 0.05 0.04 0.05 -0.04 1.46 1.56 3kcfB1 LYS 178 HD2 0.06 -0.06 0.03 -0.04 1.69 1.67 3kcfB1 LYS 178 HD3 0.07 -0.03 0.09 -0.04 1.68 1.77 3kcfB1 LYS 178 HE2 0.05 0.01 0.05 -0.04 2.99 3.06 3kcfB1 LYS 178 HE3 0.04 0.03 0.05 -0.04 2.99 3.07 3kcfB1 ASP 179 H 0.08 0.03 -0.30 -0.55 8.40 7.66 3kcfB1 ASP 179 HA 0.05 0.05 0.35 -0.75 4.63 4.33 3kcfB1 ASP 179 HB2 0.09 0.02 0.22 -0.04 2.71 3.00 3kcfB1 ASP 179 HB3 0.07 0.06 -0.03 -0.04 2.70 2.76 3kcfB1 LEU 180 H 0.03 0.39 -0.18 -0.55 8.37 8.07 3kcfB1 LEU 180 HA 0.02 0.04 0.48 -0.75 4.35 4.13 3kcfB1 LEU 180 HB2 -0.11 0.09 0.15 -0.04 1.64 1.73 3kcfB1 LEU 180 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.49 3kcfB1 LEU 180 HG -0.04 0.09 -0.04 -0.04 1.64 1.61 3kcfB1 LEU 180 HD13 -0.35 -0.00 -0.09 -0.04 0.93 0.45 3kcfB1 LEU 180 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 3kcfB1 ILE 181 H 0.01 0.69 0.06 -0.55 8.25 8.46 3kcfB1 ILE 181 HA 0.00 0.04 0.36 -0.75 4.18 3.83 3kcfB1 ILE 181 HB 0.05 0.05 0.16 -0.04 1.89 2.11 3kcfB1 ILE 181 HG12 -0.02 0.03 0.01 -0.04 1.49 1.47 3kcfB1 ILE 181 HG13 -0.03 0.11 0.02 -0.04 1.21 1.27 3kcfB1 ILE 181 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.77 3kcfB1 ILE 181 HD13 0.01 -0.04 -0.08 -0.04 0.88 0.73 3kcfB1 TYR 182 H 0.17 0.70 -0.13 -0.55 8.29 8.47 3kcfB1 TYR 182 HA 0.01 -0.02 0.39 -0.75 4.56 4.19 3kcfB1 TYR 182 HB2 0.01 -0.04 0.07 -0.04 3.06 3.06 3kcfB1 TYR 182 HB3 0.01 0.13 0.08 -0.04 2.98 3.16 3kcfB1 TYR 182 HD2 0.01 0.03 -0.15 -0.04 7.15 6.99 3kcfB1 TYR 182 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 3kcfB1 ASP 183 H 0.12 0.35 -0.36 -0.55 8.40 7.96 3kcfB1 ASP 183 HA 0.05 0.04 0.42 -0.75 4.63 4.38 3kcfB1 ASP 183 HB2 0.06 0.11 0.25 -0.04 2.71 3.08 3kcfB1 ASP 183 HB3 0.04 -0.07 -0.03 -0.04 2.70 2.60 3kcfB1 MET 184 H 0.00 0.53 0.02 -0.55 8.47 8.47 3kcfB1 MET 184 HA -0.01 -0.07 0.44 -0.75 4.52 4.13 3kcfB1 MET 184 HB2 0.00 0.04 -0.09 -0.04 2.15 2.07 3kcfB1 MET 184 HB3 0.00 -0.05 0.00 -0.04 2.03 1.94 3kcfB1 MET 184 HG2 -0.00 0.18 0.15 -0.04 2.63 2.92 3kcfB1 MET 184 HG3 -0.00 0.04 -0.12 -0.04 2.56 2.44 3kcfB1 MET 184 HE3 0.07 0.01 -0.07 -0.04 2.10 2.07 3kcfB1 THR 185 H -0.06 0.37 -0.31 -0.55 8.28 7.72 3kcfB1 THR 185 HA -0.06 0.06 0.30 -0.75 4.39 3.94 3kcfB1 THR 185 HB -0.24 0.04 0.23 -0.04 4.32 4.31 3kcfB1 THR 185 HG23 -0.12 -0.00 -0.07 -0.04 1.22 0.98 3kcfB1 THR 186 H -0.35 0.32 0.10 -0.55 8.28 7.80 3kcfB1 THR 186 HA -0.14 -0.00 0.30 -0.75 4.39 3.80 3kcfB1 THR 186 HB -0.33 0.05 0.04 -0.04 4.32 4.04 3kcfB1 THR 186 HG23 -0.06 -0.02 0.11 -0.04 1.22 1.21 3kcfB1 SER 187 H -0.08 0.19 -1.24 -0.55 8.46 6.79 3kcfB1 SER 187 HA -0.02 0.09 0.88 -0.75 4.49 4.69 3kcfB1 SER 187 HB2 -0.01 0.07 0.12 -0.04 3.95 4.09 3kcfB1 SER 187 HB3 0.00 -0.10 -0.01 -0.04 3.93 3.79 3kcfB1 GLY 188 H -0.02 0.20 0.22 -0.55 8.43 8.29 3kcfB1 GLY 188 HA2 -0.00 -0.12 0.40 -0.51 4.01 3.78 3kcfB1 GLY 188 HA3 -0.01 0.05 0.46 -0.51 4.01 4.00 3kcfB1 SER 189 H -0.02 0.26 -0.15 -0.55 8.46 8.01 3kcfB1 SER 189 HA -0.01 -0.01 0.38 -0.75 4.49 4.09 3kcfB1 SER 189 HB2 -0.01 0.09 0.16 -0.04 3.95 4.16 3kcfB1 SER 189 HB3 -0.01 -0.12 0.26 -0.04 3.93 4.03 3kcfB1 GLY 190 H -0.01 0.12 -0.21 -0.55 8.43 7.79 3kcfB1 GLY 190 HA2 -0.01 0.15 0.60 -0.51 4.01 4.25 3kcfB1 GLY 190 HA3 -0.01 -0.06 0.30 -0.51 4.01 3.72 3kcfB1 SER 191 H -0.03 0.04 0.07 -0.55 8.46 8.00 3kcfB1 SER 191 HA -0.02 0.20 0.68 -0.75 4.49 4.59 3kcfB1 SER 191 HB2 -0.15 0.04 -0.02 -0.04 3.95 3.78 3kcfB1 SER 191 HB3 -0.07 0.11 -0.58 -0.04 3.93 3.35 3kcfB1 GLY 192 H -0.02 0.08 0.01 -0.55 8.43 7.95 3kcfB1 GLY 192 HA2 0.08 0.19 0.56 -0.51 4.01 4.32 3kcfB1 GLY 192 HA3 0.08 0.01 0.27 -0.51 4.01 3.86 3kcfB1 LEU 193 H 0.10 0.18 0.11 -0.55 8.37 8.21 3kcfB1 LEU 193 HA 0.02 0.19 0.73 -0.75 4.35 4.54 3kcfB1 LEU 193 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.55 3kcfB1 LEU 193 HB3 -0.01 -0.01 0.11 -0.04 1.64 1.70 3kcfB1 LEU 193 HG 0.02 -0.02 -0.08 -0.04 1.64 1.51 3kcfB1 LEU 193 HD13 -0.07 0.04 -0.04 -0.04 0.93 0.82 3kcfB1 LEU 193 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 3kcfB1 PRO 194 HA 0.02 0.10 0.46 -0.51 4.44 4.51 3kcfB1 PRO 194 HB2 0.01 -0.21 0.16 -0.04 2.28 2.20 3kcfB1 PRO 194 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 3kcfB1 PRO 194 HG2 0.01 0.08 0.11 -0.04 2.03 2.19 3kcfB1 PRO 194 HG3 0.01 0.14 0.11 -0.04 2.03 2.24 3kcfB1 PRO 194 HD2 0.00 0.06 0.21 -0.04 3.68 3.91 3kcfB1 PRO 194 HD3 0.01 0.22 0.25 -0.04 3.65 4.09 3kcfB1 LEU 195 H 0.03 0.22 0.22 -0.55 8.37 8.29 3kcfB1 LEU 195 HA 0.05 0.11 0.39 -0.75 4.35 4.16 3kcfB1 LEU 195 HB2 0.03 -0.04 0.14 -0.04 1.64 1.72 3kcfB1 LEU 195 HB3 0.05 0.03 0.04 -0.04 1.64 1.72 3kcfB1 LEU 195 HG 0.06 0.05 0.09 -0.04 1.64 1.79 3kcfB1 LEU 195 HD13 0.02 0.02 0.12 -0.04 0.93 1.06 3kcfB1 LEU 195 HD23 0.04 0.01 0.04 -0.04 0.89 0.93 3kcfB1 LEU 196 H 0.02 0.04 -0.40 -0.55 8.37 7.49 3kcfB1 LEU 196 HA 0.02 0.08 0.40 -0.75 4.35 4.10 3kcfB1 LEU 196 HB2 0.02 -0.01 0.07 -0.04 1.64 1.67 3kcfB1 LEU 196 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 3kcfB1 LEU 196 HG 0.02 0.02 -0.09 -0.04 1.64 1.55 3kcfB1 LEU 196 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 3kcfB1 LEU 196 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84 3kcfB1 VAL 197 H 0.01 0.14 -0.09 -0.55 8.24 7.74 3kcfB1 VAL 197 HA 0.00 0.08 0.38 -0.75 4.13 3.85 3kcfB1 VAL 197 HB -0.01 0.08 0.09 -0.04 2.12 2.24 3kcfB1 VAL 197 HG13 -0.07 0.00 -0.16 -0.04 0.97 0.69 3kcfB1 VAL 197 HG23 0.01 -0.00 0.05 -0.04 0.95 0.97 3kcfB1 GLN 198 H 0.01 0.53 -0.29 -0.55 8.47 8.17 3kcfB1 GLN 198 HA -0.05 0.01 0.35 -0.75 4.36 3.92 3kcfB1 GLN 198 HB2 0.05 0.13 0.19 -0.04 2.15 2.48 3kcfB1 GLN 198 HB3 0.05 -0.06 0.09 -0.04 2.02 2.06 3kcfB1 GLN 198 HG2 0.02 0.12 0.15 -0.04 2.40 2.64 3kcfB1 GLN 198 HG3 0.05 0.03 -0.18 -0.04 2.39 2.24 3kcfB1 GLN 198 HE21 0.15 -0.03 -0.03 -0.04 6.97 7.02 3kcfB1 GLN 198 HE22 0.10 0.47 -0.04 -0.04 7.69 8.18 3kcfB1 ARG 199 H 0.02 0.72 0.01 -0.55 8.46 8.66 3kcfB1 ARG 199 HA -0.00 -0.06 0.35 -0.75 4.34 3.88 3kcfB1 ARG 199 HB2 0.01 -0.03 0.16 -0.04 1.90 2.00 3kcfB1 ARG 199 HB3 0.01 0.11 0.22 -0.04 1.80 2.11 3kcfB1 ARG 199 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.54 3kcfB1 ARG 199 HG3 -0.02 -0.06 -0.18 -0.04 1.67 1.36 3kcfB1 ARG 199 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 3kcfB1 ARG 199 HD3 -0.05 -0.01 0.05 -0.04 3.22 3.18 3kcfB1 THR 200 H 0.01 0.61 -0.22 -0.55 8.28 8.13 3kcfB1 THR 200 HA 0.05 -0.00 0.30 -0.75 4.39 3.98 3kcfB1 THR 200 HB 0.05 0.08 0.08 -0.04 4.32 4.49 3kcfB1 THR 200 HG23 0.15 -0.01 -0.11 -0.04 1.22 1.21 3kcfB1 ILE 201 H -0.03 0.55 -0.26 -0.55 8.25 7.96 3kcfB1 ILE 201 HA 0.04 -0.00 0.28 -0.75 4.18 3.74 3kcfB1 ILE 201 HB -0.14 0.07 0.11 -0.04 1.89 1.88 3kcfB1 ILE 201 HG12 -0.21 0.47 0.02 -0.04 1.49 1.73 3kcfB1 ILE 201 HG13 -0.39 -0.09 -0.11 -0.04 1.21 0.58 3kcfB1 ILE 201 HG23 -0.54 -0.04 -0.22 -0.04 0.93 0.09 3kcfB1 ILE 201 HD13 -0.96 -0.04 -0.12 -0.04 0.88 -0.28 3kcfB1 ALA 202 H 0.01 0.66 -0.06 -0.55 8.40 8.46 3kcfB1 ALA 202 HA 0.20 -0.05 0.18 -0.75 4.34 3.91 3kcfB1 ALA 202 HB3 -0.00 -0.01 -0.09 -0.04 1.41 1.27 3kcfB1 ARG 203 H -0.03 0.65 -0.12 -0.55 8.46 8.40 3kcfB1 ARG 203 HA -0.17 0.01 0.36 -0.75 4.34 3.78 3kcfB1 ARG 203 HB2 -0.03 0.09 0.02 -0.04 1.90 1.94 3kcfB1 ARG 203 HB3 -0.08 -0.06 0.14 -0.04 1.80 1.75 3kcfB1 ARG 203 HG2 -0.24 -0.06 -0.04 -0.04 1.67 1.28 3kcfB1 ARG 203 HG3 -0.13 0.04 0.05 -0.04 1.67 1.58 3kcfB1 ARG 203 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 3kcfB1 ARG 203 HD3 -0.09 -0.03 0.01 -0.04 3.22 3.06 3kcfB1 THR 204 H 0.16 0.45 -0.81 -0.55 8.28 7.54 3kcfB1 THR 204 HA 0.07 0.13 0.93 -0.75 4.39 4.76 3kcfB1 THR 204 HB 0.17 0.25 -0.06 -0.04 4.32 4.63 3kcfB1 THR 204 HG23 0.46 -0.04 -0.04 -0.04 1.22 1.56 3kcfB1 ILE 205 H 0.24 0.36 0.02 -0.55 8.25 8.32 3kcfB1 ILE 205 HA 0.28 0.04 0.55 -0.75 4.18 4.28 3kcfB1 ILE 205 HB 0.38 0.13 0.03 -0.04 1.89 2.39 3kcfB1 ILE 205 HG12 0.31 -0.09 -0.28 -0.04 1.49 1.39 3kcfB1 ILE 205 HG13 0.37 0.24 -0.15 -0.04 1.21 1.63 3kcfB1 ILE 205 HG23 0.15 -0.06 -0.45 -0.04 0.93 0.53 3kcfB1 ILE 205 HD13 0.20 -0.04 -0.25 -0.04 0.88 0.76 3kcfB1 VAL 206 H 0.09 0.68 0.30 -0.55 8.24 8.75 3kcfB1 VAL 206 HA 0.06 0.19 0.95 -0.75 4.13 4.58 3kcfB1 VAL 206 HB 0.01 -0.10 0.20 -0.04 2.12 2.19 3kcfB1 VAL 206 HG13 0.02 0.03 -0.07 -0.04 0.97 0.91 3kcfB1 VAL 206 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.86 3kcfB1 LEU 207 H 0.04 0.18 0.02 -0.55 8.37 8.07 3kcfB1 LEU 207 HA 0.03 -0.02 0.44 -0.75 4.35 4.05 3kcfB1 LEU 207 HB2 -0.08 0.02 0.02 -0.04 1.64 1.56 3kcfB1 LEU 207 HB3 -0.09 -0.03 -0.10 -0.04 1.64 1.38 3kcfB1 LEU 207 HG -0.03 0.07 -0.05 -0.04 1.64 1.59 3kcfB1 LEU 207 HD13 -0.80 -0.01 -0.09 -0.04 0.93 -0.00 3kcfB1 LEU 207 HD23 -0.44 -0.01 -0.18 -0.04 0.89 0.21 3kcfB1 GLN 208 H 0.15 0.51 0.41 -0.55 8.47 8.99 3kcfB1 GLN 208 HA 0.08 0.13 0.73 -0.75 4.36 4.54 3kcfB1 GLN 208 HB2 0.07 0.04 0.16 -0.04 2.15 2.37 3kcfB1 GLN 208 HB3 0.04 -0.02 0.01 -0.04 2.02 2.00 3kcfB1 GLN 208 HG2 0.01 -0.09 -0.15 -0.04 2.40 2.13 3kcfB1 GLN 208 HG3 -0.03 -0.03 -0.14 -0.04 2.39 2.14 3kcfB1 GLN 208 HE21 0.01 -0.04 -0.11 -0.04 6.97 6.79 3kcfB1 GLN 208 HE22 0.02 0.24 -0.09 -0.04 7.69 7.81 3kcfB1 GLU 209 H 0.24 0.31 0.28 -0.55 8.60 8.89 3kcfB1 GLU 209 HA 0.34 0.02 0.37 -0.75 4.29 4.26 3kcfB1 GLU 209 HB2 -0.08 0.04 0.08 -0.04 2.09 2.09 3kcfB1 GLU 209 HB3 0.07 0.14 0.27 -0.04 1.99 2.42 3kcfB1 GLU 209 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 3kcfB1 GLU 209 HG3 0.05 -0.07 -0.65 -0.04 2.34 1.62 3kcfB1 SER 210 H -0.94 0.11 0.15 -0.55 8.46 7.24 3kcfB1 SER 210 HA -1.59 0.07 0.52 -0.75 4.49 2.74 3kcfB1 SER 210 HB2 -1.73 0.02 0.11 -0.04 3.95 2.31 3kcfB1 SER 210 HB3 -0.71 0.02 0.15 -0.04 3.93 3.34 3kcfB1 ILE 211 H -0.42 0.65 0.43 -0.55 8.25 8.37 3kcfB1 ILE 211 HA -0.15 0.17 0.76 -0.75 4.18 4.21 3kcfB1 ILE 211 HB -0.02 -0.02 0.21 -0.04 1.89 2.02 3kcfB1 ILE 211 HG12 -0.05 0.00 -0.20 -0.04 1.49 1.20 3kcfB1 ILE 211 HG13 -0.02 -0.01 -0.21 -0.04 1.21 0.93 3kcfB1 ILE 211 HG23 -0.03 0.04 -0.16 -0.04 0.93 0.74 3kcfB1 ILE 211 HD13 0.14 -0.01 -0.14 -0.04 0.88 0.83 3kcfB1 GLY 212 H -0.24 0.04 0.10 -0.55 8.43 7.78 3kcfB1 GLY 212 HA2 -0.08 0.01 0.38 -0.51 4.01 3.80 3kcfB1 GLY 212 HA3 -0.07 0.21 0.80 -0.51 4.01 4.44 3kcfB1 LYS 213 H -0.07 0.23 0.10 -0.55 8.42 8.11 3kcfB1 LYS 213 HA -0.06 0.11 0.94 -0.75 4.32 4.55 3kcfB1 LYS 213 HB2 -0.07 -0.08 0.06 -0.04 1.87 1.74 3kcfB1 LYS 213 HB3 -0.05 0.03 0.21 -0.04 1.79 1.94 3kcfB1 LYS 213 HG2 -0.03 0.17 -0.15 -0.04 1.46 1.41 3kcfB1 LYS 213 HG3 -0.01 -0.06 -0.12 -0.04 1.46 1.23 3kcfB1 LYS 213 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 3kcfB1 LYS 213 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.59 3kcfB1 LYS 213 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3kcfB1 LYS 213 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 3kcfB1 GLY 214 H -0.05 0.23 0.01 -0.55 8.43 8.07 3kcfB1 GLY 214 HA2 -0.06 0.10 0.47 -0.51 4.01 4.00 3kcfB1 GLY 214 HA3 -0.05 -0.04 0.30 -0.51 4.01 3.72 3kcfB1 ARG 215 H -0.09 0.07 0.08 -0.55 8.46 7.97 3kcfB1 ARG 215 HA -0.25 0.07 0.35 -0.75 4.34 3.75 3kcfB1 ARG 215 HB2 -0.68 0.03 -0.02 -0.04 1.90 1.18 3kcfB1 ARG 215 HB3 -0.19 0.00 0.09 -0.04 1.80 1.67 3kcfB1 ARG 215 HG2 -0.03 -0.06 0.12 -0.04 1.67 1.66 3kcfB1 ARG 215 HG3 0.07 -0.00 0.02 -0.04 1.67 1.71 3kcfB1 ARG 215 HD2 0.13 -0.01 0.00 -0.04 3.22 3.30 3kcfB1 ARG 215 HD3 0.08 0.01 -0.02 -0.04 3.22 3.26 3kcfB1 PHE 216 H -0.01 0.14 -0.13 -0.55 8.34 7.78 3kcfB1 PHE 216 HA 0.04 0.14 0.88 -0.75 4.62 4.92 3kcfB1 PHE 216 HB2 0.11 -0.02 0.02 -0.04 3.15 3.22 3kcfB1 PHE 216 HB3 0.24 -0.07 0.00 -0.04 3.06 3.18 3kcfB1 PHE 216 HD2 0.13 -0.04 -0.02 -0.04 7.28 7.31 3kcfB1 PHE 216 HE2 0.09 0.02 -0.07 -0.04 7.38 7.38 3kcfB1 PHE 216 HZ 0.08 0.06 -0.07 -0.04 7.32 7.35 3kcfB1 GLY 217 H 0.10 0.03 0.07 -0.55 8.43 8.08 3kcfB1 GLY 217 HA2 0.01 -0.02 0.45 -0.51 4.01 3.93 3kcfB1 GLY 217 HA3 -0.32 0.07 0.11 -0.51 4.01 3.36 3kcfB1 GLU 218 H 0.05 0.42 0.27 -0.55 8.60 8.79 3kcfB1 GLU 218 HA -0.02 0.09 0.85 -0.75 4.29 4.45 3kcfB1 GLU 218 HB2 0.17 -0.01 0.14 -0.04 2.09 2.34 3kcfB1 GLU 218 HB3 0.39 -0.00 -0.01 -0.04 1.99 2.32 3kcfB1 GLU 218 HG2 -0.23 -0.01 -0.04 -0.04 2.34 2.02 3kcfB1 GLU 218 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.21 3kcfB1 VAL 219 H -0.08 0.92 0.45 -0.55 8.24 8.97 3kcfB1 VAL 219 HA 0.09 0.20 1.10 -0.75 4.13 4.76 3kcfB1 VAL 219 HB -0.03 0.05 0.11 -0.04 2.12 2.20 3kcfB1 VAL 219 HG13 0.05 -0.02 -0.21 -0.04 0.97 0.75 3kcfB1 VAL 219 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.80 3kcfB1 TRP 220 H 0.23 0.92 0.41 -0.55 7.97 8.99 3kcfB1 TRP 220 HA -0.04 0.10 1.08 -0.75 4.62 5.02 3kcfB1 TRP 220 HB2 -0.20 0.04 0.01 -0.04 3.23 3.04 3kcfB1 TRP 220 HB3 -0.10 0.06 -0.12 -0.04 3.23 3.04 3kcfB1 TRP 220 HD1 -0.16 0.10 -0.38 -0.04 7.22 6.73 3kcfB1 TRP 220 HE1 -0.07 -0.01 -0.09 -0.04 10.20 9.98 3kcfB1 TRP 220 HE3 -0.05 0.03 -0.27 -0.04 7.59 7.26 3kcfB1 TRP 220 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.38 3kcfB1 TRP 220 HZ3 -0.01 0.12 -0.12 -0.04 7.13 7.07 3kcfB1 TRP 220 HH2 0.01 0.05 -0.02 -0.04 7.19 7.18 3kcfB1 ARG 221 H 0.15 0.47 0.28 -0.55 8.46 8.80 3kcfB1 ARG 221 HA 0.12 0.17 0.87 -0.75 4.34 4.76 3kcfB1 ARG 221 HB2 0.17 0.01 0.10 -0.04 1.90 2.14 3kcfB1 ARG 221 HB3 0.05 0.04 0.23 -0.04 1.80 2.08 3kcfB1 ARG 221 HG2 -0.12 -0.04 -0.21 -0.04 1.67 1.27 3kcfB1 ARG 221 HG3 -0.48 0.02 0.09 -0.04 1.67 1.25 3kcfB1 ARG 221 HD2 -0.29 -0.02 -0.01 -0.04 3.22 2.86 3kcfB1 ARG 221 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 3kcfB1 GLY 222 H -0.02 0.80 0.43 -0.55 8.43 9.10 3kcfB1 GLY 222 HA2 0.04 0.07 0.79 -0.51 4.01 4.40 3kcfB1 GLY 222 HA3 0.04 0.01 0.15 -0.51 4.01 3.70 3kcfB1 LYS 223 H 0.05 0.59 0.19 -0.55 8.42 8.69 3kcfB1 LYS 223 HA 0.04 0.35 0.98 -0.75 4.32 4.94 3kcfB1 LYS 223 HB2 -0.00 0.03 0.04 -0.04 1.87 1.90 3kcfB1 LYS 223 HB3 -0.01 -0.14 -0.25 -0.04 1.79 1.35 3kcfB1 LYS 223 HG2 -0.05 0.04 -0.33 -0.04 1.46 1.08 3kcfB1 LYS 223 HG3 -0.04 -0.09 -0.37 -0.04 1.46 0.92 3kcfB1 LYS 223 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 3kcfB1 LYS 223 HD3 -0.03 0.06 -0.06 -0.04 1.68 1.60 3kcfB1 LYS 223 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.86 3kcfB1 LYS 223 HE3 -0.05 -0.04 -0.09 -0.04 2.99 2.76 3kcfB1 TRP 224 H 0.20 0.83 0.08 -0.55 7.97 8.54 3kcfB1 TRP 224 HA 0.01 0.23 0.91 -0.75 4.62 5.01 3kcfB1 TRP 224 HB2 0.01 0.01 -0.12 -0.04 3.23 3.09 3kcfB1 TRP 224 HB3 0.00 -0.07 0.08 -0.04 3.23 3.20 3kcfB1 TRP 224 HD1 0.03 0.11 -0.19 -0.04 7.22 7.13 3kcfB1 TRP 224 HE1 0.01 0.13 -0.12 -0.04 10.20 10.18 3kcfB1 TRP 224 HE3 0.00 -0.16 -0.07 -0.04 7.59 7.32 3kcfB1 TRP 224 HZ2 0.01 0.07 -0.17 -0.04 7.44 7.31 3kcfB1 TRP 224 HZ3 0.01 -0.22 -0.37 -0.04 7.13 6.50 3kcfB1 TRP 224 HH2 0.01 0.02 -0.28 -0.04 7.19 6.90 3kcfB1 ARG 225 H -0.46 0.29 0.04 -0.55 8.46 7.78 3kcfB1 ARG 225 HA -0.38 0.07 0.31 -0.75 4.34 3.59 3kcfB1 ARG 225 HB2 -0.82 0.07 -0.04 -0.04 1.90 1.07 3kcfB1 ARG 225 HB3 -0.43 0.00 0.25 -0.04 1.80 1.58 3kcfB1 ARG 225 HG2 -0.72 0.02 0.03 -0.04 1.67 0.97 3kcfB1 ARG 225 HG3 -2.20 -0.00 -0.14 -0.04 1.67 -0.71 3kcfB1 ARG 225 HD2 -1.15 0.06 -0.06 -0.04 3.22 2.03 3kcfB1 ARG 225 HD3 -0.44 -0.05 0.01 -0.04 3.22 2.70 3kcfB1 GLY 226 H -0.10 0.09 -0.35 -0.55 8.43 7.52 3kcfB1 GLY 226 HA2 -0.04 0.01 0.27 -0.51 4.01 3.73 3kcfB1 GLY 226 HA3 -0.05 0.17 0.55 -0.51 4.01 4.17 3kcfB1 GLU 227 H 0.05 0.45 -0.46 -0.55 8.60 8.09 3kcfB1 GLU 227 HA 0.03 0.04 0.56 -0.75 4.29 4.17 3kcfB1 GLU 227 HB2 0.21 0.09 0.16 -0.04 2.09 2.51 3kcfB1 GLU 227 HB3 0.10 0.03 0.10 -0.04 1.99 2.18 3kcfB1 GLU 227 HG2 0.07 -0.01 0.09 -0.04 2.34 2.46 3kcfB1 GLU 227 HG3 0.07 0.10 0.08 -0.04 2.34 2.54 3kcfB1 GLU 228 H -0.01 0.06 0.22 -0.55 8.60 8.33 3kcfB1 GLU 228 HA -0.10 0.24 0.69 -0.75 4.29 4.38 3kcfB1 GLU 228 HB2 -0.12 -0.07 0.13 -0.04 2.09 1.99 3kcfB1 GLU 228 HB3 -0.63 -0.00 0.05 -0.04 1.99 1.37 3kcfB1 GLU 228 HG2 -0.21 0.07 -0.00 -0.04 2.34 2.15 3kcfB1 GLU 228 HG3 -0.10 0.01 0.08 -0.04 2.34 2.28 3kcfB1 VAL 229 H -0.10 0.73 0.45 -0.55 8.24 8.77 3kcfB1 VAL 229 HA 0.06 0.05 0.66 -0.75 4.13 4.14 3kcfB1 VAL 229 HB 0.08 -0.03 -0.37 -0.04 2.12 1.76 3kcfB1 VAL 229 HG13 0.05 0.00 -0.38 -0.04 0.97 0.61 3kcfB1 VAL 229 HG23 0.01 0.06 -0.08 -0.04 0.95 0.90 3kcfB1 ALA 230 H 0.06 0.66 0.09 -0.55 8.40 8.67 3kcfB1 ALA 230 HA 0.16 0.24 1.14 -0.75 4.34 5.12 3kcfB1 ALA 230 HB3 0.12 -0.02 -0.02 -0.04 1.41 1.44 3kcfB1 VAL 231 H 0.08 0.85 0.33 -0.55 8.24 8.94 3kcfB1 VAL 231 HA -0.02 0.34 1.18 -0.75 4.13 4.87 3kcfB1 VAL 231 HB -0.22 -0.08 -0.01 -0.04 2.12 1.78 3kcfB1 VAL 231 HG13 -0.80 0.00 -0.24 -0.04 0.97 -0.10 3kcfB1 VAL 231 HG23 -0.04 0.01 -0.39 -0.04 0.95 0.49 3kcfB1 LYS 232 H 0.05 0.67 0.30 -0.55 8.42 8.89 3kcfB1 LYS 232 HA 0.02 0.24 1.05 -0.75 4.32 4.87 3kcfB1 LYS 232 HB2 0.06 -0.05 -0.03 -0.04 1.87 1.81 3kcfB1 LYS 232 HB3 0.18 -0.04 0.14 -0.04 1.79 2.03 3kcfB1 LYS 232 HG2 -0.47 -0.08 -0.30 -0.04 1.46 0.57 3kcfB1 LYS 232 HG3 -0.20 0.14 -0.26 -0.04 1.46 1.09 3kcfB1 LYS 232 HD2 -0.20 0.08 -0.11 -0.04 1.69 1.41 3kcfB1 LYS 232 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.50 3kcfB1 LYS 232 HE2 0.17 0.01 -0.07 -0.04 2.99 3.05 3kcfB1 LYS 232 HE3 0.40 0.00 -0.09 -0.04 2.99 3.26 3kcfB1 ILE 233 H -0.01 0.61 0.26 -0.55 8.25 8.57 3kcfB1 ILE 233 HA 0.12 0.30 1.28 -0.75 4.18 5.13 3kcfB1 ILE 233 HB -0.06 0.10 0.00 -0.04 1.89 1.89 3kcfB1 ILE 233 HG12 0.06 0.05 0.17 -0.04 1.49 1.73 3kcfB1 ILE 233 HG13 0.04 -0.05 0.02 -0.04 1.21 1.18 3kcfB1 ILE 233 HG23 -1.53 -0.00 -0.23 -0.04 0.93 -0.87 3kcfB1 ILE 233 HD13 -0.86 -0.00 -0.08 -0.04 0.88 -0.11 3kcfB1 PHE 234 H 0.70 0.54 0.26 -0.55 8.34 9.28 3kcfB1 PHE 234 HA 0.15 -0.08 0.61 -0.75 4.62 4.55 3kcfB1 PHE 234 HB2 0.10 0.10 -0.04 -0.04 3.15 3.27 3kcfB1 PHE 234 HB3 0.15 -0.20 -0.15 -0.04 3.06 2.82 3kcfB1 PHE 234 HD2 0.25 0.07 -0.09 -0.04 7.28 7.47 3kcfB1 PHE 234 HE2 0.26 0.00 -0.21 -0.04 7.38 7.40 3kcfB1 PHE 234 HZ 0.22 -0.02 -0.19 -0.04 7.32 7.29 3kcfB1 SER 235 H 0.21 -0.04 0.12 -0.55 8.46 8.21 3kcfB1 SER 235 HA 0.11 0.21 0.50 -0.75 4.49 4.56 3kcfB1 SER 235 HB2 0.03 -0.00 0.28 -0.04 3.95 4.22 3kcfB1 SER 235 HB3 0.08 0.11 0.18 -0.04 3.93 4.26 3kcfB1 SER 236 H 0.03 -0.13 0.25 -0.55 8.46 8.06 3kcfB1 SER 236 HA -0.01 0.33 0.91 -0.75 4.49 4.96 3kcfB1 SER 236 HB2 -0.07 -0.07 0.10 -0.04 3.95 3.86 3kcfB1 SER 236 HB3 -0.06 -0.01 0.02 -0.04 3.93 3.84 3kcfB1 ARG 237 H 0.03 -0.05 0.23 -0.55 8.46 8.12 3kcfB1 ARG 237 HA 0.02 0.18 0.52 -0.75 4.34 4.31 3kcfB1 ARG 237 HB2 0.02 0.09 0.15 -0.04 1.90 2.12 3kcfB1 ARG 237 HB3 0.05 -0.07 0.20 -0.04 1.80 1.95 3kcfB1 ARG 237 HG2 0.11 -0.02 -0.42 -0.04 1.67 1.31 3kcfB1 ARG 237 HG3 0.06 0.05 0.03 -0.04 1.67 1.77 3kcfB1 ARG 237 HD2 0.05 0.04 0.03 -0.04 3.22 3.30 3kcfB1 ARG 237 HD3 0.07 -0.03 0.04 -0.04 3.22 3.26 3kcfB1 GLU 238 H 0.15 -0.00 -0.23 -0.55 8.60 7.97 3kcfB1 GLU 238 HA 0.10 0.20 0.50 -0.75 4.29 4.34 3kcfB1 GLU 238 HB2 0.56 0.03 -0.02 -0.04 2.09 2.62 3kcfB1 GLU 238 HB3 0.36 0.08 0.12 -0.04 1.99 2.51 3kcfB1 GLU 238 HG2 0.29 0.15 0.07 -0.04 2.34 2.81 3kcfB1 GLU 238 HG3 0.22 -0.14 0.07 -0.04 2.34 2.45 3kcfB1 GLU 239 H 0.07 0.37 -0.97 -0.55 8.60 7.52 3kcfB1 GLU 239 HA 0.11 0.02 0.19 -0.75 4.29 3.86 3kcfB1 GLU 239 HB2 0.09 -0.02 0.02 -0.04 2.09 2.14 3kcfB1 GLU 239 HB3 0.02 0.27 0.08 -0.04 1.99 2.31 3kcfB1 GLU 239 HG2 0.03 0.03 0.03 -0.04 2.34 2.38 3kcfB1 GLU 239 HG3 0.05 -0.02 -0.19 -0.04 2.34 2.14 3kcfB1 ARG 240 H 0.03 0.19 -0.33 -0.55 8.46 7.79 3kcfB1 ARG 240 HA 0.10 0.10 0.42 -0.75 4.34 4.21 3kcfB1 ARG 240 HB2 0.01 0.02 0.05 -0.04 1.90 1.94 3kcfB1 ARG 240 HB3 -0.03 0.00 0.02 -0.04 1.80 1.75 3kcfB1 ARG 240 HG2 0.01 0.03 -0.16 -0.04 1.67 1.51 3kcfB1 ARG 240 HG3 0.04 -0.00 0.04 -0.04 1.67 1.71 3kcfB1 ARG 240 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 3kcfB1 ARG 240 HD3 0.02 0.08 -0.04 -0.04 3.22 3.24 3kcfB1 SER 241 H -0.11 0.20 -0.17 -0.55 8.46 7.83 3kcfB1 SER 241 HA -0.14 0.17 0.46 -0.75 4.49 4.23 3kcfB1 SER 241 HB2 0.16 0.02 0.03 -0.04 3.95 4.12 3kcfB1 SER 241 HB3 -0.15 -0.05 0.01 -0.04 3.93 3.70 3kcfB1 TRP 242 H -0.10 0.42 -0.18 -0.55 7.97 7.56 3kcfB1 TRP 242 HA -1.04 -0.01 0.23 -0.75 4.62 3.05 3kcfB1 TRP 242 HB2 -1.25 -0.07 -0.06 -0.04 3.23 1.81 3kcfB1 TRP 242 HB3 -0.32 0.16 0.08 -0.04 3.23 3.10 3kcfB1 TRP 242 HD1 -0.43 -0.03 -0.26 -0.04 7.22 6.47 3kcfB1 TRP 242 HE1 0.09 0.59 0.12 -0.04 10.20 10.95 3kcfB1 TRP 242 HE3 0.02 0.09 -0.06 -0.04 7.59 7.61 3kcfB1 TRP 242 HZ2 0.06 -0.06 -0.16 -0.04 7.44 7.24 3kcfB1 TRP 242 HZ3 0.13 -0.00 -0.08 -0.04 7.13 7.13 3kcfB1 TRP 242 HH2 0.07 -0.00 -0.13 -0.04 7.19 7.09 3kcfB1 PHE 243 H 0.20 0.61 -0.18 -0.55 8.34 8.42 3kcfB1 PHE 243 HA -0.78 -0.00 0.30 -0.75 4.62 3.38 3kcfB1 PHE 243 HB2 0.07 0.01 0.08 -0.04 3.15 3.27 3kcfB1 PHE 243 HB3 -0.06 0.08 0.11 -0.04 3.06 3.14 3kcfB1 PHE 243 HD2 -0.11 0.02 -0.09 -0.04 7.28 7.06 3kcfB1 PHE 243 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.23 3kcfB1 PHE 243 HZ -0.06 0.01 -0.03 -0.04 7.32 7.19 3kcfB1 ARG 244 H -0.05 0.56 -0.14 -0.55 8.46 8.27 3kcfB1 ARG 244 HA -0.26 -0.00 0.42 -0.75 4.34 3.75 3kcfB1 ARG 244 HB2 -0.06 0.02 0.27 -0.04 1.90 2.09 3kcfB1 ARG 244 HB3 -0.09 0.09 0.01 -0.04 1.80 1.77 3kcfB1 ARG 244 HG2 0.04 -0.12 0.04 -0.04 1.67 1.59 3kcfB1 ARG 244 HG3 0.03 0.06 0.09 -0.04 1.67 1.81 3kcfB1 ARG 244 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.12 3kcfB1 ARG 244 HD3 -0.02 0.27 0.06 -0.04 3.22 3.49 3kcfB1 GLU 245 H -0.12 0.49 -0.07 -0.55 8.60 8.36 3kcfB1 GLU 245 HA -0.07 0.04 0.22 -0.75 4.29 3.73 3kcfB1 GLU 245 HB2 0.09 0.02 -0.05 -0.04 2.09 2.11 3kcfB1 GLU 245 HB3 0.08 0.09 -0.03 -0.04 1.99 2.08 3kcfB1 GLU 245 HG2 0.53 0.10 -0.09 -0.04 2.34 2.84 3kcfB1 GLU 245 HG3 0.12 -0.16 -0.03 -0.04 2.34 2.23 3kcfB1 ALA 246 H -0.43 0.56 -0.30 -0.55 8.40 7.67 3kcfB1 ALA 246 HA -0.10 -0.05 0.31 -0.75 4.34 3.74 3kcfB1 ALA 246 HB3 -0.85 0.00 0.06 -0.04 1.41 0.58 3kcfB1 GLU 247 H -0.72 0.92 0.00 -0.55 8.60 8.25 3kcfB1 GLU 247 HA -0.41 -0.03 0.36 -0.75 4.29 3.45 3kcfB1 GLU 247 HB2 -1.23 -0.06 0.09 -0.04 2.09 0.85 3kcfB1 GLU 247 HB3 -0.63 0.06 0.17 -0.04 1.99 1.55 3kcfB1 GLU 247 HG2 -0.23 0.02 -0.32 -0.04 2.34 1.77 3kcfB1 GLU 247 HG3 -0.25 -0.03 -0.03 -0.04 2.34 1.99 3kcfB1 ILE 248 H -0.27 0.85 -0.02 -0.55 8.25 8.27 3kcfB1 ILE 248 HA -0.17 -0.01 0.33 -0.75 4.18 3.57 3kcfB1 ILE 248 HB -0.21 0.05 0.06 -0.04 1.89 1.75 3kcfB1 ILE 248 HG12 -0.13 -0.09 -0.09 -0.04 1.49 1.15 3kcfB1 ILE 248 HG13 -0.17 0.05 -0.01 -0.04 1.21 1.04 3kcfB1 ILE 248 HG23 -0.19 -0.02 -0.21 -0.04 0.93 0.46 3kcfB1 ILE 248 HD13 -0.12 0.02 -0.20 -0.04 0.88 0.55 3kcfB1 TYR 249 H -0.10 0.63 -0.13 -0.55 8.29 8.14 3kcfB1 TYR 249 HA -0.13 -0.03 0.31 -0.75 4.56 3.95 3kcfB1 TYR 249 HB2 -0.25 0.20 0.10 -0.04 3.06 3.07 3kcfB1 TYR 249 HB3 -0.65 -0.06 -0.06 -0.04 2.98 2.17 3kcfB1 TYR 249 HD2 0.05 0.10 -0.02 -0.04 7.15 7.24 3kcfB1 TYR 249 HE2 0.12 0.06 -0.03 -0.04 6.85 6.96 3kcfB1 GLN 250 H -0.25 0.40 -0.65 -0.55 8.47 7.42 3kcfB1 GLN 250 HA -0.29 0.10 0.67 -0.75 4.36 4.08 3kcfB1 GLN 250 HB2 -0.21 0.04 0.16 -0.04 2.15 2.11 3kcfB1 GLN 250 HB3 -0.21 -0.14 0.09 -0.04 2.02 1.73 3kcfB1 GLN 250 HG2 -0.68 -0.09 -0.19 -0.04 2.40 1.40 3kcfB1 GLN 250 HG3 -0.31 0.27 0.01 -0.04 2.39 2.32 3kcfB1 GLN 250 HE21 0.07 -0.09 -0.05 -0.04 6.97 6.86 3kcfB1 GLN 250 HE22 -0.10 0.03 -0.10 -0.04 7.69 7.47 3kcfB1 THR 251 H -0.11 0.33 -0.52 -0.55 8.28 7.43 3kcfB1 THR 251 HA -0.08 0.08 0.81 -0.75 4.39 4.45 3kcfB1 THR 251 HB -0.06 0.00 0.09 -0.04 4.32 4.31 3kcfB1 THR 251 HG23 -0.05 -0.06 -0.04 -0.04 1.22 1.02 3kcfB1 VAL 252 H -0.04 0.12 0.15 -0.55 8.24 7.91 3kcfB1 VAL 252 HA -0.02 -0.06 0.28 -0.75 4.13 3.57 3kcfB1 VAL 252 HB -0.02 0.09 0.19 -0.04 2.12 2.34 3kcfB1 VAL 252 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.86 3kcfB1 VAL 252 HG23 -0.03 -0.03 0.11 -0.04 0.95 0.97 3kcfB1 MET 253 H 0.00 0.01 -0.22 -0.55 8.47 7.72 3kcfB1 MET 253 HA 0.05 0.26 1.00 -0.75 4.52 5.07 3kcfB1 MET 253 HB2 0.04 -0.00 0.02 -0.04 2.15 2.16 3kcfB1 MET 253 HB3 0.13 -0.01 0.15 -0.04 2.03 2.25 3kcfB1 MET 253 HG2 0.05 0.01 -0.03 -0.04 2.63 2.61 3kcfB1 MET 253 HG3 0.02 0.01 -0.43 -0.04 2.56 2.12 3kcfB1 MET 253 HE3 0.01 0.07 0.02 -0.04 2.10 2.15 3kcfB1 LEU 254 H 0.04 0.48 -0.00 -0.55 8.37 8.34 3kcfB1 LEU 254 HA 0.16 0.12 0.52 -0.75 4.35 4.40 3kcfB1 LEU 254 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 3kcfB1 LEU 254 HB3 0.05 0.08 0.11 -0.04 1.64 1.85 3kcfB1 LEU 254 HG 0.06 -0.06 -0.10 -0.04 1.64 1.51 3kcfB1 LEU 254 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 3kcfB1 LEU 254 HD23 -0.21 -0.01 -0.12 -0.04 0.89 0.50 3kcfB1 ARG 255 H 0.07 0.15 0.00 -0.55 8.46 8.13 3kcfB1 ARG 255 HA 0.11 -0.05 0.38 -0.75 4.34 4.03 3kcfB1 ARG 255 HB2 0.06 0.12 0.17 -0.04 1.90 2.21 3kcfB1 ARG 255 HB3 0.04 0.04 0.10 -0.04 1.80 1.93 3kcfB1 ARG 255 HG2 0.02 -0.06 -0.15 -0.04 1.67 1.44 3kcfB1 ARG 255 HG3 0.06 -0.06 0.01 -0.04 1.67 1.64 3kcfB1 ARG 255 HD2 0.05 0.14 0.03 -0.04 3.22 3.40 3kcfB1 ARG 255 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3kcfB1 HIS 256 H 0.10 0.22 0.21 -0.55 8.41 8.39 3kcfB1 HIS 256 HA -0.15 0.07 0.62 -0.75 4.63 4.42 3kcfB1 HIS 256 HB2 -0.74 0.26 -0.13 -0.04 3.26 2.61 3kcfB1 HIS 256 HB3 -0.19 0.03 0.02 -0.04 3.20 3.02 3kcfB1 HIS 256 HD2 -0.43 0.10 0.04 -0.04 6.97 6.63 3kcfB1 HIS 256 HE1 -0.03 -0.00 -0.22 -0.04 7.75 7.45 3kcfB1 GLU 257 H -0.54 0.20 0.10 -0.55 8.60 7.81 3kcfB1 GLU 257 HA -0.14 0.03 0.33 -0.75 4.29 3.76 3kcfB1 GLU 257 HB2 -0.25 0.02 0.13 -0.04 2.09 1.95 3kcfB1 GLU 257 HB3 -0.52 0.00 0.08 -0.04 1.99 1.52 3kcfB1 GLU 257 HG2 -0.12 0.04 -0.21 -0.04 2.34 2.00 3kcfB1 GLU 257 HG3 -0.10 -0.03 0.02 -0.04 2.34 2.19 3kcfB1 ASN 258 H -0.14 0.07 -0.42 -0.55 8.53 7.50 3kcfB1 ASN 258 HA 0.01 0.34 1.06 -0.75 4.76 5.41 3kcfB1 ASN 258 HB2 0.28 -0.04 0.05 -0.04 2.88 3.12 3kcfB1 ASN 258 HB3 0.08 0.02 0.20 -0.04 2.79 3.05 3kcfB1 ASN 258 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.83 3kcfB1 ASN 258 HD22 -0.02 0.36 0.03 -0.04 7.74 8.07 3kcfB1 ILE 259 H 0.10 0.72 -0.14 -0.55 8.25 8.39 3kcfB1 ILE 259 HA 0.12 -0.03 0.92 -0.75 4.18 4.44 3kcfB1 ILE 259 HB 0.16 0.05 0.12 -0.04 1.89 2.18 3kcfB1 ILE 259 HG12 0.10 -0.06 -0.04 -0.04 1.49 1.45 3kcfB1 ILE 259 HG13 0.17 -0.16 -0.34 -0.04 1.21 0.85 3kcfB1 ILE 259 HG23 0.17 0.05 -0.17 -0.04 0.93 0.94 3kcfB1 ILE 259 HD13 0.12 0.07 -0.05 -0.04 0.88 0.99 3kcfB1 LEU 260 H 0.16 0.75 0.05 -0.55 8.37 8.79 3kcfB1 LEU 260 HA 0.17 -0.09 0.23 -0.75 4.35 3.91 3kcfB1 LEU 260 HB2 0.18 -0.01 -0.11 -0.04 1.64 1.66 3kcfB1 LEU 260 HB3 0.32 -0.03 0.09 -0.04 1.64 1.97 3kcfB1 LEU 260 HG 0.10 0.08 -0.39 -0.04 1.64 1.40 3kcfB1 LEU 260 HD13 0.19 0.01 -0.09 -0.04 0.93 1.00 3kcfB1 LEU 260 HD23 0.15 -0.03 -0.10 -0.04 0.89 0.86 3kcfB1 GLY 261 H 0.16 0.01 0.15 -0.55 8.43 8.21 3kcfB1 GLY 261 HA2 0.14 0.12 0.50 -0.51 4.01 4.26 3kcfB1 GLY 261 HA3 0.08 -0.03 0.36 -0.51 4.01 3.91 3kcfB1 PHE 262 H 0.17 0.21 0.24 -0.55 8.34 8.42 3kcfB1 PHE 262 HA -0.33 0.01 0.57 -0.75 4.62 4.12 3kcfB1 PHE 262 HB2 -0.62 0.01 0.09 -0.04 3.15 2.59 3kcfB1 PHE 262 HB3 -0.07 0.10 0.15 -0.04 3.06 3.19 3kcfB1 PHE 262 HD2 -0.35 -0.00 -0.23 -0.04 7.28 6.66 3kcfB1 PHE 262 HE2 -0.08 -0.03 -0.19 -0.04 7.38 7.04 3kcfB1 PHE 262 HZ -0.04 -0.08 -0.23 -0.04 7.32 6.93 3kcfB1 ILE 263 H -0.78 0.51 0.42 -0.55 8.25 7.86 3kcfB1 ILE 263 HA -0.16 0.18 0.94 -0.75 4.18 4.39 3kcfB1 ILE 263 HB -0.26 0.06 -0.16 -0.04 1.89 1.49 3kcfB1 ILE 263 HG12 -0.11 0.02 -0.15 -0.04 1.49 1.21 3kcfB1 ILE 263 HG13 -0.13 -0.00 -0.42 -0.04 1.21 0.62 3kcfB1 ILE 263 HG23 -0.22 -0.02 -0.22 -0.04 0.93 0.43 3kcfB1 ILE 263 HD13 -0.09 0.00 -0.28 -0.04 0.88 0.48 3kcfB1 ALA 264 H -0.68 0.42 0.36 -0.55 8.40 7.96 3kcfB1 ALA 264 HA -0.24 0.15 0.61 -0.75 4.34 4.10 3kcfB1 ALA 264 HB3 -0.10 0.02 -0.10 -0.04 1.41 1.19 3kcfB1 ALA 265 H 0.11 0.31 0.18 -0.55 8.40 8.45 3kcfB1 ALA 265 HA 0.28 0.21 0.78 -0.75 4.34 4.86 3kcfB1 ALA 265 HB3 0.26 0.02 0.03 -0.04 1.41 1.68 3kcfB1 ASP 266 H 0.46 0.49 0.25 -0.55 8.40 9.06 3kcfB1 ASP 266 HA 0.18 0.10 0.56 -0.75 4.63 4.72 3kcfB1 ASP 266 HB2 0.05 0.06 -0.32 -0.04 2.71 2.46 3kcfB1 ASP 266 HB3 -0.03 -0.05 -0.15 -0.04 2.70 2.42 3kcfB1 ASN 267 H -0.04 0.31 0.24 -0.55 8.53 8.49 3kcfB1 ASN 267 HA -0.33 0.40 0.94 -0.75 4.76 5.02 3kcfB1 ASN 267 HB2 -0.24 -0.03 -0.02 -0.04 2.88 2.55 3kcfB1 ASN 267 HB3 -0.56 -0.00 -0.03 -0.04 2.79 2.17 3kcfB1 ASN 267 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.96 3kcfB1 ASN 267 HD22 -0.07 0.03 -0.11 -0.04 7.74 7.55 3kcfB1 LYS 268 H -0.20 0.12 0.28 -0.55 8.42 8.06 3kcfB1 LYS 268 HA -0.14 0.31 1.34 -0.75 4.32 5.08 3kcfB1 LYS 268 HB2 -0.24 -0.04 0.11 -0.04 1.87 1.65 3kcfB1 LYS 268 HB3 -0.17 0.02 -0.05 -0.04 1.79 1.55 3kcfB1 LYS 268 HG2 -0.25 0.06 -0.07 -0.04 1.46 1.17 3kcfB1 LYS 268 HG3 -0.45 -0.05 -0.33 -0.04 1.46 0.59 3kcfB1 LYS 268 HD2 -0.26 0.01 -0.05 -0.04 1.69 1.35 3kcfB1 LYS 268 HD3 -0.48 0.03 -0.11 -0.04 1.68 1.08 3kcfB1 LYS 268 HE2 -0.96 -0.01 -0.14 -0.04 2.99 1.84 3kcfB1 LYS 268 HE3 -0.30 -0.03 -0.05 -0.04 2.99 2.56 3kcfB1 ASP 269 H -0.07 -0.27 0.20 -0.55 8.40 7.71 3kcfB1 ASP 269 HA -0.03 0.25 0.80 -0.75 4.63 4.89 3kcfB1 ASP 269 HB2 0.04 0.08 0.14 -0.04 2.71 2.92 3kcfB1 ASP 269 HB3 0.08 -0.15 -0.13 -0.04 2.70 2.46 3kcfB1 ASN 270 H 0.06 0.35 0.09 -0.55 8.53 8.48 3kcfB1 ASN 270 HA -0.01 0.11 0.41 -0.75 4.76 4.52 3kcfB1 ASN 270 HB2 0.01 -0.07 0.10 -0.04 2.88 2.88 3kcfB1 ASN 270 HB3 -0.00 0.18 0.04 -0.04 2.79 2.96 3kcfB1 ASN 270 HD21 0.03 0.02 -0.11 -0.04 7.03 6.93 3kcfB1 ASN 270 HD22 0.04 -0.03 -0.29 -0.04 7.74 7.42 3kcfB1 GLY 271 H 0.01 0.16 0.12 -0.55 8.43 8.18 3kcfB1 GLY 271 HA2 0.01 0.10 0.35 -0.51 4.01 3.95 3kcfB1 GLY 271 HA3 0.05 0.06 0.42 -0.51 4.01 4.03 3kcfB1 THR 272 H 0.00 0.16 0.19 -0.55 8.28 8.09 3kcfB1 THR 272 HA -0.14 0.05 0.37 -0.75 4.39 3.92 3kcfB1 THR 272 HB -0.09 -0.01 0.17 -0.04 4.32 4.35 3kcfB1 THR 272 HG23 -0.87 0.01 -0.14 -0.04 1.22 0.18 3kcfB1 TRP 273 H 0.18 0.20 -0.40 -0.55 7.97 7.40 3kcfB1 TRP 273 HA 0.00 0.21 0.80 -0.75 4.62 4.87 3kcfB1 TRP 273 HB2 -0.02 0.02 0.06 -0.04 3.23 3.26 3kcfB1 TRP 273 HB3 -0.01 0.00 0.14 -0.04 3.23 3.33 3kcfB1 TRP 273 HD1 -0.01 -0.03 -0.02 -0.04 7.22 7.13 3kcfB1 TRP 273 HE1 0.00 -0.00 -0.03 -0.04 10.20 10.13 3kcfB1 TRP 273 HE3 0.01 0.02 0.01 -0.04 7.59 7.59 3kcfB1 TRP 273 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.39 3kcfB1 TRP 273 HZ3 0.03 0.00 -0.01 -0.04 7.13 7.11 3kcfB1 TRP 273 HH2 0.02 -0.00 -0.01 -0.04 7.19 7.16 3kcfB1 THR 274 H 0.02 0.49 -0.40 -0.55 8.28 7.83 3kcfB1 THR 274 HA -0.00 -0.19 0.23 -0.75 4.39 3.67 3kcfB1 THR 274 HB -0.06 0.01 -0.00 -0.04 4.32 4.23 3kcfB1 THR 274 HG23 -0.15 -0.00 -0.26 -0.04 1.22 0.77 3kcfB1 GLN 275 H -0.07 -0.26 0.25 -0.55 8.47 7.85 3kcfB1 GLN 275 HA 0.05 0.33 0.93 -0.75 4.36 4.92 3kcfB1 GLN 275 HB2 -0.13 -0.16 0.20 -0.04 2.15 2.02 3kcfB1 GLN 275 HB3 0.08 0.07 -0.01 -0.04 2.02 2.12 3kcfB1 GLN 275 HG2 0.15 0.06 -0.08 -0.04 2.40 2.48 3kcfB1 GLN 275 HG3 0.08 0.19 -0.03 -0.04 2.39 2.59 3kcfB1 GLN 275 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.90 3kcfB1 GLN 275 HE22 0.06 0.05 0.02 -0.04 7.69 7.78 3kcfB1 LEU 276 H -0.00 0.47 0.19 -0.55 8.37 8.48 3kcfB1 LEU 276 HA -0.55 0.25 1.14 -0.75 4.35 4.44 3kcfB1 LEU 276 HB2 -0.44 -0.07 0.08 -0.04 1.64 1.16 3kcfB1 LEU 276 HB3 -2.49 0.04 0.02 -0.04 1.64 -0.84 3kcfB1 LEU 276 HG -0.37 0.03 -0.24 -0.04 1.64 1.02 3kcfB1 LEU 276 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.52 3kcfB1 LEU 276 HD23 -1.21 0.01 -0.13 -0.04 0.89 -0.48 3kcfB1 TRP 277 H 0.13 0.74 0.40 -0.55 7.97 8.70 3kcfB1 TRP 277 HA 0.25 0.29 1.21 -0.75 4.62 5.62 3kcfB1 TRP 277 HB2 0.07 -0.02 -0.05 -0.04 3.23 3.20 3kcfB1 TRP 277 HB3 0.10 -0.00 -0.13 -0.04 3.23 3.16 3kcfB1 TRP 277 HD1 0.00 0.06 -0.90 -0.04 7.22 6.35 3kcfB1 TRP 277 HE1 -0.07 -0.02 -0.17 -0.04 10.20 9.91 3kcfB1 TRP 277 HE3 0.01 -0.04 -0.19 -0.04 7.59 7.33 3kcfB1 TRP 277 HZ2 -0.17 -0.02 -0.11 -0.04 7.44 7.10 3kcfB1 TRP 277 HZ3 -0.02 0.11 -0.10 -0.04 7.13 7.09 3kcfB1 TRP 277 HH2 -0.11 0.02 -0.11 -0.04 7.19 6.96 3kcfB1 LEU 278 H 0.36 0.42 0.29 -0.55 8.37 8.89 3kcfB1 LEU 278 HA 0.25 0.20 0.89 -0.75 4.35 4.94 3kcfB1 LEU 278 HB2 0.65 0.05 0.01 -0.04 1.64 2.31 3kcfB1 LEU 278 HB3 0.26 -0.08 0.03 -0.04 1.64 1.80 3kcfB1 LEU 278 HG 0.17 0.02 -0.01 -0.04 1.64 1.77 3kcfB1 LEU 278 HD13 0.12 0.02 0.05 -0.04 0.93 1.08 3kcfB1 LEU 278 HD23 0.41 -0.03 -0.09 -0.04 0.89 1.13 3kcfB1 VAL 279 H -0.14 0.71 0.37 -0.55 8.24 8.63 3kcfB1 VAL 279 HA -0.01 0.34 1.21 -0.75 4.13 4.92 3kcfB1 VAL 279 HB -0.14 -0.15 0.11 -0.04 2.12 1.90 3kcfB1 VAL 279 HG13 -0.05 0.02 -0.19 -0.04 0.97 0.70 3kcfB1 VAL 279 HG23 0.16 -0.01 -0.29 -0.04 0.95 0.77 3kcfB1 SER 280 H -0.04 0.66 0.33 -0.55 8.46 8.87 3kcfB1 SER 280 HA -0.17 0.14 0.98 -0.75 4.49 4.69 3kcfB1 SER 280 HB2 -0.03 0.09 0.06 -0.04 3.95 4.03 3kcfB1 SER 280 HB3 -0.10 -0.09 -0.18 -0.04 3.93 3.52 3kcfB1 ASP 281 H -0.03 0.44 0.20 -0.55 8.40 8.46 3kcfB1 ASP 281 HA -0.06 0.07 0.47 -0.75 4.63 4.35 3kcfB1 ASP 281 HB2 -0.06 -0.07 0.03 -0.04 2.71 2.57 3kcfB1 ASP 281 HB3 -0.27 0.04 0.04 -0.04 2.70 2.47 3kcfB1 TYR 282 H -0.07 0.22 0.17 -0.55 8.29 8.06 3kcfB1 TYR 282 HA -0.12 0.17 0.73 -0.75 4.56 4.59 3kcfB1 TYR 282 HB2 -0.05 -0.07 -0.35 -0.04 3.06 2.56 3kcfB1 TYR 282 HB3 -0.08 0.03 -0.14 -0.04 2.98 2.75 3kcfB1 TYR 282 HD2 -0.02 -0.01 -0.24 -0.04 7.15 6.83 3kcfB1 TYR 282 HE2 0.00 -0.01 -0.08 -0.04 6.85 6.73 3kcfB1 HIS 283 H -0.64 0.28 -0.01 -0.55 8.41 7.50 3kcfB1 HIS 283 HA -0.12 0.11 0.82 -0.75 4.63 4.69 3kcfB1 HIS 283 HB2 -0.15 -0.01 0.00 -0.04 3.26 3.07 3kcfB1 HIS 283 HB3 -0.08 0.14 -0.08 -0.04 3.20 3.14 3kcfB1 HIS 283 HD2 -0.03 0.02 -0.28 -0.04 6.97 6.64 3kcfB1 HIS 283 HE1 0.01 0.02 -0.10 -0.04 7.75 7.63 3kcfB1 GLU 284 H -0.06 0.17 0.06 -0.55 8.60 8.22 3kcfB1 GLU 284 HA -0.11 0.08 0.35 -0.75 4.29 3.86 3kcfB1 GLU 284 HB2 -0.15 -0.02 0.09 -0.04 2.09 1.97 3kcfB1 GLU 284 HB3 0.01 0.07 0.03 -0.04 1.99 2.06 3kcfB1 GLU 284 HG2 0.44 0.00 0.01 -0.04 2.34 2.75 3kcfB1 GLU 284 HG3 0.13 -0.03 0.06 -0.04 2.34 2.45 3kcfB1 HIS 285 H -0.09 0.04 -0.22 -0.55 8.41 7.61 3kcfB1 HIS 285 HA 0.12 0.06 0.32 -0.75 4.63 4.38 3kcfB1 HIS 285 HB2 -0.05 0.33 0.03 -0.04 3.26 3.53 3kcfB1 HIS 285 HB3 0.07 -0.02 0.00 -0.04 3.20 3.21 3kcfB1 HIS 285 HD2 0.23 0.04 -0.03 -0.04 6.97 7.16 3kcfB1 HIS 285 HE1 -0.01 0.05 0.07 -0.04 7.75 7.82 3kcfB1 GLY 286 H -0.02 0.32 -0.50 -0.55 8.43 7.68 3kcfB1 GLY 286 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 3kcfB1 GLY 286 HA3 0.05 0.08 0.45 -0.51 4.01 4.07 3kcfB1 SER 287 H 0.06 0.08 0.20 -0.55 8.46 8.26 3kcfB1 SER 287 HA 0.04 0.33 0.63 -0.75 4.49 4.74 3kcfB1 SER 287 HB2 0.10 0.01 0.23 -0.04 3.95 4.26 3kcfB1 SER 287 HB3 0.07 0.10 0.20 -0.04 3.93 4.25 3kcfB1 LEU 288 H 0.05 0.87 0.34 -0.55 8.37 9.08 3kcfB1 LEU 288 HA 0.04 0.06 0.27 -0.75 4.35 3.97 3kcfB1 LEU 288 HB2 0.02 0.01 -0.05 -0.04 1.64 1.57 3kcfB1 LEU 288 HB3 0.10 0.13 0.19 -0.04 1.64 2.01 3kcfB1 LEU 288 HG 0.15 -0.03 -0.26 -0.04 1.64 1.47 3kcfB1 LEU 288 HD13 0.08 -0.00 -0.06 -0.04 0.93 0.91 3kcfB1 LEU 288 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.82 3kcfB1 PHE 289 H 0.22 0.23 -0.46 -0.55 8.34 7.77 3kcfB1 PHE 289 HA -0.04 0.09 0.28 -0.75 4.62 4.19 3kcfB1 PHE 289 HB2 0.04 -0.16 -0.20 -0.04 3.15 2.79 3kcfB1 PHE 289 HB3 -0.01 -0.03 -0.07 -0.04 3.06 2.91 3kcfB1 PHE 289 HD2 0.04 -0.03 -0.15 -0.04 7.28 7.09 3kcfB1 PHE 289 HE2 0.09 0.02 -0.10 -0.04 7.38 7.35 3kcfB1 PHE 289 HZ 0.01 0.03 -0.07 -0.04 7.32 7.25 3kcfB1 ASP 290 H 0.18 0.05 -0.21 -0.55 8.40 7.87 3kcfB1 ASP 290 HA -0.19 0.04 0.40 -0.75 4.63 4.12 3kcfB1 ASP 290 HB2 0.09 0.07 0.17 -0.04 2.71 3.00 3kcfB1 ASP 290 HB3 0.03 0.08 -0.03 -0.04 2.70 2.75 3kcfB1 TYR 291 H 0.14 0.63 -0.16 -0.55 8.29 8.36 3kcfB1 TYR 291 HA 0.03 0.03 0.36 -0.75 4.56 4.22 3kcfB1 TYR 291 HB2 0.01 0.13 -0.06 -0.04 3.06 3.11 3kcfB1 TYR 291 HB3 -0.02 0.01 0.07 -0.04 2.98 2.99 3kcfB1 TYR 291 HD2 -0.03 0.03 -0.12 -0.04 7.15 6.99 3kcfB1 TYR 291 HE2 -0.43 -0.03 -0.12 -0.04 6.85 6.23 3kcfB1 LEU 292 H 0.06 0.62 -0.09 -0.55 8.37 8.42 3kcfB1 LEU 292 HA -0.09 0.05 0.32 -0.75 4.35 3.88 3kcfB1 LEU 292 HB2 -0.02 0.10 0.09 -0.04 1.64 1.76 3kcfB1 LEU 292 HB3 0.10 0.00 -0.11 -0.04 1.64 1.60 3kcfB1 LEU 292 HG 0.09 0.13 -0.05 -0.04 1.64 1.77 3kcfB1 LEU 292 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.92 3kcfB1 LEU 292 HD23 0.18 -0.04 -0.22 -0.04 0.89 0.77 3kcfB1 ASN 293 H -0.45 0.32 -0.41 -0.55 8.53 7.43 3kcfB1 ASN 293 HA -0.26 -0.01 0.52 -0.75 4.76 4.26 3kcfB1 ASN 293 HB2 -0.54 0.16 0.16 -0.04 2.88 2.62 3kcfB1 ASN 293 HB3 -0.33 -0.06 -0.01 -0.04 2.79 2.34 3kcfB1 ASN 293 HD21 -2.39 -0.17 -0.09 -0.04 7.03 4.35 3kcfB1 ASN 293 HD22 -1.77 0.69 0.06 -0.04 7.74 6.68 3kcfB1 ARG 294 H -0.31 0.35 -0.17 -0.55 8.46 7.78 3kcfB1 ARG 294 HA -0.35 0.01 0.58 -0.75 4.34 3.83 3kcfB1 ARG 294 HB2 -0.31 0.10 0.13 -0.04 1.90 1.78 3kcfB1 ARG 294 HB3 -0.83 0.02 0.09 -0.04 1.80 1.04 3kcfB1 ARG 294 HG2 -0.32 -0.05 0.04 -0.04 1.67 1.29 3kcfB1 ARG 294 HG3 -0.37 -0.06 -0.01 -0.04 1.67 1.19 3kcfB1 ARG 294 HD2 -2.19 -0.01 -0.15 -0.04 3.22 0.83 3kcfB1 ARG 294 HD3 -0.67 0.04 0.09 -0.04 3.22 2.64 3kcfB1 TYR 295 H -0.34 0.54 0.07 -0.55 8.29 8.01 3kcfB1 TYR 295 HA -0.21 0.15 0.98 -0.75 4.56 4.72 3kcfB1 TYR 295 HB2 -0.69 -0.01 -0.06 -0.04 3.06 2.27 3kcfB1 TYR 295 HB3 -0.32 -0.01 0.19 -0.04 2.98 2.79 3kcfB1 TYR 295 HD2 -0.53 0.03 0.00 -0.04 7.15 6.61 3kcfB1 TYR 295 HE2 -0.02 -0.03 -0.03 -0.04 6.85 6.74 3kcfB1 THR 296 H -0.07 0.13 0.25 -0.55 8.28 8.04 3kcfB1 THR 296 HA -0.18 0.28 0.85 -0.75 4.39 4.59 3kcfB1 THR 296 HB -0.34 0.01 0.11 -0.04 4.32 4.06 3kcfB1 THR 296 HG23 -0.58 0.02 -0.10 -0.04 1.22 0.52 3kcfB1 VAL 297 H -0.13 0.90 0.43 -0.55 8.24 8.89 3kcfB1 VAL 297 HA -0.10 0.15 1.03 -0.75 4.13 4.46 3kcfB1 VAL 297 HB -0.06 -0.21 0.02 -0.04 2.12 1.83 3kcfB1 VAL 297 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 3kcfB1 VAL 297 HG23 -0.10 0.05 -0.16 -0.04 0.95 0.70 3kcfB1 THR 298 H -0.08 0.09 0.18 -0.55 8.28 7.92 3kcfB1 THR 298 HA -0.07 0.30 0.58 -0.75 4.39 4.45 3kcfB1 THR 298 HB -0.06 -0.03 0.24 -0.04 4.32 4.44 3kcfB1 THR 298 HG23 -0.06 0.06 0.08 -0.04 1.22 1.27 3kcfB1 VAL 299 H -0.07 0.20 0.16 -0.55 8.24 7.99 3kcfB1 VAL 299 HA -0.11 0.15 0.46 -0.75 4.13 3.87 3kcfB1 VAL 299 HB -0.06 0.02 0.15 -0.04 2.12 2.19 3kcfB1 VAL 299 HG13 -0.08 0.01 -0.15 -0.04 0.97 0.71 3kcfB1 VAL 299 HG23 -0.09 0.01 -0.02 -0.04 0.95 0.82 3kcfB1 GLU 300 H -0.06 0.08 -0.06 -0.55 8.60 8.00 3kcfB1 GLU 300 HA -0.07 0.14 0.41 -0.75 4.29 4.01 3kcfB1 GLU 300 HB2 -0.05 0.08 0.08 -0.04 2.09 2.16 3kcfB1 GLU 300 HB3 -0.05 -0.07 0.07 -0.04 1.99 1.90 3kcfB1 GLU 300 HG2 -0.05 0.01 -0.25 -0.04 2.34 2.00 3kcfB1 GLU 300 HG3 -0.05 0.04 0.01 -0.04 2.34 2.30 3kcfB1 GLY 301 H -0.07 -0.05 -0.33 -0.55 8.43 7.44 3kcfB1 GLY 301 HA2 -0.06 0.14 0.35 -0.51 4.01 3.93 3kcfB1 GLY 301 HA3 -0.06 0.01 0.26 -0.51 4.01 3.72 3kcfB1 MET 302 H -0.10 0.51 -0.24 -0.55 8.47 8.10 3kcfB1 MET 302 HA -0.12 0.03 0.27 -0.75 4.52 3.94 3kcfB1 MET 302 HB2 -0.16 0.10 -0.02 -0.04 2.15 2.02 3kcfB1 MET 302 HB3 -0.16 0.05 0.07 -0.04 2.03 1.95 3kcfB1 MET 302 HG2 -0.25 -0.02 -0.35 -0.04 2.63 1.97 3kcfB1 MET 302 HG3 -0.24 -0.03 -0.17 -0.04 2.56 2.09 3kcfB1 MET 302 HE3 -0.23 -0.02 -0.17 -0.04 2.10 1.65 3kcfB1 ILE 303 H -0.13 0.50 -0.22 -0.55 8.25 7.86 3kcfB1 ILE 303 HA -0.18 -0.04 0.33 -0.75 4.18 3.55 3kcfB1 ILE 303 HB -0.09 0.11 0.12 -0.04 1.89 1.99 3kcfB1 ILE 303 HG12 -0.12 -0.07 -0.00 -0.04 1.49 1.26 3kcfB1 ILE 303 HG13 -0.12 0.20 0.10 -0.04 1.21 1.35 3kcfB1 ILE 303 HG23 -0.08 -0.02 -0.11 -0.04 0.93 0.68 3kcfB1 ILE 303 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.63 3kcfB1 LYS 304 H -0.09 0.63 -0.20 -0.55 8.42 8.20 3kcfB1 LYS 304 HA -0.07 -0.05 0.40 -0.75 4.32 3.84 3kcfB1 LYS 304 HB2 -0.07 0.11 0.25 -0.04 1.87 2.12 3kcfB1 LYS 304 HB3 -0.07 0.19 -0.00 -0.04 1.79 1.86 3kcfB1 LYS 304 HG2 -0.05 -0.06 0.00 -0.04 1.46 1.31 3kcfB1 LYS 304 HG3 -0.06 -0.06 0.02 -0.04 1.46 1.33 3kcfB1 LYS 304 HD2 -0.05 -0.10 -0.11 -0.04 1.69 1.39 3kcfB1 LYS 304 HD3 -0.06 0.13 -0.03 -0.04 1.68 1.69 3kcfB1 LYS 304 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.90 3kcfB1 LYS 304 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.82 3kcfB1 LEU 305 H -0.10 0.75 0.02 -0.55 8.37 8.49 3kcfB1 LEU 305 HA -0.09 -0.02 0.39 -0.75 4.35 3.88 3kcfB1 LEU 305 HB2 -0.10 0.07 0.11 -0.04 1.64 1.68 3kcfB1 LEU 305 HB3 -0.06 -0.10 -0.08 -0.04 1.64 1.36 3kcfB1 LEU 305 HG -0.07 0.16 -0.03 -0.04 1.64 1.66 3kcfB1 LEU 305 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 3kcfB1 LEU 305 HD23 -0.19 -0.03 -0.19 -0.04 0.89 0.43 3kcfB1 ALA 306 H -0.21 0.75 -0.12 -0.55 8.40 8.28 3kcfB1 ALA 306 HA -0.26 -0.03 0.39 -0.75 4.34 3.70 3kcfB1 ALA 306 HB3 -0.78 0.00 0.04 -0.04 1.41 0.63 3kcfB1 LEU 307 H -0.12 0.84 0.02 -0.55 8.37 8.56 3kcfB1 LEU 307 HA -0.00 -0.03 0.37 -0.75 4.35 3.93 3kcfB1 LEU 307 HB2 -0.06 0.19 0.11 -0.04 1.64 1.84 3kcfB1 LEU 307 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 3kcfB1 LEU 307 HG -0.02 0.00 -0.31 -0.04 1.64 1.27 3kcfB1 LEU 307 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 3kcfB1 LEU 307 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 3kcfB1 SER 308 H -0.03 0.54 -0.19 -0.55 8.46 8.23 3kcfB1 SER 308 HA 0.02 0.05 0.48 -0.75 4.49 4.28 3kcfB1 SER 308 HB2 -0.02 0.14 0.10 -0.04 3.95 4.13 3kcfB1 SER 308 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 3kcfB1 THR 309 H 0.04 0.46 -0.15 -0.55 8.28 8.08 3kcfB1 THR 309 HA 0.05 0.02 0.37 -0.75 4.39 4.08 3kcfB1 THR 309 HB 0.29 0.11 0.12 -0.04 4.32 4.79 3kcfB1 THR 309 HG23 0.08 -0.03 -0.11 -0.04 1.22 1.12 3kcfB1 ALA 310 H 0.17 0.59 -0.13 -0.55 8.40 8.48 3kcfB1 ALA 310 HA 0.05 -0.05 0.42 -0.75 4.34 4.01 3kcfB1 ALA 310 HB3 0.18 0.03 0.03 -0.04 1.41 1.61 3kcfB1 SER 311 H 0.06 0.67 -0.17 -0.55 8.46 8.48 3kcfB1 SER 311 HA 0.05 -0.01 0.39 -0.75 4.49 4.17 3kcfB1 SER 311 HB2 0.06 0.04 0.13 -0.04 3.95 4.13 3kcfB1 SER 311 HB3 0.08 0.07 0.20 -0.04 3.93 4.25 3kcfB1 GLY 312 H 0.06 0.53 -0.24 -0.55 8.43 8.23 3kcfB1 GLY 312 HA2 -0.03 0.03 0.47 -0.51 4.01 3.97 3kcfB1 GLY 312 HA3 0.06 0.18 0.35 -0.51 4.01 4.09 3kcfB1 LEU 313 H -0.03 0.65 0.09 -0.55 8.37 8.53 3kcfB1 LEU 313 HA -0.16 0.01 0.45 -0.75 4.35 3.90 3kcfB1 LEU 313 HB2 -0.11 0.01 0.14 -0.04 1.64 1.64 3kcfB1 LEU 313 HB3 -0.12 0.08 0.16 -0.04 1.64 1.72 3kcfB1 LEU 313 HG -0.61 -0.04 -0.11 -0.04 1.64 0.84 3kcfB1 LEU 313 HD13 -0.37 -0.02 0.14 -0.04 0.93 0.64 3kcfB1 LEU 313 HD23 -0.07 -0.02 -0.06 -0.04 0.89 0.70 3kcfB1 ALA 314 H -0.06 0.69 -0.28 -0.55 8.40 8.20 3kcfB1 ALA 314 HA -0.06 -0.16 0.31 -0.75 4.34 3.69 3kcfB1 ALA 314 HB3 0.00 0.05 -0.07 -0.04 1.41 1.34 3kcfB1 HIS 315 H -0.05 0.32 -0.42 -0.55 8.41 7.71 3kcfB1 HIS 315 HA -0.12 0.02 0.42 -0.75 4.63 4.20 3kcfB1 HIS 315 HB2 -0.64 -0.01 0.13 -0.04 3.26 2.71 3kcfB1 HIS 315 HB3 -0.44 0.08 0.12 -0.04 3.20 2.93 3kcfB1 HIS 315 HD2 -0.11 -0.03 -0.18 -0.04 6.97 6.61 3kcfB1 HIS 315 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.70 3kcfB1 LEU 316 H -0.06 0.33 -0.16 -0.55 8.37 7.93 3kcfB1 LEU 316 HA -0.02 0.09 0.47 -0.75 4.35 4.13 3kcfB1 LEU 316 HB2 -0.10 0.00 0.27 -0.04 1.64 1.77 3kcfB1 LEU 316 HB3 0.09 0.12 -0.01 -0.04 1.64 1.80 3kcfB1 LEU 316 HG 0.04 0.07 -0.02 -0.04 1.64 1.68 3kcfB1 LEU 316 HD13 0.10 -0.06 -0.09 -0.04 0.93 0.84 3kcfB1 LEU 316 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 3kcfB1 HIS 317 H -0.06 0.48 0.06 -0.55 8.41 8.35 3kcfB1 HIS 317 HA 0.07 0.03 0.36 -0.75 4.63 4.34 3kcfB1 HIS 317 HB2 -0.00 0.07 0.10 -0.04 3.26 3.39 3kcfB1 HIS 317 HB3 0.01 -0.13 0.08 -0.04 3.20 3.11 3kcfB1 HIS 317 HD2 0.03 0.50 0.15 -0.04 6.97 7.61 3kcfB1 HIS 317 HE1 -0.01 -0.00 0.13 -0.04 7.75 7.82 3kcfB1 MET 318 H -0.02 0.31 -0.68 -0.55 8.47 7.53 3kcfB1 MET 318 HA 0.04 -0.08 0.68 -0.75 4.52 4.40 3kcfB1 MET 318 HB2 -0.01 -0.06 0.05 -0.04 2.15 2.09 3kcfB1 MET 318 HB3 -0.14 0.16 0.12 -0.04 2.03 2.13 3kcfB1 MET 318 HG2 -0.07 0.03 -0.35 -0.04 2.63 2.20 3kcfB1 MET 318 HG3 -0.01 -0.03 -0.06 -0.04 2.56 2.42 3kcfB1 MET 318 HE3 0.02 -0.03 -0.02 -0.04 2.10 2.02 3kcfB1 GLU 319 H 0.03 0.03 0.22 -0.55 8.60 8.33 3kcfB1 GLU 319 HA -0.01 0.30 0.57 -0.75 4.29 4.40 3kcfB1 GLU 319 HB2 0.06 -0.06 0.14 -0.04 2.09 2.19 3kcfB1 GLU 319 HB3 0.04 -0.04 0.17 -0.04 1.99 2.12 3kcfB1 GLU 319 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 3kcfB1 GLU 319 HG3 -0.01 0.09 0.26 -0.04 2.34 2.65 3kcfB1 ILE 320 H -0.02 0.71 0.31 -0.55 8.25 8.69 3kcfB1 ILE 320 HA -0.01 0.14 0.54 -0.75 4.18 4.09 3kcfB1 ILE 320 HB -0.02 0.01 -0.03 -0.04 1.89 1.81 3kcfB1 ILE 320 HG12 -0.01 0.03 -0.17 -0.04 1.49 1.30 3kcfB1 ILE 320 HG13 -0.04 -0.02 -1.03 -0.04 1.21 0.07 3kcfB1 ILE 320 HG23 0.00 0.00 -0.11 -0.04 0.93 0.78 3kcfB1 ILE 320 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 3kcfB1 GLY 325 HA2 -0.01 -0.02 0.68 -0.51 4.01 4.14 3kcfB1 GLY 325 HA3 -0.02 -0.07 -1.74 -0.51 4.01 1.67 3kcfB1 LYS 326 H -0.03 -0.11 0.22 -0.55 8.42 7.95 3kcfB1 LYS 326 HA -0.04 0.06 0.49 -0.75 4.32 4.08 3kcfB1 LYS 326 HB2 -0.02 0.10 0.04 -0.04 1.87 1.95 3kcfB1 LYS 326 HB3 -0.04 -0.08 -0.14 -0.04 1.79 1.49 3kcfB1 LYS 326 HG2 -0.07 0.17 -0.33 -0.04 1.46 1.19 3kcfB1 LYS 326 HG3 -0.05 -0.10 -0.06 -0.04 1.46 1.21 3kcfB1 LYS 326 HD2 -0.08 0.11 -0.10 -0.04 1.69 1.58 3kcfB1 LYS 326 HD3 -0.20 -0.04 -0.07 -0.04 1.68 1.32 3kcfB1 LYS 326 HE2 -0.11 -0.17 -0.06 -0.04 2.99 2.61 3kcfB1 LYS 326 HE3 -0.67 0.14 0.05 -0.04 2.99 2.47 3kcfB1 PRO 327 HA -0.05 -0.03 0.76 -0.51 4.44 4.60 3kcfB1 PRO 327 HB2 -0.10 0.02 0.03 -0.04 2.28 2.19 3kcfB1 PRO 327 HB3 -0.09 -0.08 0.06 -0.04 2.02 1.88 3kcfB1 PRO 327 HG2 -0.06 0.11 -0.01 -0.04 2.03 2.03 3kcfB1 PRO 327 HG3 -0.07 0.01 0.01 -0.04 2.03 1.94 3kcfB1 PRO 327 HD2 -0.05 0.14 0.19 -0.04 3.68 3.91 3kcfB1 PRO 327 HD3 -0.06 0.08 0.12 -0.04 3.65 3.75 3kcfB1 ALA 328 H -0.01 0.10 0.27 -0.55 8.40 8.22 3kcfB1 ALA 328 HA 0.09 0.29 0.14 -0.75 4.34 4.11 3kcfB1 ALA 328 HB3 0.22 -0.04 0.08 -0.04 1.41 1.63 3kcfB1 ILE 329 H 0.16 0.78 0.16 -0.55 8.25 8.80 3kcfB1 ILE 329 HA 0.21 0.23 1.13 -0.75 4.18 5.00 3kcfB1 ILE 329 HB 0.06 -0.03 -0.01 -0.04 1.89 1.87 3kcfB1 ILE 329 HG12 -0.02 -0.12 -0.21 -0.04 1.49 1.10 3kcfB1 ILE 329 HG13 0.01 0.32 -0.36 -0.04 1.21 1.13 3kcfB1 ILE 329 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 3kcfB1 ILE 329 HD13 -0.05 -0.02 -0.07 -0.04 0.88 0.71 3kcfB1 ALA 330 H 0.24 0.65 0.25 -0.55 8.40 9.00 3kcfB1 ALA 330 HA 0.21 0.09 0.76 -0.75 4.34 4.65 3kcfB1 ALA 330 HB3 -0.07 -0.00 -0.09 -0.04 1.41 1.20 3kcfB1 HIS 331 H 0.28 0.08 0.11 -0.55 8.41 8.33 3kcfB1 HIS 331 HA 0.03 0.19 0.53 -0.75 4.63 4.63 3kcfB1 HIS 331 HB2 0.04 0.09 0.05 -0.04 3.26 3.40 3kcfB1 HIS 331 HB3 0.07 -0.12 0.14 -0.04 3.20 3.25 3kcfB1 HIS 331 HD2 0.01 0.01 -0.09 -0.04 6.97 6.85 3kcfB1 HIS 331 HE1 0.03 0.13 -0.06 -0.04 7.75 7.81 3kcfB1 ARG 332 H 0.23 0.06 0.04 -0.55 8.46 8.23 3kcfB1 ARG 332 HA 0.16 0.03 0.27 -0.75 4.34 4.05 3kcfB1 ARG 332 HB2 0.03 0.32 -0.13 -0.04 1.90 2.08 3kcfB1 ARG 332 HB3 0.08 -0.02 0.01 -0.04 1.80 1.83 3kcfB1 ARG 332 HG2 0.10 -0.09 -0.14 -0.04 1.67 1.50 3kcfB1 ARG 332 HG3 -0.04 0.04 -0.53 -0.04 1.67 1.10 3kcfB1 ARG 332 HD2 0.07 -0.05 -0.05 -0.04 3.22 3.14 3kcfB1 ARG 332 HD3 -0.31 -0.05 -0.09 -0.04 3.22 2.73 3kcfB1 ASP 333 H 0.78 0.10 -0.59 -0.55 8.40 8.15 3kcfB1 ASP 333 HA 0.14 0.18 0.61 -0.75 4.63 4.80 3kcfB1 ASP 333 HB2 0.13 0.06 -0.19 -0.04 2.71 2.67 3kcfB1 ASP 333 HB3 0.20 0.07 0.07 -0.04 2.70 3.00 3kcfB1 LEU 334 H 0.06 0.09 -0.04 -0.55 8.37 7.93 3kcfB1 LEU 334 HA -0.40 0.13 0.53 -0.75 4.35 3.85 3kcfB1 LEU 334 HB2 -0.06 -0.05 0.14 -0.04 1.64 1.63 3kcfB1 LEU 334 HB3 -0.07 0.04 -0.16 -0.04 1.64 1.41 3kcfB1 LEU 334 HG -0.29 -0.05 0.04 -0.04 1.64 1.29 3kcfB1 LEU 334 HD13 -0.08 0.02 -0.05 -0.04 0.93 0.79 3kcfB1 LEU 334 HD23 -0.40 0.01 0.03 -0.04 0.89 0.49 3kcfB1 LYS 335 H -0.17 0.25 0.12 -0.55 8.42 8.07 3kcfB1 LYS 335 HA -0.32 0.11 0.32 -0.75 4.32 3.68 3kcfB1 LYS 335 HB2 -1.22 -0.07 0.04 -0.04 1.87 0.57 3kcfB1 LYS 335 HB3 -1.25 0.38 0.12 -0.04 1.79 0.99 3kcfB1 LYS 335 HG2 -0.22 0.24 -0.48 -0.04 1.46 0.96 3kcfB1 LYS 335 HG3 -0.21 -0.25 -0.17 -0.04 1.46 0.80 3kcfB1 LYS 335 HD2 -0.29 -0.04 -0.09 -0.04 1.69 1.22 3kcfB1 LYS 335 HD3 -0.27 0.03 -0.12 -0.04 1.68 1.28 3kcfB1 LYS 335 HE2 -0.06 0.06 -0.07 -0.04 2.99 2.88 3kcfB1 LYS 335 HE3 -0.09 -0.07 -0.12 -0.04 2.99 2.67 3kcfB1 SER 336 H 0.10 0.26 0.08 -0.55 8.46 8.36 3kcfB1 SER 336 HA 0.11 0.09 0.28 -0.75 4.49 4.21 3kcfB1 SER 336 HB2 0.26 0.00 -0.18 -0.04 3.95 4.00 3kcfB1 SER 336 HB3 0.30 0.11 0.05 -0.04 3.93 4.36 3kcfB1 LYS 337 H -0.01 0.13 -0.27 -0.55 8.42 7.71 3kcfB1 LYS 337 HA 0.08 -0.05 0.47 -0.75 4.32 4.07 3kcfB1 LYS 337 HB2 -0.12 0.01 -0.00 -0.04 1.87 1.72 3kcfB1 LYS 337 HB3 -0.09 0.04 0.02 -0.04 1.79 1.72 3kcfB1 LYS 337 HG2 -0.37 0.01 0.03 -0.04 1.46 1.09 3kcfB1 LYS 337 HG3 -0.49 -0.04 -0.01 -0.04 1.46 0.89 3kcfB1 LYS 337 HD2 -0.24 -0.01 -0.03 -0.04 1.69 1.37 3kcfB1 LYS 337 HD3 -0.26 0.01 -0.02 -0.04 1.68 1.37 3kcfB1 LYS 337 HE2 -1.00 0.03 -0.04 -0.04 2.99 1.94 3kcfB1 LYS 337 HE3 -1.12 0.00 -0.04 -0.04 2.99 1.79 3kcfB1 ASN 338 H -0.03 0.69 -0.29 -0.55 8.53 8.35 3kcfB1 ASN 338 HA 0.04 0.13 0.79 -0.75 4.76 4.97 3kcfB1 ASN 338 HB2 -0.03 0.02 0.19 -0.04 2.88 3.03 3kcfB1 ASN 338 HB3 0.10 0.10 0.22 -0.04 2.79 3.17 3kcfB1 ASN 338 HD21 0.07 -0.15 0.02 -0.04 7.03 6.93 3kcfB1 ASN 338 HD22 0.12 0.55 0.17 -0.04 7.74 8.54 3kcfB1 ILE 339 H 0.04 0.34 -0.27 -0.55 8.25 7.81 3kcfB1 ILE 339 HA 0.02 0.21 0.93 -0.75 4.18 4.59 3kcfB1 ILE 339 HB 0.04 -0.02 0.09 -0.04 1.89 1.95 3kcfB1 ILE 339 HG12 -0.00 0.04 -0.07 -0.04 1.49 1.42 3kcfB1 ILE 339 HG13 -0.02 -0.02 -0.54 -0.04 1.21 0.59 3kcfB1 ILE 339 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.69 3kcfB1 ILE 339 HD13 0.03 -0.03 -0.17 -0.04 0.88 0.68 3kcfB1 LEU 340 H -0.02 0.61 0.25 -0.55 8.37 8.67 3kcfB1 LEU 340 HA -0.02 0.23 0.80 -0.75 4.35 4.61 3kcfB1 LEU 340 HB2 -0.08 0.01 -0.05 -0.04 1.64 1.48 3kcfB1 LEU 340 HB3 -0.09 0.03 -0.16 -0.04 1.64 1.38 3kcfB1 LEU 340 HG 0.18 -0.01 -0.16 -0.04 1.64 1.61 3kcfB1 LEU 340 HD13 0.03 0.01 -0.29 -0.04 0.93 0.64 3kcfB1 LEU 340 HD23 0.08 -0.03 -0.27 -0.04 0.89 0.63 3kcfB1 VAL 341 H -0.10 0.58 0.05 -0.55 8.24 8.22 3kcfB1 VAL 341 HA -0.21 0.26 1.08 -0.75 4.13 4.50 3kcfB1 VAL 341 HB -0.43 -0.03 -0.15 -0.04 2.12 1.48 3kcfB1 VAL 341 HG13 -0.43 -0.03 -0.20 -0.04 0.97 0.27 3kcfB1 VAL 341 HG23 -0.70 -0.03 -0.24 -0.04 0.95 -0.05 3kcfB1 LYS 342 H -0.19 0.82 0.18 -0.55 8.42 8.67 3kcfB1 LYS 342 HA -0.06 0.04 0.47 -0.75 4.32 4.01 3kcfB1 LYS 342 HB2 -0.10 0.08 0.01 -0.04 1.87 1.81 3kcfB1 LYS 342 HB3 -0.02 -0.21 0.04 -0.04 1.79 1.55 3kcfB1 LYS 342 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.39 3kcfB1 LYS 342 HG3 -0.12 -0.02 -0.02 -0.04 1.46 1.25 3kcfB1 LYS 342 HD2 -0.51 -0.05 -0.27 -0.04 1.69 0.81 3kcfB1 LYS 342 HD3 -0.17 0.06 -0.32 -0.04 1.68 1.20 3kcfB1 LYS 342 HE2 -0.01 -0.08 -0.09 -0.04 2.99 2.77 3kcfB1 LYS 342 HE3 -0.09 0.12 -0.16 -0.04 2.99 2.82 3kcfB1 LYS 343 H 0.07 0.15 0.16 -0.55 8.42 8.25 3kcfB1 LYS 343 HA 0.31 0.14 0.39 -0.75 4.32 4.42 3kcfB1 LYS 343 HB2 0.04 0.00 0.10 -0.04 1.87 1.97 3kcfB1 LYS 343 HB3 0.05 0.07 0.08 -0.04 1.79 1.95 3kcfB1 LYS 343 HG2 -0.13 0.01 0.07 -0.04 1.46 1.37 3kcfB1 LYS 343 HG3 0.03 -0.06 0.15 -0.04 1.46 1.53 3kcfB1 LYS 343 HD2 -0.02 0.04 0.04 -0.04 1.69 1.71 3kcfB1 LYS 343 HD3 0.00 -0.01 0.06 -0.04 1.68 1.68 3kcfB1 LYS 343 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 3kcfB1 LYS 343 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 3kcfB1 ASN 344 H 0.01 0.04 -0.22 -0.55 8.53 7.81 3kcfB1 ASN 344 HA -0.00 0.17 0.47 -0.75 4.76 4.65 3kcfB1 ASN 344 HB2 -0.02 0.06 0.12 -0.04 2.88 3.00 3kcfB1 ASN 344 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.79 3kcfB1 ASN 344 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.93 3kcfB1 ASN 344 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 3kcfB1 GLY 345 H -0.05 0.34 -0.97 -0.55 8.43 7.21 3kcfB1 GLY 345 HA2 -0.21 0.07 0.17 -0.51 4.01 3.53 3kcfB1 GLY 345 HA3 -0.09 0.02 0.32 -0.51 4.01 3.74 3kcfB1 THR 346 H -0.10 -0.08 -0.42 -0.55 8.28 7.14 3kcfB1 THR 346 HA -0.09 0.23 0.66 -0.75 4.39 4.44 3kcfB1 THR 346 HB -0.06 -0.09 -0.16 -0.04 4.32 3.97 3kcfB1 THR 346 HG23 -0.08 0.01 -0.19 -0.04 1.22 0.92 3kcfB1 CYS 347 H -0.07 0.15 0.14 -0.55 8.50 8.17 3kcfB1 CYS 347 HA -0.13 0.30 1.16 -0.75 4.58 5.15 3kcfB1 CYS 347 HB2 -0.03 -0.04 0.01 -0.04 2.97 2.87 3kcfB1 CYS 347 HB3 -0.03 -0.04 -0.02 -0.04 2.97 2.84 3kcfB1 CYS 348 H -0.06 0.43 0.21 -0.55 8.50 8.53 3kcfB1 CYS 348 HA 0.02 0.36 0.34 -0.75 4.58 4.55 3kcfB1 CYS 348 HB2 0.04 -0.06 -0.65 -0.04 2.97 2.26 3kcfB1 CYS 348 HB3 -0.04 0.24 -0.22 -0.04 2.97 2.91 3kcfB1 ILE 349 H 0.06 0.59 0.31 -0.55 8.25 8.66 3kcfB1 ILE 349 HA 0.04 0.10 0.77 -0.75 4.18 4.33 3kcfB1 ILE 349 HB 0.08 0.03 0.13 -0.04 1.89 2.09 3kcfB1 ILE 349 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.42 3kcfB1 ILE 349 HG13 0.03 0.14 0.17 -0.04 1.21 1.51 3kcfB1 ILE 349 HG23 0.04 0.02 0.02 -0.04 0.93 0.97 3kcfB1 ILE 349 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 3kcfB1 ALA 350 H 0.12 0.65 0.38 -0.55 8.40 9.00 3kcfB1 ALA 350 HA 0.22 0.17 0.81 -0.75 4.34 4.79 3kcfB1 ALA 350 HB3 0.15 -0.03 -0.08 -0.04 1.41 1.40 3kcfB1 ASP 351 H 0.22 0.11 0.08 -0.55 8.40 8.26 3kcfB1 ASP 351 HA 0.18 -0.03 0.38 -0.75 4.63 4.41 3kcfB1 ASP 351 HB2 0.14 -0.01 -0.08 -0.04 2.71 2.72 3kcfB1 ASP 351 HB3 0.18 0.21 0.21 -0.04 2.70 3.26 3kcfB1 LEU 352 H 0.09 0.14 0.02 -0.55 8.37 8.08 3kcfB1 LEU 352 HA -0.28 0.26 0.79 -0.75 4.35 4.37 3kcfB1 LEU 352 HB2 -0.21 0.02 0.06 -0.04 1.64 1.47 3kcfB1 LEU 352 HB3 -0.24 0.06 0.08 -0.04 1.64 1.51 3kcfB1 LEU 352 HG -0.33 -0.10 -0.14 -0.04 1.64 1.02 3kcfB1 LEU 352 HD13 -0.74 0.04 -0.12 -0.04 0.93 0.08 3kcfB1 LEU 352 HD23 -0.13 0.04 -0.49 -0.04 0.89 0.27 3kcfB1 GLY 353 H 0.06 0.08 -0.35 -0.55 8.43 7.68 3kcfB1 GLY 353 HA2 0.02 0.09 0.42 -0.51 4.01 4.02 3kcfB1 GLY 353 HA3 0.12 -0.03 0.27 -0.51 4.01 3.86 3kcfB1 LEU 354 H -0.02 0.07 -0.20 -0.55 8.37 7.68 3kcfB1 LEU 354 HA 0.02 0.20 0.68 -0.75 4.35 4.50 3kcfB1 LEU 354 HB2 0.02 0.07 -0.07 -0.04 1.64 1.62 3kcfB1 LEU 354 HB3 0.04 0.03 0.02 -0.04 1.64 1.69 3kcfB1 LEU 354 HG 0.16 -0.13 -0.11 -0.04 1.64 1.52 3kcfB1 LEU 354 HD13 0.12 -0.01 -0.07 -0.04 0.93 0.93 3kcfB1 LEU 354 HD23 0.16 0.04 -0.14 -0.04 0.89 0.91 3kcfB1 ALA 355 H -0.11 0.00 -0.49 -0.55 8.40 7.26 3kcfB1 ALA 355 HA -0.09 0.18 0.40 -0.75 4.34 4.08 3kcfB1 ALA 355 HB3 -0.14 -0.02 0.00 -0.04 1.41 1.22 3kcfB1 VAL 356 H -0.03 0.41 0.26 -0.55 8.24 8.33 3kcfB1 VAL 356 HA -0.07 0.19 0.93 -0.75 4.13 4.43 3kcfB1 VAL 356 HB -0.18 -0.05 0.06 -0.04 2.12 1.90 3kcfB1 VAL 356 HG13 -0.31 0.05 -0.14 -0.04 0.97 0.54 3kcfB1 VAL 356 HG23 -0.09 -0.03 -0.18 -0.04 0.95 0.61 3kcfB1 ARG 357 H -0.06 0.04 0.17 -0.55 8.46 8.06 3kcfB1 ARG 357 HA -0.05 0.38 1.02 -0.75 4.34 4.94 3kcfB1 ARG 357 HB2 -0.09 -0.12 0.05 -0.04 1.90 1.70 3kcfB1 ARG 357 HB3 -0.11 0.01 0.01 -0.04 1.80 1.67 3kcfB1 ARG 357 HG2 -0.06 0.12 -0.15 -0.04 1.67 1.55 3kcfB1 ARG 357 HG3 -0.07 -0.03 -0.24 -0.04 1.67 1.29 3kcfB1 ARG 357 HD2 -0.08 -0.02 -0.06 -0.04 3.22 3.02 3kcfB1 ARG 357 HD3 -0.10 0.08 -0.09 -0.04 3.22 3.08 3kcfB1 HIS 358 H -0.25 0.49 0.22 -0.55 8.41 8.33 3kcfB1 HIS 358 HA -0.36 0.28 0.96 -0.75 4.63 4.76 3kcfB1 HIS 358 HB2 -1.75 0.00 -0.14 -0.04 3.26 1.33 3kcfB1 HIS 358 HB3 -1.60 0.05 0.04 -0.04 3.20 1.65 3kcfB1 HIS 358 HD2 -0.19 -0.09 -0.28 -0.04 6.97 6.37 3kcfB1 HIS 358 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.66 3kcfB1 ASP 359 H -0.64 0.69 0.29 -0.55 8.40 8.19 3kcfB1 ASP 359 HA -0.24 0.14 0.93 -0.75 4.63 4.70 3kcfB1 ASP 359 HB2 -0.20 0.09 0.02 -0.04 2.71 2.58 3kcfB1 ASP 359 HB3 -0.23 -0.14 0.10 -0.04 2.70 2.39 3kcfB1 SER 360 H -0.12 0.20 0.19 -0.55 8.46 8.17 3kcfB1 SER 360 HA 0.03 0.14 0.58 -0.75 4.49 4.49 3kcfB1 SER 360 HB2 0.04 0.07 0.04 -0.04 3.95 4.06 3kcfB1 SER 360 HB3 0.10 0.03 0.11 -0.04 3.93 4.13 3kcfB1 ALA 361 H -0.08 0.06 0.01 -0.55 8.40 7.85 3kcfB1 ALA 361 HA -0.03 0.13 0.41 -0.75 4.34 4.09 3kcfB1 ALA 361 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 3kcfB1 THR 362 H -0.10 -0.00 -0.22 -0.55 8.28 7.41 3kcfB1 THR 362 HA -0.04 0.23 0.72 -0.75 4.39 4.55 3kcfB1 THR 362 HB -0.05 0.05 0.08 -0.04 4.32 4.37 3kcfB1 THR 362 HG23 -0.05 -0.01 -0.07 -0.04 1.22 1.05 3kcfB1 ASP 363 H -0.11 0.06 -0.57 -0.55 8.40 7.22 3kcfB1 ASP 363 HA -0.09 0.07 0.40 -0.75 4.63 4.26 3kcfB1 ASP 363 HB2 0.03 0.06 0.00 -0.04 2.71 2.77 3kcfB1 ASP 363 HB3 0.02 0.09 -0.04 -0.04 2.70 2.74 3kcfB1 THR 364 H -0.24 0.05 -0.12 -0.55 8.28 7.43 3kcfB1 THR 364 HA -0.01 0.27 1.01 -0.75 4.39 4.90 3kcfB1 THR 364 HB -0.04 0.03 0.02 -0.04 4.32 4.29 3kcfB1 THR 364 HG23 -0.04 0.06 -0.17 -0.04 1.22 1.03 3kcfB1 ILE 365 H 0.01 0.30 0.20 -0.55 8.25 8.22 3kcfB1 ILE 365 HA -0.09 0.31 0.98 -0.75 4.18 4.62 3kcfB1 ILE 365 HB 0.03 0.13 0.14 -0.04 1.89 2.15 3kcfB1 ILE 365 HG12 0.10 0.03 0.08 -0.04 1.49 1.66 3kcfB1 ILE 365 HG13 0.05 -0.18 -0.36 -0.04 1.21 0.68 3kcfB1 ILE 365 HG23 0.21 0.01 -0.16 -0.04 0.93 0.95 3kcfB1 ILE 365 HD13 0.14 0.03 -0.03 -0.04 0.88 0.99 3kcfB1 ASP 366 H -0.06 0.24 0.14 -0.55 8.40 8.17 3kcfB1 ASP 366 HA -0.01 0.11 0.44 -0.75 4.63 4.42 3kcfB1 ASP 366 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 3kcfB1 ASP 366 HB3 -0.03 0.00 0.07 -0.04 2.70 2.70 3kcfB1 ILE 367 H -0.00 0.00 -0.53 -0.55 8.25 7.17 3kcfB1 ILE 367 HA 0.01 0.04 0.12 -0.75 4.18 3.59 3kcfB1 ILE 367 HB 0.09 0.02 -0.11 -0.04 1.89 1.86 3kcfB1 ILE 367 HG12 0.32 -0.01 0.01 -0.04 1.49 1.77 3kcfB1 ILE 367 HG13 0.36 0.02 0.08 -0.04 1.21 1.63 3kcfB1 ILE 367 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 3kcfB1 ILE 367 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 3kcfB1 HIS 371 HA 0.05 -0.03 0.45 -0.75 4.63 4.35 3kcfB1 HIS 371 HB2 0.04 -0.02 0.12 -0.04 3.26 3.35 3kcfB1 HIS 371 HB3 0.05 -0.01 -0.04 -0.04 3.20 3.16 3kcfB1 HIS 371 HD2 0.05 0.01 78.52 -0.04 6.97 85.50 3kcfB1 HIS 371 HE1 0.06 -0.01 0.02 -0.04 7.75 7.78 3kcfB1 ARG 372 H 0.10 0.22 0.13 -0.55 8.46 8.36 3kcfB1 ARG 372 HA 0.03 0.06 0.71 -0.75 4.34 4.39 3kcfB1 ARG 372 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 3kcfB1 ARG 372 HB3 0.05 -0.03 0.17 -0.04 1.80 1.95 3kcfB1 ARG 372 HG2 0.04 -0.01 -0.27 -0.04 1.67 1.38 3kcfB1 ARG 372 HG3 0.04 -0.01 0.02 -0.04 1.67 1.68 3kcfB1 ARG 372 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 3kcfB1 ARG 372 HD3 0.01 0.01 0.09 -0.04 3.22 3.29 3kcfB1 VAL 373 H 0.06 0.14 0.15 -0.55 8.24 8.04 3kcfB1 VAL 373 HA 0.08 0.24 1.00 -0.75 4.13 4.69 3kcfB1 VAL 373 HB 0.11 -0.20 0.11 -0.04 2.12 2.11 3kcfB1 VAL 373 HG13 0.11 0.03 -0.31 -0.04 0.97 0.77 3kcfB1 VAL 373 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 3kcfB1 GLY 374 H 0.09 0.03 0.09 -0.55 8.43 8.10 3kcfB1 GLY 374 HA2 0.09 -0.06 0.35 -0.51 4.01 3.89 3kcfB1 GLY 374 HA3 0.10 0.32 0.72 -0.51 4.01 4.64 3kcfB1 THR 375 H 0.08 0.13 0.10 -0.55 8.28 8.04 3kcfB1 THR 375 HA 0.06 0.07 0.51 -0.75 4.39 4.27 3kcfB1 THR 375 HB 0.14 0.01 0.01 -0.04 4.32 4.44 3kcfB1 THR 375 HG23 0.12 -0.02 -0.06 -0.04 1.22 1.21 3kcfB1 LYS 376 H 0.06 0.15 0.12 -0.55 8.42 8.19 3kcfB1 LYS 376 HA 0.04 0.13 0.25 -0.75 4.32 3.98 3kcfB1 LYS 376 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 3kcfB1 LYS 376 HB3 0.01 0.01 -0.19 -0.04 1.79 1.58 3kcfB1 LYS 376 HG2 0.01 0.23 -0.10 -0.04 1.46 1.56 3kcfB1 LYS 376 HG3 0.01 -0.07 -0.15 -0.04 1.46 1.21 3kcfB1 LYS 376 HD2 0.03 0.06 -0.02 -0.04 1.69 1.72 3kcfB1 LYS 376 HD3 0.03 -0.01 0.07 -0.04 1.68 1.72 3kcfB1 LYS 376 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 3kcfB1 LYS 376 HE3 0.02 0.08 0.01 -0.04 2.99 3.06 3kcfB1 ARG 377 H 0.09 0.07 -0.06 -0.55 8.46 8.01 3kcfB1 ARG 377 HA -0.02 0.08 0.25 -0.75 4.34 3.90 3kcfB1 ARG 377 HB2 0.05 0.02 0.06 -0.04 1.90 1.98 3kcfB1 ARG 377 HB3 0.15 -0.10 -0.01 -0.04 1.80 1.80 3kcfB1 ARG 377 HG2 -0.39 -0.01 -0.32 -0.04 1.67 0.90 3kcfB1 ARG 377 HG3 0.03 0.08 -0.05 -0.04 1.67 1.69 3kcfB1 ARG 377 HD2 0.11 -0.12 -0.05 -0.04 3.22 3.12 3kcfB1 ARG 377 HD3 -0.07 -0.04 -0.04 -0.04 3.22 3.03 3kcfB1 TYR 378 H 0.32 0.15 -0.69 -0.55 8.29 7.52 3kcfB1 TYR 378 HA 0.17 0.21 0.86 -0.75 4.56 5.04 3kcfB1 TYR 378 HB2 0.10 -0.02 -0.00 -0.04 3.06 3.09 3kcfB1 TYR 378 HB3 0.12 0.00 0.16 -0.04 2.98 3.22 3kcfB1 TYR 378 HD2 0.07 -0.01 -0.07 -0.04 7.15 7.11 3kcfB1 TYR 378 HE2 0.11 -0.03 -0.07 -0.04 6.85 6.83 3kcfB1 MET 379 H 0.12 0.69 -0.09 -0.55 8.47 8.65 3kcfB1 MET 379 HA 0.13 -0.03 0.47 -0.75 4.52 4.34 3kcfB1 MET 379 HB2 0.02 0.20 0.13 -0.04 2.15 2.46 3kcfB1 MET 379 HB3 -0.02 -0.04 -0.15 -0.04 2.03 1.77 3kcfB1 MET 379 HG2 0.05 -0.05 -0.04 -0.04 2.63 2.55 3kcfB1 MET 379 HG3 0.08 0.08 -0.19 -0.04 2.56 2.49 3kcfB1 MET 379 HE3 0.04 -0.03 -0.41 -0.04 2.10 1.67 3kcfB1 ALA 380 H 0.02 0.06 0.19 -0.55 8.40 8.11 3kcfB1 ALA 380 HA -1.15 0.24 0.43 -0.75 4.34 3.10 3kcfB1 ALA 380 HB3 -0.12 0.01 0.14 -0.04 1.41 1.40 3kcfB1 PRO 381 HA -0.19 0.07 0.35 -0.51 4.44 4.17 3kcfB1 PRO 381 HB2 -0.14 0.03 0.14 -0.04 2.28 2.28 3kcfB1 PRO 381 HB3 -0.12 0.12 0.05 -0.04 2.02 2.02 3kcfB1 PRO 381 HG2 -0.17 0.17 0.05 -0.04 2.03 2.04 3kcfB1 PRO 381 HG3 -0.28 0.11 0.05 -0.04 2.03 1.87 3kcfB1 PRO 381 HD2 -0.49 0.08 0.19 -0.04 3.68 3.41 3kcfB1 PRO 381 HD3 -1.57 0.21 0.21 -0.04 3.65 2.46 3kcfB1 GLU 382 H -0.14 0.20 -0.13 -0.55 8.60 7.99 3kcfB1 GLU 382 HA -0.08 0.11 0.30 -0.75 4.29 3.87 3kcfB1 GLU 382 HB2 -0.09 0.02 -0.12 -0.04 2.09 1.86 3kcfB1 GLU 382 HB3 -0.08 -0.00 -0.04 -0.04 1.99 1.83 3kcfB1 GLU 382 HG2 -0.07 -0.05 0.04 -0.04 2.34 2.22 3kcfB1 GLU 382 HG3 -0.07 0.15 0.08 -0.04 2.34 2.45 3kcfB1 VAL 383 H -0.11 0.36 -0.66 -0.55 8.24 7.28 3kcfB1 VAL 383 HA -0.04 0.08 0.70 -0.75 4.13 4.11 3kcfB1 VAL 383 HB -0.04 0.18 0.06 -0.04 2.12 2.28 3kcfB1 VAL 383 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 3kcfB1 VAL 383 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 3kcfB1 LEU 384 H -0.10 0.36 -0.08 -0.55 8.37 8.00 3kcfB1 LEU 384 HA -0.05 0.06 0.50 -0.75 4.35 4.11 3kcfB1 LEU 384 HB2 -0.11 0.09 0.08 -0.04 1.64 1.66 3kcfB1 LEU 384 HB3 -0.09 -0.09 0.07 -0.04 1.64 1.48 3kcfB1 LEU 384 HG -0.11 0.16 -0.30 -0.04 1.64 1.35 3kcfB1 LEU 384 HD13 -0.16 -0.02 -0.28 -0.04 0.93 0.43 3kcfB1 LEU 384 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.76 3kcfB1 ASP 385 H -0.06 0.24 -0.37 -0.55 8.40 7.66 3kcfB1 ASP 385 HA -0.04 0.20 0.80 -0.75 4.63 4.84 3kcfB1 ASP 385 HB2 -0.04 -0.00 0.12 -0.04 2.71 2.75 3kcfB1 ASP 385 HB3 -0.05 0.01 -0.06 -0.04 2.70 2.55 3kcfB1 ASP 386 H -0.03 0.30 -0.46 -0.55 8.40 7.66 3kcfB1 ASP 386 HA -0.03 0.04 0.36 -0.75 4.63 4.24 3kcfB1 ASP 386 HB2 -0.01 0.01 -0.00 -0.04 2.71 2.67 3kcfB1 ASP 386 HB3 -0.01 0.03 0.00 -0.04 2.70 2.68 3kcfB1 SER 387 H -0.05 0.13 -0.41 -0.55 8.46 7.58 3kcfB1 SER 387 HA -0.04 0.16 0.81 -0.75 4.49 4.67 3kcfB1 SER 387 HB2 -0.04 -0.07 0.14 -0.04 3.95 3.93 3kcfB1 SER 387 HB3 -0.04 0.13 0.07 -0.04 3.93 4.05 3kcfB1 ILE 388 H -0.06 0.25 -0.12 -0.55 8.25 7.76 3kcfB1 ILE 388 HA -0.10 -0.02 0.42 -0.75 4.18 3.73 3kcfB1 ILE 388 HB -0.10 -0.09 -0.20 -0.04 1.89 1.46 3kcfB1 ILE 388 HG12 -0.24 -0.02 -0.66 -0.04 1.49 0.53 3kcfB1 ILE 388 HG13 -0.20 -0.06 -0.12 -0.04 1.21 0.79 3kcfB1 ILE 388 HG23 -0.07 0.01 -0.07 -0.04 0.93 0.76 3kcfB1 ILE 388 HD13 -0.25 -0.00 -0.23 -0.04 0.88 0.36 3kcfB1 ASN 389 H -0.14 0.11 0.12 -0.55 8.53 8.08 3kcfB1 ASN 389 HA -0.11 0.17 0.60 -0.75 4.76 4.67 3kcfB1 ASN 389 HB2 -0.15 0.12 0.14 -0.04 2.88 2.94 3kcfB1 ASN 389 HB3 -0.17 -0.04 0.25 -0.04 2.79 2.78 3kcfB1 ASN 389 HD21 -0.76 0.05 -0.04 -0.04 7.03 6.24 3kcfB1 ASN 389 HD22 -0.70 0.02 0.03 -0.04 7.74 7.04 3kcfB1 MET 390 H -0.08 0.41 0.10 -0.55 8.47 8.36 3kcfB1 MET 390 HA -0.23 0.05 0.21 -0.75 4.52 3.79 3kcfB1 MET 390 HB2 0.05 -0.00 -0.03 -0.04 2.15 2.13 3kcfB1 MET 390 HB3 0.13 0.02 0.04 -0.04 2.03 2.18 3kcfB1 MET 390 HG2 -0.04 0.14 0.04 -0.04 2.63 2.73 3kcfB1 MET 390 HG3 0.01 0.03 -0.00 -0.04 2.56 2.56 3kcfB1 MET 390 HE3 -0.15 0.03 -0.06 -0.04 2.10 1.87 3kcfB1 LYS 391 H -0.06 -0.03 -0.65 -0.55 8.42 7.13 3kcfB1 LYS 391 HA 0.11 0.14 0.47 -0.75 4.32 4.29 3kcfB1 LYS 391 HB2 -0.04 -0.05 0.02 -0.04 1.87 1.76 3kcfB1 LYS 391 HB3 -0.04 0.01 -0.09 -0.04 1.79 1.63 3kcfB1 LYS 391 HG2 0.02 -0.00 0.01 -0.04 1.46 1.45 3kcfB1 LYS 391 HG3 0.08 0.03 0.07 -0.04 1.46 1.60 3kcfB1 LYS 391 HD2 0.06 0.02 -0.00 -0.04 1.69 1.72 3kcfB1 LYS 391 HD3 0.09 0.05 -0.05 -0.04 1.68 1.73 3kcfB1 LYS 391 HE2 0.02 -0.11 -0.08 -0.04 2.99 2.78 3kcfB1 LYS 391 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 3kcfB1 HIS 392 H -0.01 0.50 -0.16 -0.55 8.41 8.19 3kcfB1 HIS 392 HA 0.04 0.19 0.93 -0.75 4.63 5.03 3kcfB1 HIS 392 HB2 -0.09 0.06 0.14 -0.04 3.26 3.34 3kcfB1 HIS 392 HB3 -0.06 -0.13 -0.03 -0.04 3.20 2.93 3kcfB1 HIS 392 HD2 0.02 0.19 -0.30 -0.04 6.97 6.84 3kcfB1 HIS 392 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 3kcfB1 PHE 393 H 0.19 0.24 0.09 -0.55 8.34 8.31 3kcfB1 PHE 393 HA 0.32 0.15 0.31 -0.75 4.62 4.65 3kcfB1 PHE 393 HB2 -0.14 0.11 0.03 -0.04 3.15 3.11 3kcfB1 PHE 393 HB3 -0.38 -0.06 0.08 -0.04 3.06 2.66 3kcfB1 PHE 393 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.11 3kcfB1 PHE 393 HE2 -0.03 0.05 -0.24 -0.04 7.38 7.12 3kcfB1 PHE 393 HZ 0.02 0.02 -0.55 -0.04 7.32 6.77 3kcfB1 GLU 394 H -0.05 0.16 -0.06 -0.55 8.60 8.11 3kcfB1 GLU 394 HA -0.28 0.04 0.29 -0.75 4.29 3.58 3kcfB1 GLU 394 HB2 -0.09 -0.01 0.03 -0.04 2.09 1.98 3kcfB1 GLU 394 HB3 -0.09 0.05 -0.06 -0.04 1.99 1.84 3kcfB1 GLU 394 HG2 -0.07 -0.00 0.05 -0.04 2.34 2.28 3kcfB1 GLU 394 HG3 -0.07 0.06 0.02 -0.04 2.34 2.32 3kcfB1 SER 395 H -0.17 0.26 -1.05 -0.55 8.46 6.96 3kcfB1 SER 395 HA -0.17 -0.02 0.36 -0.75 4.49 3.91 3kcfB1 SER 395 HB2 -0.18 -0.09 0.08 -0.04 3.95 3.73 3kcfB1 SER 395 HB3 -0.56 0.36 0.10 -0.04 3.93 3.79 3kcfB1 PHE 396 H -0.41 0.78 0.04 -0.55 8.34 8.20 3kcfB1 PHE 396 HA -0.10 0.04 0.41 -0.75 4.62 4.21 3kcfB1 PHE 396 HB2 -0.51 0.09 0.04 -0.04 3.15 2.73 3kcfB1 PHE 396 HB3 -0.14 -0.09 -0.03 -0.04 3.06 2.75 3kcfB1 PHE 396 HD2 -0.00 -0.05 0.01 -0.04 7.28 7.21 3kcfB1 PHE 396 HE2 0.05 0.04 -0.10 -0.04 7.38 7.33 3kcfB1 PHE 396 HZ -0.00 0.05 -0.01 -0.04 7.32 7.32 3kcfB1 LYS 397 H -0.36 0.29 -0.25 -0.55 8.42 7.55 3kcfB1 LYS 397 HA -0.44 0.01 0.53 -0.75 4.32 3.66 3kcfB1 LYS 397 HB2 -0.33 0.15 0.13 -0.04 1.87 1.78 3kcfB1 LYS 397 HB3 -0.57 -0.05 0.06 -0.04 1.79 1.19 3kcfB1 LYS 397 HG2 -1.20 0.05 -0.01 -0.04 1.46 0.25 3kcfB1 LYS 397 HG3 -0.83 -0.03 -0.08 -0.04 1.46 0.48 3kcfB1 LYS 397 HD2 -0.36 0.02 -0.09 -0.04 1.69 1.22 3kcfB1 LYS 397 HD3 -0.30 -0.04 0.02 -0.04 1.68 1.32 3kcfB1 LYS 397 HE2 -0.16 -0.10 0.03 -0.04 2.99 2.72 3kcfB1 LYS 397 HE3 -0.15 0.05 0.06 -0.04 2.99 2.90 3kcfB1 ARG 398 H -0.13 0.51 -0.11 -0.55 8.46 8.17 3kcfB1 ARG 398 HA 0.01 0.07 0.35 -0.75 4.34 4.03 3kcfB1 ARG 398 HB2 -0.06 0.14 0.14 -0.04 1.90 2.08 3kcfB1 ARG 398 HB3 0.01 -0.05 0.07 -0.04 1.80 1.78 3kcfB1 ARG 398 HG2 -0.01 0.18 -0.02 -0.04 1.67 1.78 3kcfB1 ARG 398 HG3 -0.07 0.08 0.07 -0.04 1.67 1.70 3kcfB1 ARG 398 HD2 -0.07 -0.04 -0.11 -0.04 3.22 2.96 3kcfB1 ARG 398 HD3 -0.02 -0.25 -0.47 -0.04 3.22 2.45 3kcfB1 ALA 399 H -0.01 0.32 -0.39 -0.55 8.40 7.77 3kcfB1 ALA 399 HA 0.10 0.04 0.48 -0.75 4.34 4.21 3kcfB1 ALA 399 HB3 0.06 0.03 0.10 -0.04 1.41 1.55 3kcfB1 ASP 400 H 0.10 0.39 -0.20 -0.55 8.40 8.14 3kcfB1 ASP 400 HA 0.14 -0.05 0.50 -0.75 4.63 4.47 3kcfB1 ASP 400 HB2 0.28 0.24 0.36 -0.04 2.71 3.55 3kcfB1 ASP 400 HB3 0.18 -0.04 0.07 -0.04 2.70 2.88 3kcfB1 ILE 401 H 0.13 0.60 0.03 -0.55 8.25 8.46 3kcfB1 ILE 401 HA 0.01 -0.09 0.36 -0.75 4.18 3.70 3kcfB1 ILE 401 HB 0.08 0.20 0.19 -0.04 1.89 2.33 3kcfB1 ILE 401 HG12 0.15 0.04 0.10 -0.04 1.49 1.74 3kcfB1 ILE 401 HG13 0.06 0.11 0.06 -0.04 1.21 1.41 3kcfB1 ILE 401 HG23 -0.00 0.05 -0.04 -0.04 0.93 0.89 3kcfB1 ILE 401 HD13 0.04 -0.09 -0.04 -0.04 0.88 0.75 3kcfB1 TYR 402 H 0.23 0.44 -0.18 -0.55 8.29 8.23 3kcfB1 TYR 402 HA 0.21 0.22 0.40 -0.75 4.56 4.63 3kcfB1 TYR 402 HB2 0.12 0.11 0.17 -0.04 3.06 3.41 3kcfB1 TYR 402 HB3 0.09 -0.00 0.19 -0.04 2.98 3.22 3kcfB1 TYR 402 HD2 0.14 0.10 -0.08 -0.04 7.15 7.27 3kcfB1 TYR 402 HE2 -0.05 0.08 -0.27 -0.04 6.85 6.57 3kcfB1 ALA 403 H 0.21 0.42 -0.26 -0.55 8.40 8.23 3kcfB1 ALA 403 HA 0.04 0.08 0.51 -0.75 4.34 4.22 3kcfB1 ALA 403 HB3 0.21 0.05 0.14 -0.04 1.41 1.77 3kcfB1 MET 404 H 0.01 0.68 0.04 -0.55 8.47 8.66 3kcfB1 MET 404 HA -0.04 -0.08 0.31 -0.75 4.52 3.96 3kcfB1 MET 404 HB2 -0.10 -0.02 0.03 -0.04 2.15 2.02 3kcfB1 MET 404 HB3 -0.23 0.17 0.08 -0.04 2.03 2.00 3kcfB1 MET 404 HG2 -0.92 0.00 -0.16 -0.04 2.63 1.51 3kcfB1 MET 404 HG3 -0.15 -0.08 -0.02 -0.04 2.56 2.28 3kcfB1 MET 404 HE3 -0.17 0.01 -0.05 -0.04 2.10 1.84 3kcfB1 GLY 405 H -0.07 0.65 -0.43 -0.55 8.43 8.03 3kcfB1 GLY 405 HA2 -0.26 -0.06 0.29 -0.51 4.01 3.47 3kcfB1 GLY 405 HA3 0.04 0.20 0.24 -0.51 4.01 3.98 3kcfB1 LEU 406 H 0.13 0.44 -0.15 -0.55 8.37 8.25 3kcfB1 LEU 406 HA 0.30 0.00 0.40 -0.75 4.35 4.30 3kcfB1 LEU 406 HB2 0.10 0.16 0.17 -0.04 1.64 2.04 3kcfB1 LEU 406 HB3 -0.16 -0.12 0.06 -0.04 1.64 1.38 3kcfB1 LEU 406 HG -0.63 0.23 0.10 -0.04 1.64 1.29 3kcfB1 LEU 406 HD13 -0.18 -0.01 0.03 -0.04 0.93 0.73 3kcfB1 LEU 406 HD23 -0.90 -0.03 0.03 -0.04 0.89 -0.05 3kcfB1 VAL 407 H 0.23 0.48 -0.40 -0.55 8.24 8.00 3kcfB1 VAL 407 HA 0.38 -0.06 0.46 -0.75 4.13 4.15 3kcfB1 VAL 407 HB 0.18 0.33 0.22 -0.04 2.12 2.80 3kcfB1 VAL 407 HG13 0.26 -0.03 -0.21 -0.04 0.97 0.96 3kcfB1 VAL 407 HG23 0.19 -0.02 -0.07 -0.04 0.95 1.01 3kcfB1 PHE 408 H 0.34 0.69 0.05 -0.55 8.34 8.88 3kcfB1 PHE 408 HA 0.04 -0.06 0.30 -0.75 4.62 4.15 3kcfB1 PHE 408 HB2 0.05 0.21 0.10 -0.04 3.15 3.48 3kcfB1 PHE 408 HB3 -0.02 -0.06 -0.06 -0.04 3.06 2.88 3kcfB1 PHE 408 HD2 -0.02 -0.03 -0.06 -0.04 7.28 7.13 3kcfB1 PHE 408 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.23 3kcfB1 PHE 408 HZ -0.02 0.01 -0.05 -0.04 7.32 7.21 3kcfB1 TRP 409 H 0.60 0.48 -0.50 -0.55 7.97 8.00 3kcfB1 TRP 409 HA 0.33 -0.04 0.36 -0.75 4.62 4.52 3kcfB1 TRP 409 HB2 0.69 0.03 0.05 -0.04 3.23 3.96 3kcfB1 TRP 409 HB3 0.31 0.25 0.11 -0.04 3.23 3.86 3kcfB1 TRP 409 HD1 0.61 -0.01 -0.12 -0.04 7.22 7.66 3kcfB1 TRP 409 HE1 0.03 0.32 -0.23 -0.04 10.20 10.28 3kcfB1 TRP 409 HE3 0.07 0.11 -0.18 -0.04 7.59 7.55 3kcfB1 TRP 409 HZ2 0.10 0.02 -0.01 -0.04 7.44 7.51 3kcfB1 TRP 409 HZ3 -0.07 0.12 -0.48 -0.04 7.13 6.66 3kcfB1 TRP 409 HH2 0.15 -0.02 -0.12 -0.04 7.19 7.15 3kcfB1 GLU 410 H 0.48 0.45 -0.09 -0.55 8.60 8.89 3kcfB1 GLU 410 HA -0.09 0.05 0.41 -0.75 4.29 3.91 3kcfB1 GLU 410 HB2 0.31 0.03 0.12 -0.04 2.09 2.51 3kcfB1 GLU 410 HB3 0.35 -0.05 0.04 -0.04 1.99 2.29 3kcfB1 GLU 410 HG2 0.49 0.06 0.11 -0.04 2.34 2.96 3kcfB1 GLU 410 HG3 0.50 0.34 0.24 -0.04 2.34 3.38 3kcfB1 ILE 411 H 0.11 0.38 -0.27 -0.55 8.25 7.92 3kcfB1 ILE 411 HA 0.01 0.07 0.36 -0.75 4.18 3.86 3kcfB1 ILE 411 HB -0.09 0.08 0.11 -0.04 1.89 1.95 3kcfB1 ILE 411 HG12 0.06 -0.02 -0.12 -0.04 1.49 1.38 3kcfB1 ILE 411 HG13 0.14 0.14 -0.13 -0.04 1.21 1.32 3kcfB1 ILE 411 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.60 3kcfB1 ILE 411 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.64 3kcfB1 ALA 412 H -0.22 0.62 0.03 -0.55 8.40 8.29 3kcfB1 ALA 412 HA -0.51 -0.06 0.38 -0.75 4.34 3.40 3kcfB1 ALA 412 HB3 -1.17 0.02 0.09 -0.04 1.41 0.31 3kcfB1 ARG 413 H -0.32 0.58 -0.28 -0.55 8.46 7.89 3kcfB1 ARG 413 HA 0.27 -0.10 0.31 -0.75 4.34 4.05 3kcfB1 ARG 413 HB2 -0.78 0.14 0.12 -0.04 1.90 1.35 3kcfB1 ARG 413 HB3 -0.36 0.18 -0.04 -0.04 1.80 1.54 3kcfB1 ARG 413 HG2 -0.22 0.11 -0.06 -0.04 1.67 1.46 3kcfB1 ARG 413 HG3 -0.23 -0.14 0.09 -0.04 1.67 1.35 3kcfB1 ARG 413 HD2 -1.64 0.01 -0.03 -0.04 3.22 1.52 3kcfB1 ARG 413 HD3 -0.52 0.02 0.03 -0.04 3.22 2.71 3kcfB1 ARG 414 H -0.16 0.45 -1.05 -0.55 8.46 7.14 3kcfB1 ARG 414 HA -0.03 0.25 0.92 -0.75 4.34 4.72 3kcfB1 ARG 414 HB2 -0.06 0.03 0.09 -0.04 1.90 1.92 3kcfB1 ARG 414 HB3 -0.09 -0.09 0.29 -0.04 1.80 1.87 3kcfB1 ARG 414 HG2 -0.03 0.03 -0.62 -0.04 1.67 1.00 3kcfB1 ARG 414 HG3 0.04 0.04 -0.08 -0.04 1.67 1.62 3kcfB1 ARG 414 HD2 0.10 -0.12 -0.02 -0.04 3.22 3.14 3kcfB1 ARG 414 HD3 -0.05 0.28 0.21 -0.04 3.22 3.62 3kcfB1 CYS 415 H -0.18 0.78 0.14 -0.55 8.50 8.70 3kcfB1 CYS 415 HA -0.13 0.22 0.71 -0.75 4.58 4.62 3kcfB1 CYS 415 HB2 -0.26 -0.05 0.10 -0.04 2.97 2.72 3kcfB1 CYS 415 HB3 -0.28 0.01 0.24 -0.04 2.97 2.90 3kcfB1 SER 416 H -0.11 0.54 0.24 -0.55 8.46 8.58 3kcfB1 SER 416 HA 0.07 0.31 0.62 -0.75 4.49 4.73 3kcfB1 SER 416 HB2 -0.27 0.07 -0.05 -0.04 3.95 3.66 3kcfB1 SER 416 HB3 -0.09 -0.11 0.05 -0.04 3.93 3.73 3kcfB1 ILE 417 H 0.03 0.52 0.28 -0.55 8.25 8.53 3kcfB1 ILE 417 HA -0.01 0.07 0.90 -0.75 4.18 4.38 3kcfB1 ILE 417 HB 0.02 0.08 0.12 -0.04 1.89 2.06 3kcfB1 ILE 417 HG12 -0.04 -0.07 -0.06 -0.04 1.49 1.28 3kcfB1 ILE 417 HG13 -0.05 0.12 -0.20 -0.04 1.21 1.04 3kcfB1 ILE 417 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 3kcfB1 ILE 417 HD13 -0.04 -0.02 -0.03 -0.04 0.88 0.76 3kcfB1 GLY 418 H -0.00 0.14 0.16 -0.55 8.43 8.18 3kcfB1 GLY 418 HA2 0.00 0.03 0.35 -0.51 4.01 3.89 3kcfB1 GLY 418 HA3 0.01 0.06 0.39 -0.51 4.01 3.95 3kcfB1 GLY 419 H 0.03 0.06 -0.79 -0.55 8.43 7.18 3kcfB1 GLY 419 HA2 0.06 -0.01 0.20 -0.51 4.01 3.74 3kcfB1 GLY 419 HA3 0.03 0.15 0.65 -0.51 4.01 4.34 3kcfB1 ILE 420 H 0.04 0.39 -0.28 -0.55 8.25 7.85 3kcfB1 ILE 420 HA -0.05 0.15 0.72 -0.75 4.18 4.24 3kcfB1 ILE 420 HB -0.01 -0.03 0.03 -0.04 1.89 1.83 3kcfB1 ILE 420 HG12 0.03 0.31 0.14 -0.04 1.49 1.94 3kcfB1 ILE 420 HG13 0.05 -0.05 -0.12 -0.04 1.21 1.05 3kcfB1 ILE 420 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.86 3kcfB1 ILE 420 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.82 3kcfB1 HIS 421 H -0.25 0.30 0.20 -0.55 8.41 8.12 3kcfB1 HIS 421 HA 0.04 0.02 0.41 -0.75 4.63 4.35 3kcfB1 HIS 421 HB2 -0.02 0.11 -0.13 -0.04 3.26 3.18 3kcfB1 HIS 421 HB3 -0.02 -0.01 -0.27 -0.04 3.20 2.86 3kcfB1 HIS 421 HD2 -0.02 -0.00 -0.45 -0.04 6.97 6.46 3kcfB1 HIS 421 HE1 -0.03 -0.03 -0.10 -0.04 7.75 7.55 3kcfB1 GLU 422 H 0.13 0.22 0.16 -0.55 8.60 8.57 3kcfB1 GLU 422 HA -0.04 0.00 0.65 -0.75 4.29 4.15 3kcfB1 GLU 422 HB2 0.01 0.29 0.21 -0.04 2.09 2.55 3kcfB1 GLU 422 HB3 -0.05 -0.01 0.19 -0.04 1.99 2.07 3kcfB1 GLU 422 HG2 -0.03 -0.01 0.07 -0.04 2.34 2.33 3kcfB1 GLU 422 HG3 -0.01 -0.06 0.03 -0.04 2.34 2.26 3kcfB1 ASP 423 H -0.05 0.01 0.17 -0.55 8.40 7.99 3kcfB1 ASP 423 HA 0.06 0.19 0.70 -0.75 4.63 4.83 3kcfB1 ASP 423 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 3kcfB1 ASP 423 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 3kcfB1 TYR 424 H 0.07 0.14 0.13 -0.55 8.29 8.07 3kcfB1 TYR 424 HA -0.10 0.12 0.37 -0.75 4.56 4.19 3kcfB1 TYR 424 HB2 -0.12 0.23 -0.03 -0.04 3.06 3.10 3kcfB1 TYR 424 HB3 -0.12 -0.05 0.08 -0.04 2.98 2.85 3kcfB1 TYR 424 HD2 -0.07 0.04 -0.25 -0.04 7.15 6.83 3kcfB1 TYR 424 HE2 0.18 -0.09 -0.16 -0.04 6.85 6.74 3kcfB1 GLN 425 H -1.09 0.31 0.21 -0.55 8.47 7.35 3kcfB1 GLN 425 HA -0.33 0.09 0.70 -0.75 4.36 4.06 3kcfB1 GLN 425 HB2 -0.35 -0.00 -0.04 -0.04 2.15 1.72 3kcfB1 GLN 425 HB3 -0.62 -0.01 0.02 -0.04 2.02 1.37 3kcfB1 GLN 425 HG2 -0.46 0.13 -0.54 -0.04 2.40 1.49 3kcfB1 GLN 425 HG3 -1.36 -0.08 -0.09 -0.04 2.39 0.82 3kcfB1 GLN 425 HE21 -0.09 -0.05 0.00 -0.04 6.97 6.79 3kcfB1 GLN 425 HE22 -0.21 -0.04 -0.08 -0.04 7.69 7.31 3kcfB1 LEU 426 H 0.09 0.12 0.13 -0.55 8.37 8.16 3kcfB1 LEU 426 HA 0.27 0.11 0.65 -0.75 4.35 4.62 3kcfB1 LEU 426 HB2 0.22 -0.01 0.08 -0.04 1.64 1.88 3kcfB1 LEU 426 HB3 0.18 0.10 0.02 -0.04 1.64 1.90 3kcfB1 LEU 426 HG 0.58 -0.00 -0.05 -0.04 1.64 2.13 3kcfB1 LEU 426 HD13 0.22 -0.00 -0.01 -0.04 0.93 1.10 3kcfB1 LEU 426 HD23 0.46 -0.01 -0.00 -0.04 0.89 1.30 3kcfB1 PRO 427 HA -0.74 0.01 0.40 -0.51 4.44 3.60 3kcfB1 PRO 427 HB2 -0.41 0.09 0.00 -0.04 2.28 1.93 3kcfB1 PRO 427 HB3 -0.80 0.06 0.11 -0.04 2.02 1.35 3kcfB1 PRO 427 HG2 -0.54 0.01 0.01 -0.04 2.03 1.47 3kcfB1 PRO 427 HG3 -0.00 0.17 0.09 -0.04 2.03 2.25 3kcfB1 PRO 427 HD2 -0.14 0.04 0.13 -0.04 3.68 3.67 3kcfB1 PRO 427 HD3 0.23 0.10 0.22 -0.04 3.65 4.17 3kcfB1 TYR 428 H -0.92 0.11 0.15 -0.55 8.29 7.07 3kcfB1 TYR 428 HA -0.33 -0.02 0.28 -0.75 4.56 3.74 3kcfB1 TYR 428 HB2 -0.18 0.19 -0.15 -0.04 3.06 2.88 3kcfB1 TYR 428 HB3 -0.19 -0.01 -0.00 -0.04 2.98 2.74 3kcfB1 TYR 428 HD2 -0.28 0.03 -0.21 -0.04 7.15 6.65 3kcfB1 TYR 428 HE2 -0.30 0.12 -0.17 -0.04 6.85 6.46 3kcfB1 TYR 429 H 0.14 0.37 -0.40 -0.55 8.29 7.84 3kcfB1 TYR 429 HA 0.03 0.08 0.26 -0.75 4.56 4.18 3kcfB1 TYR 429 HB2 0.06 -0.04 0.10 -0.04 3.06 3.14 3kcfB1 TYR 429 HB3 0.06 0.23 0.14 -0.04 2.98 3.37 3kcfB1 TYR 429 HD2 0.08 0.07 -0.12 -0.04 7.15 7.14 3kcfB1 TYR 429 HE2 0.21 0.00 -0.05 -0.04 6.85 6.97 3kcfB1 ASP 430 H -0.70 -0.07 -0.56 -0.55 8.40 6.52 3kcfB1 ASP 430 HA -0.23 0.21 0.79 -0.75 4.63 4.64 3kcfB1 ASP 430 HB2 -0.30 0.02 0.07 -0.04 2.71 2.46 3kcfB1 ASP 430 HB3 -1.05 -0.00 -0.03 -0.04 2.70 1.57 3kcfB1 LEU 431 H -0.15 0.37 -0.21 -0.55 8.37 7.84 3kcfB1 LEU 431 HA -0.08 0.21 0.93 -0.75 4.35 4.65 3kcfB1 LEU 431 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 3kcfB1 LEU 431 HB3 -0.07 0.01 0.17 -0.04 1.64 1.70 3kcfB1 LEU 431 HG -0.16 -0.15 -0.21 -0.04 1.64 1.08 3kcfB1 LEU 431 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.78 3kcfB1 LEU 431 HD23 -0.10 0.11 -0.25 -0.04 0.89 0.61 3kcfB1 VAL 432 H -0.05 0.30 -0.20 -0.55 8.24 7.74 3kcfB1 VAL 432 HA -0.04 0.03 0.42 -0.75 4.13 3.78 3kcfB1 VAL 432 HB -0.03 0.04 -0.32 -0.04 2.12 1.78 3kcfB1 VAL 432 HG13 -0.01 -0.04 -0.24 -0.04 0.97 0.63 3kcfB1 VAL 432 HG23 -0.11 0.07 0.03 -0.04 0.95 0.90 3kcfB1 PRO 433 HA 0.01 0.07 0.41 -0.51 4.44 4.43 3kcfB1 PRO 433 HB2 0.00 0.10 -0.22 -0.04 2.28 2.12 3kcfB1 PRO 433 HB3 0.00 0.02 0.04 -0.04 2.02 2.05 3kcfB1 PRO 433 HG2 -0.01 -0.01 0.02 -0.04 2.03 1.99 3kcfB1 PRO 433 HG3 -0.01 0.06 0.00 -0.04 2.03 2.04 3kcfB1 PRO 433 HD2 -0.02 0.00 0.10 -0.04 3.68 3.72 3kcfB1 PRO 433 HD3 -0.03 0.16 0.16 -0.04 3.65 3.89 3kcfB1 SER 434 H 0.03 0.10 0.10 -0.55 8.46 8.14 3kcfB1 SER 434 HA 0.06 0.03 0.43 -0.75 4.49 4.25 3kcfB1 SER 434 HB2 0.05 0.02 0.14 -0.04 3.95 4.12 3kcfB1 SER 434 HB3 0.03 -0.00 0.15 -0.04 3.93 4.07 3kcfB1 ASP 435 H 0.04 0.09 0.16 -0.55 8.40 8.14 3kcfB1 ASP 435 HA 0.03 -0.07 0.37 -0.75 4.63 4.21 3kcfB1 ASP 435 HB2 0.02 -0.08 -0.07 -0.04 2.71 2.53 3kcfB1 ASP 435 HB3 0.02 0.33 0.43 -0.04 2.70 3.43 3kcfB1 PRO 436 HA -0.01 0.07 0.35 -0.51 4.44 4.34 3kcfB1 PRO 436 HB2 -0.02 -0.08 -0.16 -0.04 2.28 1.97 3kcfB1 PRO 436 HB3 -0.04 0.05 -0.00 -0.04 2.02 1.99 3kcfB1 PRO 436 HG2 0.01 -0.02 0.00 -0.04 2.03 1.98 3kcfB1 PRO 436 HG3 0.01 0.32 -0.03 -0.04 2.03 2.28 3kcfB1 PRO 436 HD2 0.03 -0.06 0.16 -0.04 3.68 3.77 3kcfB1 PRO 436 HD3 0.04 -0.05 0.25 -0.04 3.65 3.85 3kcfB1 SER 437 H -0.02 0.12 0.21 -0.55 8.46 8.21 3kcfB1 SER 437 HA -0.01 0.24 0.82 -0.75 4.49 4.78 3kcfB1 SER 437 HB2 -0.01 0.01 0.14 -0.04 3.95 4.04 3kcfB1 SER 437 HB3 -0.01 0.17 0.06 -0.04 3.93 4.12 3kcfB1 VAL 438 H -0.01 0.25 0.14 -0.55 8.24 8.07 3kcfB1 VAL 438 HA -0.03 0.08 0.30 -0.75 4.13 3.72 3kcfB1 VAL 438 HB -0.01 -0.00 0.08 -0.04 2.12 2.14 3kcfB1 VAL 438 HG13 -0.02 0.03 0.08 -0.04 0.97 1.02 3kcfB1 VAL 438 HG23 0.00 0.02 0.08 -0.04 0.95 1.00 3kcfB1 GLU 439 H -0.03 -0.01 -0.49 -0.55 8.60 7.53 3kcfB1 GLU 439 HA -0.04 0.17 0.53 -0.75 4.29 4.20 3kcfB1 GLU 439 HB2 -0.02 0.01 0.07 -0.04 2.09 2.10 3kcfB1 GLU 439 HB3 -0.03 -0.04 0.08 -0.04 1.99 1.96 3kcfB1 GLU 439 HG2 -0.03 0.02 -0.11 -0.04 2.34 2.17 3kcfB1 GLU 439 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 3kcfB1 GLU 440 H -0.04 0.05 0.04 -0.55 8.60 8.10 3kcfB1 GLU 440 HA -0.06 0.08 0.41 -0.75 4.29 3.97 3kcfB1 GLU 440 HB2 -0.05 -0.05 0.14 -0.04 2.09 2.09 3kcfB1 GLU 440 HB3 -0.05 0.10 0.11 -0.04 1.99 2.10 3kcfB1 GLU 440 HG2 -0.03 0.05 0.07 -0.04 2.34 2.39 3kcfB1 GLU 440 HG3 -0.03 -0.13 0.16 -0.04 2.34 2.30 3kcfB1 MET 441 H -0.08 0.38 -0.29 -0.55 8.47 7.94 3kcfB1 MET 441 HA -0.21 0.12 0.46 -0.75 4.52 4.13 3kcfB1 MET 441 HB2 -0.09 -0.01 0.00 -0.04 2.15 2.01 3kcfB1 MET 441 HB3 -0.17 0.09 -0.12 -0.04 2.03 1.79 3kcfB1 MET 441 HG2 -0.08 -0.09 -0.17 -0.04 2.63 2.25 3kcfB1 MET 441 HG3 -0.07 -0.03 -0.39 -0.04 2.56 2.03 3kcfB1 MET 441 HE3 -0.35 0.06 -0.08 -0.04 2.10 1.69 3kcfB1 ARG 442 H -0.09 0.53 -0.02 -0.55 8.46 8.33 3kcfB1 ARG 442 HA -0.11 -0.04 0.34 -0.75 4.34 3.78 3kcfB1 ARG 442 HB2 -0.07 0.23 0.29 -0.04 1.90 2.31 3kcfB1 ARG 442 HB3 -0.06 0.01 0.23 -0.04 1.80 1.93 3kcfB1 ARG 442 HG2 -0.06 -0.11 -0.15 -0.04 1.67 1.30 3kcfB1 ARG 442 HG3 -0.07 -0.08 -0.19 -0.04 1.67 1.29 3kcfB1 ARG 442 HD2 -0.04 0.13 0.11 -0.04 3.22 3.38 3kcfB1 ARG 442 HD3 -0.04 -0.10 0.01 -0.04 3.22 3.04 3kcfB1 LYS 443 H -0.08 0.59 -0.35 -0.55 8.42 8.02 3kcfB1 LYS 443 HA -0.06 -0.06 0.40 -0.75 4.32 3.84 3kcfB1 LYS 443 HB2 -0.05 -0.02 0.10 -0.04 1.87 1.86 3kcfB1 LYS 443 HB3 -0.07 0.15 0.13 -0.04 1.79 1.96 3kcfB1 LYS 443 HG2 -0.06 0.05 -0.16 -0.04 1.46 1.25 3kcfB1 LYS 443 HG3 -0.05 -0.10 0.07 -0.04 1.46 1.33 3kcfB1 LYS 443 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.60 3kcfB1 LYS 443 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.59 3kcfB1 LYS 443 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 3kcfB1 LYS 443 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 3kcfB1 VAL 444 H -0.14 0.47 -0.14 -0.55 8.24 7.88 3kcfB1 VAL 444 HA -0.10 0.00 0.60 -0.75 4.13 3.88 3kcfB1 VAL 444 HB -0.29 0.06 0.20 -0.04 2.12 2.05 3kcfB1 VAL 444 HG13 -0.13 -0.01 -0.12 -0.04 0.97 0.67 3kcfB1 VAL 444 HG23 -0.12 0.12 0.16 -0.04 0.95 1.07 3kcfB1 VAL 445 H -0.22 0.54 0.04 -0.55 8.24 8.05 3kcfB1 VAL 445 HA -0.13 0.26 0.55 -0.75 4.13 4.06 3kcfB1 VAL 445 HB -0.22 -0.04 -0.03 -0.04 2.12 1.79 3kcfB1 VAL 445 HG13 -0.15 0.01 -0.11 -0.04 0.97 0.67 3kcfB1 VAL 445 HG23 -0.44 0.04 -0.04 -0.04 0.95 0.47 3kcfB1 CYS 446 H -0.10 0.58 -0.01 -0.55 8.50 8.42 3kcfB1 CYS 446 HA -0.06 0.19 0.94 -0.75 4.58 4.90 3kcfB1 CYS 446 HB2 -0.07 0.10 0.12 -0.04 2.97 3.07 3kcfB1 CYS 446 HB3 -0.06 -0.04 -0.01 -0.04 2.97 2.83 3kcfB1 GLU 447 H -0.06 0.26 0.05 -0.55 8.60 8.31 3kcfB1 GLU 447 HA -0.03 0.08 0.57 -0.75 4.29 4.16 3kcfB1 GLU 447 HB2 -0.05 0.17 0.34 -0.04 2.09 2.51 3kcfB1 GLU 447 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.02 3kcfB1 GLU 447 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 3kcfB1 GLU 447 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.22 3kcfB1 GLN 448 H -0.05 0.52 0.24 -0.55 8.47 8.63 3kcfB1 GLN 448 HA -0.03 -0.04 0.34 -0.75 4.36 3.88 3kcfB1 GLN 448 HB2 -0.06 0.13 0.27 -0.04 2.15 2.44 3kcfB1 GLN 448 HB3 -0.04 -0.06 0.10 -0.04 2.02 1.98 3kcfB1 GLN 448 HG2 -0.04 -0.06 0.08 -0.04 2.40 2.35 3kcfB1 GLN 448 HG3 -0.05 0.06 0.14 -0.04 2.39 2.50 3kcfB1 GLN 448 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.83 3kcfB1 GLN 448 HE22 -0.05 -0.02 -0.07 -0.04 7.69 7.51 3kcfB1 LYS 449 H -0.05 -0.12 -1.30 -0.55 8.42 6.40 3kcfB1 LYS 449 HA -0.02 0.20 0.06 -0.75 4.32 3.80 3kcfB1 LYS 449 HB2 -0.01 0.07 -0.40 -0.04 1.87 1.49 3kcfB1 LYS 449 HB3 0.01 -0.13 0.24 -0.04 1.79 1.87 3kcfB1 LYS 449 HG2 0.01 -0.05 0.08 -0.04 1.46 1.46 3kcfB1 LYS 449 HG3 -0.02 0.35 -0.00 -0.04 1.46 1.75 3kcfB1 LYS 449 HD2 0.02 -0.09 0.04 -0.04 1.69 1.62 3kcfB1 LYS 449 HD3 0.01 -0.12 0.06 -0.04 1.68 1.58 3kcfB1 LYS 449 HE2 -0.00 -0.14 0.02 -0.04 2.99 2.83 3kcfB1 LYS 449 HE3 -0.01 0.09 0.07 -0.04 2.99 3.09 3kcfB1 LEU 450 H -0.04 0.56 -0.11 -0.55 8.37 8.22 3kcfB1 LEU 450 HA -0.01 0.11 0.72 -0.75 4.35 4.42 3kcfB1 LEU 450 HB2 -0.04 -0.02 -0.05 -0.04 1.64 1.48 3kcfB1 LEU 450 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.55 3kcfB1 LEU 450 HG -0.03 0.07 -0.16 -0.04 1.64 1.47 3kcfB1 LEU 450 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 3kcfB1 LEU 450 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 3kcfB1 ARG 451 H -0.05 0.21 0.16 -0.55 8.46 8.22 3kcfB1 ARG 451 HA -0.20 0.16 0.69 -0.75 4.34 4.23 3kcfB1 ARG 451 HB2 0.03 -0.05 -0.01 -0.04 1.90 1.84 3kcfB1 ARG 451 HB3 -0.27 0.10 0.01 -0.04 1.80 1.60 3kcfB1 ARG 451 HG2 0.30 -0.05 -0.04 -0.04 1.67 1.84 3kcfB1 ARG 451 HG3 -0.63 -0.04 0.06 -0.04 1.67 1.02 3kcfB1 ARG 451 HD2 -0.03 0.13 0.07 -0.04 3.22 3.36 3kcfB1 ARG 451 HD3 0.04 -0.07 -0.67 -0.04 3.22 2.47 3kcfB1 PRO 452 HA -0.71 -0.04 0.46 -0.51 4.44 3.64 3kcfB1 PRO 452 HB2 -1.66 0.07 -0.05 -0.04 2.28 0.60 3kcfB1 PRO 452 HB3 -2.15 -0.04 0.10 -0.04 2.02 -0.12 3kcfB1 PRO 452 HG2 -1.54 0.08 0.08 -0.04 2.03 0.60 3kcfB1 PRO 452 HG3 -1.87 -0.09 0.10 -0.04 2.03 0.14 3kcfB1 PRO 452 HD2 -2.51 0.13 0.14 -0.04 3.68 1.40 3kcfB1 PRO 452 HD3 -1.41 0.19 0.18 -0.04 3.65 2.56 3kcfB1 ASN 453 H -0.14 0.03 0.15 -0.55 8.53 8.03 3kcfB1 ASN 453 HA 0.02 0.16 0.63 -0.75 4.76 4.81 3kcfB1 ASN 453 HB2 -0.03 0.03 0.06 -0.04 2.88 2.91 3kcfB1 ASN 453 HB3 0.04 -0.06 0.10 -0.04 2.79 2.82 3kcfB1 ASN 453 HD21 -0.05 -0.02 -0.23 -0.04 7.03 6.69 3kcfB1 ASN 453 HD22 -0.01 -0.05 -0.20 -0.04 7.74 7.44 3kcfB1 ILE 454 H 0.09 0.17 0.13 -0.55 8.25 8.09 3kcfB1 ILE 454 HA -0.18 0.12 0.59 -0.75 4.18 3.96 3kcfB1 ILE 454 HB 0.07 -0.03 0.14 -0.04 1.89 2.03 3kcfB1 ILE 454 HG12 0.46 -0.00 -0.05 -0.04 1.49 1.85 3kcfB1 ILE 454 HG13 0.36 0.07 -0.01 -0.04 1.21 1.59 3kcfB1 ILE 454 HG23 0.04 0.02 -0.15 -0.04 0.93 0.80 3kcfB1 ILE 454 HD13 0.12 -0.03 0.03 -0.04 0.88 0.97 3kcfB1 PRO 455 HA -0.30 0.05 0.38 -0.51 4.44 4.06 3kcfB1 PRO 455 HB2 -1.29 -0.13 0.01 -0.04 2.28 0.84 3kcfB1 PRO 455 HB3 -0.41 0.01 0.10 -0.04 2.02 1.68 3kcfB1 PRO 455 HG2 -1.00 0.06 0.07 -0.04 2.03 1.13 3kcfB1 PRO 455 HG3 -0.46 0.10 0.08 -0.04 2.03 1.71 3kcfB1 PRO 455 HD2 -3.51 0.04 0.18 -0.04 3.68 0.35 3kcfB1 PRO 455 HD3 -0.90 0.39 0.37 -0.04 3.65 3.47 3kcfB1 ASN 456 H -0.14 0.15 0.17 -0.55 8.53 8.17 3kcfB1 ASN 456 HA -0.05 0.21 0.48 -0.75 4.76 4.65 3kcfB1 ASN 456 HB2 -0.05 0.01 0.14 -0.04 2.88 2.94 3kcfB1 ASN 456 HB3 -0.02 0.00 -0.03 -0.04 2.79 2.70 3kcfB1 ASN 456 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 3kcfB1 ASN 456 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 3kcfB1 ARG 457 H -0.09 0.06 -0.14 -0.55 8.46 7.73 3kcfB1 ARG 457 HA 0.06 0.09 0.37 -0.75 4.34 4.10 3kcfB1 ARG 457 HB2 0.04 0.03 0.07 -0.04 1.90 2.00 3kcfB1 ARG 457 HB3 0.05 -0.00 0.02 -0.04 1.80 1.82 3kcfB1 ARG 457 HG2 0.30 -0.00 -0.32 -0.04 1.67 1.61 3kcfB1 ARG 457 HG3 0.11 -0.02 0.01 -0.04 1.67 1.74 3kcfB1 ARG 457 HD2 0.10 0.04 -0.10 -0.04 3.22 3.22 3kcfB1 ARG 457 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.18 3kcfB1 TRP 458 H 0.04 0.25 -0.60 -0.55 7.97 7.11 3kcfB1 TRP 458 HA -0.01 -0.01 0.28 -0.75 4.62 4.12 3kcfB1 TRP 458 HB2 0.01 0.21 -0.06 -0.04 3.23 3.34 3kcfB1 TRP 458 HB3 -0.01 0.01 0.06 -0.04 3.23 3.25 3kcfB1 TRP 458 HD1 -0.02 -0.13 -0.26 -0.04 7.22 6.77 3kcfB1 TRP 458 HE1 -0.08 0.04 -0.07 -0.04 10.20 10.06 3kcfB1 TRP 458 HE3 0.03 0.02 0.01 -0.04 7.59 7.61 3kcfB1 TRP 458 HZ2 -0.32 0.02 -0.12 -0.04 7.44 6.98 3kcfB1 TRP 458 HZ3 0.16 0.00 -0.02 -0.04 7.13 7.23 3kcfB1 TRP 458 HH2 -0.74 0.12 0.04 -0.04 7.19 6.57 3kcfB1 GLN 459 H 0.13 0.30 -0.98 -0.55 8.47 7.37 3kcfB1 GLN 459 HA 0.09 0.12 0.64 -0.75 4.36 4.45 3kcfB1 GLN 459 HB2 0.05 0.10 0.03 -0.04 2.15 2.29 3kcfB1 GLN 459 HB3 0.05 -0.06 0.03 -0.04 2.02 2.00 3kcfB1 GLN 459 HG2 0.06 0.05 -0.11 -0.04 2.40 2.36 3kcfB1 GLN 459 HG3 0.04 -0.06 -0.01 -0.04 2.39 2.32 3kcfB1 GLN 459 HE21 0.07 -0.02 -0.09 -0.04 6.97 6.90 3kcfB1 GLN 459 HE22 0.07 0.03 -0.14 -0.04 7.69 7.61 3kcfB1 SER 460 H 0.10 0.52 0.06 -0.55 8.46 8.60 3kcfB1 SER 460 HA 0.04 0.02 0.35 -0.75 4.49 4.14 3kcfB1 SER 460 HB2 0.06 -0.17 0.16 -0.04 3.95 3.96 3kcfB1 SER 460 HB3 0.04 -0.06 0.02 -0.04 3.93 3.88 3kcfB1 CYS 461 H 0.03 0.07 -0.09 -0.55 8.50 7.96 3kcfB1 CYS 461 HA 0.00 0.32 1.01 -0.75 4.58 5.16 3kcfB1 CYS 461 HB2 -0.02 -0.04 0.12 -0.04 2.97 3.00 3kcfB1 CYS 461 HB3 -0.01 0.07 -0.03 -0.04 2.97 2.96 3kcfB1 GLU 462 H -0.01 0.19 0.13 -0.55 8.60 8.37 3kcfB1 GLU 462 HA -0.01 0.15 0.37 -0.75 4.29 4.05 3kcfB1 GLU 462 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 3kcfB1 GLU 462 HB3 -0.02 -0.06 0.14 -0.04 1.99 2.00 3kcfB1 GLU 462 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 3kcfB1 GLU 462 HG3 -0.02 -0.02 -0.17 -0.04 2.34 2.08 3kcfB1 ALA 463 H -0.04 0.10 -0.09 -0.55 8.40 7.82 3kcfB1 ALA 463 HA -0.07 0.09 0.35 -0.75 4.34 3.96 3kcfB1 ALA 463 HB3 -0.09 0.02 0.04 -0.04 1.41 1.33 3kcfB1 LEU 464 H -0.09 0.07 -0.22 -0.55 8.37 7.58 3kcfB1 LEU 464 HA -0.24 0.01 0.41 -0.75 4.35 3.77 3kcfB1 LEU 464 HB2 -0.07 -0.10 0.05 -0.04 1.64 1.47 3kcfB1 LEU 464 HB3 0.01 0.22 0.02 -0.04 1.64 1.85 3kcfB1 LEU 464 HG -0.90 0.02 0.03 -0.04 1.64 0.75 3kcfB1 LEU 464 HD13 -0.50 -0.01 0.01 -0.04 0.93 0.38 3kcfB1 LEU 464 HD23 -0.17 0.01 -0.02 -0.04 0.89 0.68 3kcfB1 ARG 465 H -0.01 0.28 -0.39 -0.55 8.46 7.79 3kcfB1 ARG 465 HA 0.07 0.11 0.49 -0.75 4.34 4.26 3kcfB1 ARG 465 HB2 0.01 0.06 0.13 -0.04 1.90 2.06 3kcfB1 ARG 465 HB3 0.02 -0.07 -0.04 -0.04 1.80 1.67 3kcfB1 ARG 465 HG2 0.04 -0.08 -0.00 -0.04 1.67 1.59 3kcfB1 ARG 465 HG3 0.07 0.07 0.07 -0.04 1.67 1.84 3kcfB1 ARG 465 HD2 0.04 -0.02 0.01 -0.04 3.22 3.20 3kcfB1 ARG 465 HD3 0.04 0.08 -0.28 -0.04 3.22 3.03 3kcfB1 VAL 466 H -0.03 0.70 0.05 -0.55 8.24 8.41 3kcfB1 VAL 466 HA -0.01 0.01 0.40 -0.75 4.13 3.77 3kcfB1 VAL 466 HB -0.05 0.11 0.19 -0.04 2.12 2.33 3kcfB1 VAL 466 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 3kcfB1 VAL 466 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 3kcfB1 MET 467 H -0.08 0.61 -0.10 -0.55 8.47 8.35 3kcfB1 MET 467 HA -0.06 -0.02 0.35 -0.75 4.52 4.03 3kcfB1 MET 467 HB2 -0.19 0.09 0.16 -0.04 2.15 2.17 3kcfB1 MET 467 HB3 -0.18 -0.02 -0.06 -0.04 2.03 1.73 3kcfB1 MET 467 HG2 -0.18 0.15 0.01 -0.04 2.63 2.57 3kcfB1 MET 467 HG3 -0.28 -0.06 -0.08 -0.04 2.56 2.10 3kcfB1 MET 467 HE3 -0.48 -0.01 -0.05 -0.04 2.10 1.52 3kcfB1 ALA 468 H 0.02 0.71 -0.06 -0.55 8.40 8.52 3kcfB1 ALA 468 HA 0.13 -0.05 0.32 -0.75 4.34 3.99 3kcfB1 ALA 468 HB3 0.23 0.03 0.10 -0.04 1.41 1.73 3kcfB1 LYS 469 H -0.00 0.46 -0.47 -0.55 8.42 7.85 3kcfB1 LYS 469 HA -0.04 0.02 0.47 -0.75 4.32 4.02 3kcfB1 LYS 469 HB2 -0.00 0.07 0.11 -0.04 1.87 2.01 3kcfB1 LYS 469 HB3 -0.02 0.11 0.17 -0.04 1.79 2.01 3kcfB1 LYS 469 HG2 -0.02 -0.04 -0.15 -0.04 1.46 1.21 3kcfB1 LYS 469 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 3kcfB1 LYS 469 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3kcfB1 LYS 469 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 3kcfB1 LYS 469 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3kcfB1 LYS 469 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 3kcfB1 ILE 470 H -0.04 0.54 0.02 -0.55 8.25 8.23 3kcfB1 ILE 470 HA -0.08 -0.05 0.28 -0.75 4.18 3.58 3kcfB1 ILE 470 HB 0.05 0.20 0.17 -0.04 1.89 2.27 3kcfB1 ILE 470 HG12 0.02 -0.09 0.00 -0.04 1.49 1.38 3kcfB1 ILE 470 HG13 -0.00 0.07 0.06 -0.04 1.21 1.29 3kcfB1 ILE 470 HG23 0.09 -0.03 -0.21 -0.04 0.93 0.74 3kcfB1 ILE 470 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 3kcfB1 MET 471 H -0.18 0.52 -0.32 -0.55 8.47 7.94 3kcfB1 MET 471 HA -0.73 -0.03 0.31 -0.75 4.52 3.32 3kcfB1 MET 471 HB2 -0.37 0.14 0.08 -0.04 2.15 1.97 3kcfB1 MET 471 HB3 -1.68 -0.00 -0.08 -0.04 2.03 0.23 3kcfB1 MET 471 HG2 -0.32 0.04 -0.05 -0.04 2.63 2.26 3kcfB1 MET 471 HG3 -0.12 -0.07 -0.06 -0.04 2.56 2.27 3kcfB1 MET 471 HE3 0.92 0.01 -0.06 -0.04 2.10 2.93 3kcfB1 ARG 472 H -0.36 0.48 -0.11 -0.55 8.46 7.91 3kcfB1 ARG 472 HA -0.24 0.00 0.42 -0.75 4.34 3.76 3kcfB1 ARG 472 HB2 -0.13 0.17 0.21 -0.04 1.90 2.11 3kcfB1 ARG 472 HB3 -0.09 -0.07 0.01 -0.04 1.80 1.60 3kcfB1 ARG 472 HG2 0.05 -0.03 0.05 -0.04 1.67 1.69 3kcfB1 ARG 472 HG3 -0.06 0.12 0.10 -0.04 1.67 1.79 3kcfB1 ARG 472 HD2 0.07 -0.04 0.01 -0.04 3.22 3.21 3kcfB1 ARG 472 HD3 0.07 -0.02 0.01 -0.04 3.22 3.23 3kcfB1 GLU 473 H -0.30 0.58 -0.14 -0.55 8.60 8.20 3kcfB1 GLU 473 HA -1.04 0.07 0.53 -0.75 4.29 3.11 3kcfB1 GLU 473 HB2 -0.14 0.01 0.07 -0.04 2.09 2.00 3kcfB1 GLU 473 HB3 -0.08 -0.03 0.18 -0.04 1.99 2.03 3kcfB1 GLU 473 HG2 -0.03 -0.00 -0.04 -0.04 2.34 2.23 3kcfB1 GLU 473 HG3 -0.12 0.12 -0.01 -0.04 2.34 2.29 3kcfB1 CYS 474 H -0.41 0.08 -1.02 -0.55 8.50 6.60 3kcfB1 CYS 474 HA -0.06 -0.00 0.81 -0.75 4.58 4.57 3kcfB1 CYS 474 HB2 -0.52 0.35 0.19 -0.04 2.97 2.95 3kcfB1 CYS 474 HB3 -0.11 -0.06 -0.01 -0.04 2.97 2.75 3kcfB1 TRP 475 H -0.15 0.20 0.17 -0.55 7.97 7.64 3kcfB1 TRP 475 HA 0.23 0.16 0.71 -0.75 4.62 4.97 3kcfB1 TRP 475 HB2 -0.02 -0.00 0.10 -0.04 3.23 3.27 3kcfB1 TRP 475 HB3 0.09 -0.01 0.13 -0.04 3.23 3.41 3kcfB1 TRP 475 HD1 -0.24 0.07 -0.29 -0.04 7.22 6.72 3kcfB1 TRP 475 HE1 -0.26 -0.20 -0.33 -0.04 10.20 9.37 3kcfB1 TRP 475 HE3 -0.03 0.01 -0.07 -0.04 7.59 7.45 3kcfB1 TRP 475 HZ2 0.02 0.02 -0.19 -0.04 7.44 7.26 3kcfB1 TRP 475 HZ3 -0.03 0.10 -0.08 -0.04 7.13 7.08 3kcfB1 TRP 475 HH2 0.04 -0.04 -0.10 -0.04 7.19 7.04 3kcfB1 TYR 476 H 0.01 0.08 -0.33 -0.55 8.29 7.49 3kcfB1 TYR 476 HA 0.13 0.03 0.35 -0.75 4.56 4.32 3kcfB1 TYR 476 HB2 0.09 0.03 -0.18 -0.04 3.06 2.95 3kcfB1 TYR 476 HB3 0.06 -0.19 -0.08 -0.04 2.98 2.74 3kcfB1 TYR 476 HD2 0.06 -0.03 -0.34 -0.04 7.15 6.80 3kcfB1 TYR 476 HE2 0.03 0.07 -0.04 -0.04 6.85 6.87 3kcfB1 ALA 477 H 0.18 0.14 0.18 -0.55 8.40 8.36 3kcfB1 ALA 477 HA 0.05 0.13 0.43 -0.75 4.34 4.20 3kcfB1 ALA 477 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 3kcfB1 ASN 478 H 0.10 0.05 -0.40 -0.55 8.53 7.73 3kcfB1 ASN 478 HA 0.01 0.16 0.84 -0.75 4.76 5.02 3kcfB1 ASN 478 HB2 -0.02 0.07 -0.00 -0.04 2.88 2.89 3kcfB1 ASN 478 HB3 -0.03 0.01 0.12 -0.04 2.79 2.84 3kcfB1 ASN 478 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.94 3kcfB1 ASN 478 HD22 -0.03 0.06 -0.02 -0.04 7.74 7.70 3kcfB1 GLY 479 H 0.01 0.23 0.07 -0.55 8.43 8.19 3kcfB1 GLY 479 HA2 0.08 0.17 0.25 -0.51 4.01 4.00 3kcfB1 GLY 479 HA3 0.01 0.01 0.29 -0.51 4.01 3.82 3kcfB1 ALA 480 H 0.01 0.04 -0.35 -0.55 8.40 7.55 3kcfB1 ALA 480 HA 0.01 0.09 0.40 -0.75 4.34 4.08 3kcfB1 ALA 480 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.40 3kcfB1 ALA 481 H 0.06 0.55 -0.29 -0.55 8.40 8.17 3kcfB1 ALA 481 HA 0.04 0.12 0.73 -0.75 4.34 4.48 3kcfB1 ALA 481 HB3 -0.14 -0.02 0.04 -0.04 1.41 1.26 3kcfB1 ARG 482 H 0.15 0.23 -0.23 -0.55 8.46 8.07 3kcfB1 ARG 482 HA 0.16 0.09 0.37 -0.75 4.34 4.21 3kcfB1 ARG 482 HB2 0.09 0.04 0.09 -0.04 1.90 2.08 3kcfB1 ARG 482 HB3 0.07 0.01 0.14 -0.04 1.80 1.98 3kcfB1 ARG 482 HG2 0.14 -0.05 -0.25 -0.04 1.67 1.47 3kcfB1 ARG 482 HG3 0.22 -0.10 -0.17 -0.04 1.67 1.59 3kcfB1 ARG 482 HD2 0.11 -0.13 0.08 -0.04 3.22 3.23 3kcfB1 ARG 482 HD3 0.17 0.06 0.08 -0.04 3.22 3.48 3kcfB1 LEU 483 H -0.00 0.59 0.35 -0.55 8.37 8.76 3kcfB1 LEU 483 HA 0.04 0.07 0.60 -0.75 4.35 4.31 3kcfB1 LEU 483 HB2 -0.03 0.04 0.09 -0.04 1.64 1.71 3kcfB1 LEU 483 HB3 0.01 -0.14 0.07 -0.04 1.64 1.54 3kcfB1 LEU 483 HG -0.01 0.13 0.11 -0.04 1.64 1.83 3kcfB1 LEU 483 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.82 3kcfB1 LEU 483 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 3kcfB1 THR 484 H 0.03 0.08 0.21 -0.55 8.28 8.04 3kcfB1 THR 484 HA 0.04 0.23 0.67 -0.75 4.39 4.58 3kcfB1 THR 484 HB 0.04 0.01 0.14 -0.04 4.32 4.47 3kcfB1 THR 484 HG23 0.02 0.06 0.05 -0.04 1.22 1.31 3kcfB1 ALA 485 H 0.11 0.24 0.15 -0.55 8.40 8.34 3kcfB1 ALA 485 HA 0.01 0.08 0.36 -0.75 4.34 4.03 3kcfB1 ALA 485 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 3kcfB1 LEU 486 H 0.04 0.03 -0.38 -0.55 8.37 7.52 3kcfB1 LEU 486 HA 0.03 0.16 0.41 -0.75 4.35 4.19 3kcfB1 LEU 486 HB2 0.04 -0.02 0.06 -0.04 1.64 1.68 3kcfB1 LEU 486 HB3 0.03 0.01 -0.07 -0.04 1.64 1.57 3kcfB1 LEU 486 HG 0.03 0.07 -0.02 -0.04 1.64 1.68 3kcfB1 LEU 486 HD13 0.02 0.01 -0.03 -0.04 0.93 0.89 3kcfB1 LEU 486 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 3kcfB1 ARG 487 H 0.03 0.06 -0.15 -0.55 8.46 7.85 3kcfB1 ARG 487 HA 0.02 0.08 0.41 -0.75 4.34 4.11 3kcfB1 ARG 487 HB2 0.02 -0.04 0.18 -0.04 1.90 2.02 3kcfB1 ARG 487 HB3 0.02 0.08 0.19 -0.04 1.80 2.04 3kcfB1 ARG 487 HG2 0.02 0.05 0.04 -0.04 1.67 1.74 3kcfB1 ARG 487 HG3 0.02 -0.01 -0.11 -0.04 1.67 1.53 3kcfB1 ARG 487 HD2 0.02 -0.02 0.06 -0.04 3.22 3.24 3kcfB1 ARG 487 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 3kcfB1 ILE 488 H 0.02 0.52 -0.12 -0.55 8.25 8.13 3kcfB1 ILE 488 HA 0.04 0.01 0.34 -0.75 4.18 3.82 3kcfB1 ILE 488 HB 0.04 0.07 0.07 -0.04 1.89 2.03 3kcfB1 ILE 488 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 3kcfB1 ILE 488 HG13 0.00 0.14 -0.08 -0.04 1.21 1.23 3kcfB1 ILE 488 HG23 0.18 -0.00 -0.16 -0.04 0.93 0.91 3kcfB1 ILE 488 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 3kcfB1 LYS 489 H 0.04 0.58 -0.24 -0.55 8.42 8.24 3kcfB1 LYS 489 HA 0.05 -0.02 0.31 -0.75 4.32 3.90 3kcfB1 LYS 489 HB2 0.04 0.12 -0.04 -0.04 1.87 1.95 3kcfB1 LYS 489 HB3 0.03 0.12 0.06 -0.04 1.79 1.97 3kcfB1 LYS 489 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 3kcfB1 LYS 489 HG3 0.04 0.01 -0.03 -0.04 1.46 1.43 3kcfB1 LYS 489 HD2 0.03 0.03 -0.11 -0.04 1.69 1.60 3kcfB1 LYS 489 HD3 0.03 -0.04 -0.22 -0.04 1.68 1.40 3kcfB1 LYS 489 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3kcfB1 LYS 489 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 3kcfB1 LYS 490 H 0.03 0.34 -0.73 -0.55 8.42 7.51 3kcfB1 LYS 490 HA 0.02 0.07 0.59 -0.75 4.32 4.24 3kcfB1 LYS 490 HB2 0.02 0.13 0.13 -0.04 1.87 2.10 3kcfB1 LYS 490 HB3 0.02 0.10 0.24 -0.04 1.79 2.12 3kcfB1 LYS 490 HG2 0.01 -0.04 -0.10 -0.04 1.46 1.29 3kcfB1 LYS 490 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 3kcfB1 LYS 490 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 3kcfB1 LYS 490 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3kcfB1 LYS 490 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3kcfB1 LYS 490 HE3 0.02 0.10 -0.05 -0.04 2.99 3.01 3kcfB1 THR 491 H 0.02 0.62 0.19 -0.55 8.28 8.56 3kcfB1 THR 491 HA 0.00 0.05 0.53 -0.75 4.39 4.21 3kcfB1 THR 491 HB 0.00 -0.02 0.10 -0.04 4.32 4.37 3kcfB1 THR 491 HG23 0.01 0.06 0.02 -0.04 1.22 1.27 3kcfB1 LEU 492 H 0.02 0.76 -0.14 -0.55 8.37 8.46 3kcfB1 LEU 492 HA -0.03 0.00 0.46 -0.75 4.35 4.03 3kcfB1 LEU 492 HB2 0.03 0.34 0.04 -0.04 1.64 2.00 3kcfB1 LEU 492 HB3 -0.02 -0.00 -0.10 -0.04 1.64 1.48 3kcfB1 LEU 492 HG -0.12 -0.02 -0.06 -0.04 1.64 1.39 3kcfB1 LEU 492 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3kcfB1 LEU 492 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 3kcfB1 SER 493 H 0.00 0.28 -0.53 -0.55 8.46 7.67 3kcfB1 SER 493 HA -0.01 0.03 0.49 -0.75 4.49 4.25 3kcfB1 SER 493 HB2 0.01 0.29 0.25 -0.04 3.95 4.46 3kcfB1 SER 493 HB3 0.01 0.14 0.23 -0.04 3.93 4.27 3kcfB1 GLN 494 H -0.00 0.43 -0.15 -0.55 8.47 8.20 3kcfB1 GLN 494 HA -0.01 0.05 0.42 -0.75 4.36 4.07 3kcfB1 GLN 494 HB2 -0.00 0.16 0.19 -0.04 2.15 2.46 3kcfB1 GLN 494 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3kcfB1 GLN 494 HG2 -0.00 0.00 0.02 -0.04 2.40 2.38 3kcfB1 GLN 494 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.31 3kcfB1 GLN 494 HE21 -0.00 0.02 0.00 -0.04 6.97 6.95 3kcfB1 GLN 494 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.64 3kcfB1 LEU 495 H -0.02 0.53 -0.13 -0.55 8.37 8.21 3kcfB1 LEU 495 HA -0.02 -0.01 0.39 -0.75 4.35 3.95 3kcfB1 LEU 495 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 3kcfB1 LEU 495 HB3 -0.04 0.11 0.12 -0.04 1.64 1.79 3kcfB1 LEU 495 HG -0.05 0.00 -0.26 -0.04 1.64 1.29 3kcfB1 LEU 495 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.81 3kcfB1 LEU 495 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 3kcfB1 SER 496 H -0.03 0.38 -0.55 -0.55 8.46 7.71 3kcfB1 SER 496 HA -0.04 -0.06 0.31 -0.75 4.49 3.95 3kcfB1 SER 496 HB2 -0.03 0.16 0.16 -0.04 3.95 4.19 3kcfB1 SER 496 HB3 -0.02 0.32 0.12 -0.04 3.93 4.31 3kcfB1 GLN 497 H -0.02 0.38 -0.29 -0.55 8.47 7.99 3kcfB1 GLN 497 HA -0.02 0.10 0.62 -0.75 4.36 4.31 3kcfB1 GLN 497 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 3kcfB1 GLN 497 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 3kcfB1 GLN 497 HG2 -0.01 0.02 -0.04 -0.04 2.40 2.33 3kcfB1 GLN 497 HG3 -0.01 0.19 0.07 -0.04 2.39 2.60 3kcfB1 GLN 497 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 3kcfB1 GLN 497 HE22 -0.00 0.04 -0.06 -0.04 7.69 7.62 3kcfB1 GLN 498 H -0.02 0.48 -0.00 -0.55 8.47 8.39 3kcfB1 GLN 498 HA -0.01 0.02 0.42 -0.75 4.36 4.03 3kcfB1 GLN 498 HB2 -0.02 0.09 0.16 -0.04 2.15 2.34 3kcfB1 GLN 498 HB3 -0.02 -0.06 0.06 -0.04 2.02 1.96 3kcfB1 GLN 498 HG2 -0.01 0.26 0.06 -0.04 2.40 2.67 3kcfB1 GLN 498 HG3 -0.01 -0.07 -0.00 -0.04 2.39 2.27 3kcfB1 GLN 498 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.92 3kcfB1 GLN 498 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 3kcfB1 GLU 499 H -0.03 0.46 -0.40 -0.55 8.60 8.09 3kcfB1 GLU 499 HA -0.03 0.02 0.40 -0.75 4.29 3.94 3kcfB1 GLU 499 HB2 -0.04 0.11 -0.03 -0.04 2.09 2.09 3kcfB1 GLU 499 HB3 -0.04 -0.11 0.06 -0.04 1.99 1.87 3kcfB1 GLU 499 HG2 -0.04 0.35 0.04 -0.04 2.34 2.65 3kcfB1 GLU 499 HG3 -0.05 -0.10 -0.07 -0.04 2.34 2.08 3kcfB1 GLY 500 H -0.02 0.68 -0.70 -0.55 8.43 7.84 3kcfB1 GLY 500 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 3kcfB1 GLY 500 HA3 -0.02 -0.05 0.37 -0.51 4.01 3.80 3kcfB1 ILE 501 H -0.02 0.54 -0.10 -0.55 8.25 8.12 3kcfB1 ILE 501 HA -0.03 0.19 0.61 -0.75 4.18 4.20 3kcfB1 ILE 501 HB -0.03 0.10 0.07 -0.04 1.89 1.99 3kcfB1 ILE 501 HG12 -0.04 -0.01 -0.09 -0.04 1.49 1.31 3kcfB1 ILE 501 HG13 -0.04 0.06 -0.29 -0.04 1.21 0.91 3kcfB1 ILE 501 HG23 -0.04 -0.02 0.01 -0.04 0.93 0.84 3kcfB1 ILE 501 HD13 -0.05 -0.04 0.00 -0.04 0.88 0.75