============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 9 1.040 30.076 3.466 21.024 -99.200 -91.000 TRP6 9 1.020 27.999 3.090 22.094 -99.200 -91.000 HIS 19 0.900 17.067 12.796 29.623 -99.200 -91.000 HIS 28 0.900 11.925 4.487 38.668 -99.200 -91.000 TRP 29 1.040 9.591 7.657 36.941 -99.200 -91.000 TRP6 29 1.020 7.332 7.102 36.513 -99.200 -91.000 PHE 35 1.000 -0.256 8.614 42.648 -99.200 -91.000 PHE 59 1.000 -2.443 28.825 34.622 -99.200 -91.000 HIS 61 0.900 -2.242 22.998 43.386 -99.200 -91.000 PHE 62 1.000 -1.450 20.965 36.065 -99.200 -91.000 PHE 76 1.000 19.341 17.583 26.644 -99.200 -91.000 PHE 83 1.000 21.368 25.430 22.762 -99.200 -91.000 TYR 111 0.840 0.086 6.356 30.798 -99.200 -91.000 PHE 144 1.000 -2.219 11.875 30.917 -99.200 -91.000 PHE 153 1.000 7.939 3.089 19.978 -99.200 -91.000 TYR 185 0.840 26.466 21.911 15.632 -99.200 -91.000 PHE 189 1.000 23.054 15.878 18.898 -99.200 -91.000 PHE 193 1.000 17.356 8.162 18.808 -99.200 -91.000 HIS 195 0.900 25.676 4.790 12.670 -99.200 -91.000 TYR 196 0.840 22.175 3.453 22.434 -99.200 -91.000 TYR 199 0.840 25.119 -1.265 22.252 -99.200 -91.000 HIS 202 0.900 14.934 -1.087 21.248 -99.200 -91.000 HIS 203 0.900 11.352 -9.991 18.716 -99.200 -91.000 HIS 206 0.900 10.234 -1.831 8.606 -99.200 -91.000 PHE 207 1.000 12.764 1.128 18.753 -99.200 -91.000 TRP 208 1.040 15.936 5.603 12.143 -99.200 -91.000 TRP6 208 1.020 16.469 6.968 13.997 -99.200 -91.000 HIS 225 0.900 2.811 25.007 25.545 -99.200 -91.000 PHE 229 1.000 2.117 31.587 27.111 -99.200 -91.000 HIS 231 0.900 -8.719 29.611 25.544 -99.200 -91.000 PHE 241 1.000 -0.487 33.014 32.370 -99.200 -91.000 PHE 245 1.000 3.619 28.858 31.278 -99.200 -91.000 PHE 249 1.000 6.513 27.320 26.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1naxA1 LYS 211 HA -0.01 -0.05 0.21 -0.75 4.32 3.72 1naxA1 LYS 211 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1naxA1 LYS 211 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.75 1naxA1 LYS 211 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1naxA1 LYS 211 HG3 0.01 -0.02 0.05 -0.04 1.46 1.46 1naxA1 LYS 211 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 1naxA1 LYS 211 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 1naxA1 LYS 211 HE2 0.04 -0.04 0.04 -0.04 2.99 3.00 1naxA1 LYS 211 HE3 0.05 -0.03 0.04 -0.04 2.99 3.00 1naxA1 PRO 212 HA -0.13 -0.01 0.45 -0.51 4.44 4.25 1naxA1 PRO 212 HB2 -0.54 0.04 -0.01 -0.04 2.28 1.73 1naxA1 PRO 212 HB3 -0.16 -0.02 0.11 -0.04 2.02 1.91 1naxA1 PRO 212 HG2 -0.13 -0.00 0.07 -0.04 2.03 1.92 1naxA1 PRO 212 HG3 -0.05 -0.01 0.06 -0.04 2.03 1.99 1naxA1 PRO 212 HD2 -0.02 0.05 0.16 -0.04 3.68 3.83 1naxA1 PRO 212 HD3 -0.04 0.11 0.15 -0.04 3.65 3.83 1naxA1 GLU 213 H -0.12 0.06 0.19 -0.55 8.60 8.17 1naxA1 GLU 213 HA -0.07 0.29 0.79 -0.75 4.29 4.55 1naxA1 GLU 213 HB2 0.01 -0.07 0.11 -0.04 2.09 2.09 1naxA1 GLU 213 HB3 0.04 0.03 0.08 -0.04 1.99 2.10 1naxA1 GLU 213 HG2 0.12 0.01 -0.03 -0.04 2.34 2.40 1naxA1 GLU 213 HG3 0.03 0.10 -0.10 -0.04 2.34 2.34 1naxA1 PRO 214 HA -0.12 -0.05 0.41 -0.51 4.44 4.17 1naxA1 PRO 214 HB2 -1.25 0.01 -0.08 -0.04 2.28 0.92 1naxA1 PRO 214 HB3 -0.52 0.04 0.04 -0.04 2.02 1.53 1naxA1 PRO 214 HG2 -1.36 0.04 0.05 -0.04 2.03 0.71 1naxA1 PRO 214 HG3 -1.52 0.03 0.01 -0.04 2.03 0.51 1naxA1 PRO 214 HD2 -0.12 0.11 0.16 -0.04 3.68 3.78 1naxA1 PRO 214 HD3 -0.17 0.16 -0.49 -0.04 3.65 3.12 1naxA1 THR 215 H -0.07 0.01 0.16 -0.55 8.28 7.83 1naxA1 THR 215 HA -0.00 0.24 0.52 -0.75 4.39 4.40 1naxA1 THR 215 HB 0.02 -0.07 0.24 -0.04 4.32 4.47 1naxA1 THR 215 HG23 -0.01 0.06 0.08 -0.04 1.22 1.31 1naxA1 ASP 216 H 0.07 0.18 0.19 -0.55 8.40 8.29 1naxA1 ASP 216 HA 0.28 0.20 0.52 -0.75 4.63 4.88 1naxA1 ASP 216 HB2 0.07 -0.04 0.15 -0.04 2.71 2.85 1naxA1 ASP 216 HB3 0.09 0.06 0.03 -0.04 2.70 2.83 1naxA1 GLU 217 H 0.05 0.09 0.02 -0.55 8.60 8.22 1naxA1 GLU 217 HA 0.05 0.14 0.44 -0.75 4.29 4.16 1naxA1 GLU 217 HB2 0.02 -0.01 0.14 -0.04 2.09 2.20 1naxA1 GLU 217 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 1naxA1 GLU 217 HG2 0.00 0.01 0.04 -0.04 2.34 2.36 1naxA1 GLU 217 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1naxA1 GLU 218 H -0.00 0.01 -0.34 -0.55 8.60 7.72 1naxA1 GLU 218 HA -0.04 0.10 0.45 -0.75 4.29 4.05 1naxA1 GLU 218 HB2 -0.16 0.00 0.07 -0.04 2.09 1.96 1naxA1 GLU 218 HB3 -0.15 0.07 0.06 -0.04 1.99 1.94 1naxA1 GLU 218 HG2 -0.05 0.10 0.03 -0.04 2.34 2.38 1naxA1 GLU 218 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.23 1naxA1 TRP 219 H 0.13 0.36 -0.41 -0.55 7.97 7.50 1naxA1 TRP 219 HA 0.01 0.04 0.41 -0.75 4.62 4.33 1naxA1 TRP 219 HB2 -0.01 0.11 0.17 -0.04 3.23 3.47 1naxA1 TRP 219 HB3 -0.01 -0.02 -0.04 -0.04 3.23 3.12 1naxA1 TRP 219 HD1 -0.02 -0.05 -0.15 -0.04 7.22 6.96 1naxA1 TRP 219 HE1 -0.09 0.04 -0.03 -0.04 10.20 10.08 1naxA1 TRP 219 HE3 -0.00 -0.08 0.07 -0.04 7.59 7.54 1naxA1 TRP 219 HZ2 -0.73 0.04 0.01 -0.04 7.44 6.73 1naxA1 TRP 219 HZ3 0.15 -0.04 -0.00 -0.04 7.13 7.20 1naxA1 TRP 219 HH2 -0.71 0.03 0.01 -0.04 7.19 6.48 1naxA1 GLU 220 H 0.17 0.34 -0.29 -0.55 8.60 8.28 1naxA1 GLU 220 HA 0.11 0.08 0.49 -0.75 4.29 4.21 1naxA1 GLU 220 HB2 0.06 0.11 0.17 -0.04 2.09 2.40 1naxA1 GLU 220 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 1naxA1 GLU 220 HG2 0.10 0.20 0.08 -0.04 2.34 2.68 1naxA1 GLU 220 HG3 0.05 -0.03 0.02 -0.04 2.34 2.33 1naxA1 LEU 221 H 0.05 0.40 -0.11 -0.55 8.37 8.17 1naxA1 LEU 221 HA 0.03 0.05 0.44 -0.75 4.35 4.11 1naxA1 LEU 221 HB2 -0.04 0.02 0.12 -0.04 1.64 1.70 1naxA1 LEU 221 HB3 -0.01 0.10 0.19 -0.04 1.64 1.89 1naxA1 LEU 221 HG 0.11 -0.01 -0.19 -0.04 1.64 1.51 1naxA1 LEU 221 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 1naxA1 LEU 221 HD23 -0.34 -0.00 -0.09 -0.04 0.89 0.42 1naxA1 ILE 222 H 0.07 0.68 -0.11 -0.55 8.25 8.34 1naxA1 ILE 222 HA 0.03 -0.03 0.34 -0.75 4.18 3.76 1naxA1 ILE 222 HB 0.25 0.11 0.18 -0.04 1.89 2.39 1naxA1 ILE 222 HG12 -0.10 -0.07 -0.00 -0.04 1.49 1.28 1naxA1 ILE 222 HG13 -0.06 0.18 0.10 -0.04 1.21 1.39 1naxA1 ILE 222 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.83 1naxA1 ILE 222 HD13 -0.35 0.01 -0.04 -0.04 0.88 0.45 1naxA1 LYS 223 H 0.14 0.44 -0.36 -0.55 8.42 8.09 1naxA1 LYS 223 HA 0.08 -0.02 0.44 -0.75 4.32 4.07 1naxA1 LYS 223 HB2 0.10 0.09 0.15 -0.04 1.87 2.17 1naxA1 LYS 223 HB3 0.07 0.11 0.11 -0.04 1.79 2.03 1naxA1 LYS 223 HG2 0.04 -0.00 -0.02 -0.04 1.46 1.43 1naxA1 LYS 223 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 1naxA1 LYS 223 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1naxA1 LYS 223 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1naxA1 LYS 223 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1naxA1 LYS 223 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 1naxA1 THR 224 H 0.06 0.39 -0.31 -0.55 8.28 7.87 1naxA1 THR 224 HA 0.03 0.05 0.49 -0.75 4.39 4.20 1naxA1 THR 224 HB 0.05 0.11 0.28 -0.04 4.32 4.72 1naxA1 THR 224 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 1naxA1 VAL 225 H 0.07 0.48 0.02 -0.55 8.24 8.26 1naxA1 VAL 225 HA 0.02 0.12 0.45 -0.75 4.13 3.97 1naxA1 VAL 225 HB 0.05 0.01 -0.17 -0.04 2.12 1.97 1naxA1 VAL 225 HG13 0.01 0.00 -0.02 -0.04 0.97 0.92 1naxA1 VAL 225 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 1naxA1 THR 226 H 0.05 0.52 -0.07 -0.55 8.28 8.24 1naxA1 THR 226 HA 0.09 0.05 0.35 -0.75 4.39 4.13 1naxA1 THR 226 HB 0.06 0.07 0.10 -0.04 4.32 4.50 1naxA1 THR 226 HG23 0.07 -0.03 -0.21 -0.04 1.22 1.01 1naxA1 GLU 227 H 0.06 0.50 -0.20 -0.55 8.60 8.42 1naxA1 GLU 227 HA 0.05 -0.03 0.39 -0.75 4.29 3.94 1naxA1 GLU 227 HB2 0.04 0.17 0.13 -0.04 2.09 2.39 1naxA1 GLU 227 HB3 0.03 -0.05 0.02 -0.04 1.99 1.96 1naxA1 GLU 227 HG2 0.03 -0.09 0.04 -0.04 2.34 2.28 1naxA1 GLU 227 HG3 0.04 0.15 0.15 -0.04 2.34 2.64 1naxA1 ALA 228 H 0.08 0.35 -0.38 -0.55 8.40 7.90 1naxA1 ALA 228 HA 0.06 0.02 0.39 -0.75 4.34 4.05 1naxA1 ALA 228 HB3 -0.03 0.08 0.12 -0.04 1.41 1.53 1naxA1 HIS 229 H 0.34 0.69 -0.07 -0.55 8.41 8.82 1naxA1 HIS 229 HA 0.01 0.03 0.36 -0.75 4.63 4.29 1naxA1 HIS 229 HB2 -0.06 -0.03 0.10 -0.04 3.26 3.23 1naxA1 HIS 229 HB3 0.01 0.10 0.23 -0.04 3.20 3.50 1naxA1 HIS 229 HD2 -0.05 -0.01 0.03 -0.04 6.97 6.90 1naxA1 HIS 229 HE1 -0.20 0.02 -0.11 -0.04 7.75 7.41 1naxA1 VAL 230 H 0.04 0.68 0.01 -0.55 8.24 8.43 1naxA1 VAL 230 HA -0.26 -0.02 0.32 -0.75 4.13 3.41 1naxA1 VAL 230 HB 0.01 0.07 0.11 -0.04 2.12 2.27 1naxA1 VAL 230 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.76 1naxA1 VAL 230 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 1naxA1 ALA 231 H 0.01 0.63 -0.28 -0.55 8.40 8.22 1naxA1 ALA 231 HA -0.01 -0.04 0.39 -0.75 4.34 3.92 1naxA1 ALA 231 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 1naxA1 THR 232 H -0.03 0.50 -0.50 -0.55 8.28 7.70 1naxA1 THR 232 HA -0.02 0.11 0.95 -0.75 4.39 4.68 1naxA1 THR 232 HB 0.03 -0.09 0.21 -0.04 4.32 4.43 1naxA1 THR 232 HG23 0.06 -0.03 -0.27 -0.04 1.22 0.94 1naxA1 ASN 233 H -0.15 0.36 -0.22 -0.55 8.53 7.98 1naxA1 ASN 233 HA -0.14 0.23 0.95 -0.75 4.76 5.05 1naxA1 ASN 233 HB2 -0.72 0.12 -0.12 -0.04 2.88 2.12 1naxA1 ASN 233 HB3 -0.32 -0.03 0.03 -0.04 2.79 2.42 1naxA1 ASN 233 HD21 -0.08 0.01 -0.03 -0.04 7.03 6.89 1naxA1 ASN 233 HD22 -0.19 -0.05 -0.05 -0.04 7.74 7.42 1naxA1 ALA 234 H -0.06 0.15 -0.36 -0.55 8.40 7.58 1naxA1 ALA 234 HA -0.03 -0.03 0.26 -0.75 4.34 3.78 1naxA1 ALA 234 HB3 -0.04 0.03 -0.09 -0.04 1.41 1.27 1naxA1 GLN 235 H -0.03 0.12 -0.36 -0.55 8.47 7.65 1naxA1 GLN 235 HA 0.04 0.31 0.92 -0.75 4.36 4.87 1naxA1 GLN 235 HB2 0.08 -0.10 0.05 -0.04 2.15 2.14 1naxA1 GLN 235 HB3 0.01 0.16 -0.11 -0.04 2.02 2.04 1naxA1 GLN 235 HG2 -0.07 0.03 -0.12 -0.04 2.40 2.20 1naxA1 GLN 235 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.28 1naxA1 GLN 235 HE21 0.07 -0.06 -0.02 -0.04 6.97 6.92 1naxA1 GLN 235 HE22 0.10 -0.03 -0.01 -0.04 7.69 7.71 1naxA1 GLY 236 H 0.01 0.15 -0.16 -0.55 8.43 7.88 1naxA1 GLY 236 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 1naxA1 GLY 236 HA3 0.01 0.00 0.27 -0.51 4.01 3.79 1naxA1 SER 237 H 0.04 0.18 -0.18 -0.55 8.46 7.95 1naxA1 SER 237 HA 0.05 0.14 0.73 -0.75 4.49 4.65 1naxA1 SER 237 HB2 0.03 -0.01 0.02 -0.04 3.95 3.95 1naxA1 SER 237 HB3 0.02 -0.01 -0.11 -0.04 3.93 3.79 1naxA1 HIS 238 H 0.12 0.11 0.08 -0.55 8.41 8.17 1naxA1 HIS 238 HA 0.07 0.08 0.39 -0.75 4.63 4.42 1naxA1 HIS 238 HB2 -0.05 0.06 0.13 -0.04 3.26 3.37 1naxA1 HIS 238 HB3 -0.13 -0.03 0.07 -0.04 3.20 3.07 1naxA1 HIS 238 HD2 -0.43 -0.01 -0.07 -0.04 6.97 6.41 1naxA1 HIS 238 HE1 0.17 0.08 0.03 -0.04 7.75 7.98 1naxA1 TRP 239 H -0.09 0.18 0.23 -0.55 7.97 7.74 1naxA1 TRP 239 HA -0.13 0.20 0.48 -0.75 4.62 4.41 1naxA1 TRP 239 HB2 -0.16 -0.01 -0.04 -0.04 3.23 2.98 1naxA1 TRP 239 HB3 -0.17 0.15 0.16 -0.04 3.23 3.33 1naxA1 TRP 239 HD1 -0.37 0.02 0.13 -0.04 7.22 6.96 1naxA1 TRP 239 HE1 -0.10 0.04 0.03 -0.04 10.20 10.13 1naxA1 TRP 239 HE3 -0.14 -0.05 -0.28 -0.04 7.59 7.07 1naxA1 TRP 239 HZ2 0.02 0.08 -0.01 -0.04 7.44 7.49 1naxA1 TRP 239 HZ3 -0.08 -0.04 -0.15 -0.04 7.13 6.81 1naxA1 TRP 239 HH2 -0.03 0.05 -0.40 -0.04 7.19 6.76 1naxA1 LYS 240 H -1.90 0.09 -0.11 -0.55 8.42 5.94 1naxA1 LYS 240 HA -0.69 0.07 0.28 -0.75 4.32 3.23 1naxA1 LYS 240 HB2 -0.24 -0.03 -0.03 -0.04 1.87 1.53 1naxA1 LYS 240 HB3 -0.38 0.02 0.04 -0.04 1.79 1.43 1naxA1 LYS 240 HG2 -3.22 -0.03 0.03 -0.04 1.46 -1.80 1naxA1 LYS 240 HG3 -0.50 0.01 0.02 -0.04 1.46 0.95 1naxA1 LYS 240 HD2 -0.74 0.00 -0.00 -0.04 1.69 0.91 1naxA1 LYS 240 HD3 -0.67 0.07 -0.03 -0.04 1.68 1.01 1naxA1 LYS 240 HE2 -0.17 0.02 0.01 -0.04 2.99 2.81 1naxA1 LYS 240 HE3 -0.22 0.01 0.01 -0.04 2.99 2.74 1naxA1 GLN 241 H -0.18 0.17 -0.84 -0.55 8.47 7.08 1naxA1 GLN 241 HA -0.05 0.20 0.91 -0.75 4.36 4.66 1naxA1 GLN 241 HB2 -0.02 0.12 0.01 -0.04 2.15 2.22 1naxA1 GLN 241 HB3 -0.02 -0.02 -0.02 -0.04 2.02 1.92 1naxA1 GLN 241 HG2 -0.04 0.04 -0.13 -0.04 2.40 2.23 1naxA1 GLN 241 HG3 -0.02 -0.12 -0.21 -0.04 2.39 2.00 1naxA1 GLN 241 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1naxA1 GLN 241 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.55 1naxA1 LYS 242 H -0.03 0.21 0.09 -0.55 8.42 8.14 1naxA1 LYS 242 HA -0.00 0.08 0.62 -0.75 4.32 4.27 1naxA1 LYS 242 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 1naxA1 LYS 242 HB3 0.02 0.14 0.10 -0.04 1.79 2.01 1naxA1 LYS 242 HG2 0.00 0.01 0.07 -0.04 1.46 1.51 1naxA1 LYS 242 HG3 0.01 -0.06 0.08 -0.04 1.46 1.45 1naxA1 LYS 242 HD2 0.01 -0.09 -0.01 -0.04 1.69 1.56 1naxA1 LYS 242 HD3 0.01 0.15 0.00 -0.04 1.68 1.80 1naxA1 LYS 242 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1naxA1 LYS 242 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 1naxA1 ARG 243 H -0.03 0.34 -0.20 -0.55 8.46 8.01 1naxA1 ARG 243 HA -0.04 0.10 0.43 -0.75 4.34 4.07 1naxA1 ARG 243 HB2 -0.18 -0.09 -0.29 -0.04 1.90 1.29 1naxA1 ARG 243 HB3 0.05 0.00 -0.17 -0.04 1.80 1.65 1naxA1 ARG 243 HG2 -0.09 0.13 -0.16 -0.04 1.67 1.51 1naxA1 ARG 243 HG3 -0.23 -0.03 -0.15 -0.04 1.67 1.22 1naxA1 ARG 243 HD2 -0.38 -0.08 -0.23 -0.04 3.22 2.49 1naxA1 ARG 243 HD3 0.15 -0.03 -0.22 -0.04 3.22 3.07 1naxA1 LYS 244 H -0.07 0.65 0.37 -0.55 8.42 8.81 1naxA1 LYS 244 HA 0.01 0.10 0.78 -0.75 4.32 4.46 1naxA1 LYS 244 HB2 -0.01 0.08 0.20 -0.04 1.87 2.10 1naxA1 LYS 244 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 1naxA1 LYS 244 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1naxA1 LYS 244 HG3 0.04 -0.05 0.06 -0.04 1.46 1.48 1naxA1 LYS 244 HD2 0.00 0.09 -0.42 -0.04 1.69 1.32 1naxA1 LYS 244 HD3 0.00 0.05 0.02 -0.04 1.68 1.72 1naxA1 LYS 244 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 1naxA1 LYS 244 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1naxA1 PHE 245 H 0.28 0.12 0.11 -0.55 8.34 8.30 1naxA1 PHE 245 HA 0.04 0.12 0.77 -0.75 4.62 4.80 1naxA1 PHE 245 HB2 0.02 -0.06 0.07 -0.04 3.15 3.13 1naxA1 PHE 245 HB3 0.02 0.08 -0.06 -0.04 3.06 3.06 1naxA1 PHE 245 HD2 0.03 0.02 -0.05 -0.04 7.28 7.24 1naxA1 PHE 245 HE2 0.03 0.00 -0.09 -0.04 7.38 7.28 1naxA1 PHE 245 HZ 0.02 -0.03 -0.07 -0.04 7.32 7.20 1naxA1 LEU 246 H 0.10 0.54 0.25 -0.55 8.37 8.71 1naxA1 LEU 246 HA -0.01 0.06 0.48 -0.75 4.35 4.13 1naxA1 LEU 246 HB2 -0.00 0.01 0.04 -0.04 1.64 1.65 1naxA1 LEU 246 HB3 0.03 -0.05 0.14 -0.04 1.64 1.72 1naxA1 LEU 246 HG -0.18 0.07 -0.09 -0.04 1.64 1.41 1naxA1 LEU 246 HD13 -0.30 -0.00 0.01 -0.04 0.93 0.59 1naxA1 LEU 246 HD23 -0.22 -0.03 -0.06 -0.04 0.89 0.54 1naxA1 PRO 247 HA 0.02 0.01 0.39 -0.51 4.44 4.35 1naxA1 PRO 247 HB2 -0.04 -0.10 0.10 -0.04 2.28 2.19 1naxA1 PRO 247 HB3 -0.01 -0.00 0.12 -0.04 2.02 2.09 1naxA1 PRO 247 HG2 -0.01 0.02 0.10 -0.04 2.03 2.11 1naxA1 PRO 247 HG3 0.01 0.10 0.13 -0.04 2.03 2.23 1naxA1 PRO 247 HD2 -0.09 0.03 0.20 -0.04 3.68 3.78 1naxA1 PRO 247 HD3 0.00 0.27 0.30 -0.04 3.65 4.18 1naxA1 GLU 248 H 0.01 0.12 0.16 -0.55 8.60 8.35 1naxA1 GLU 248 HA 0.01 0.14 0.37 -0.75 4.29 4.06 1naxA1 GLU 248 HB2 -0.00 0.03 0.13 -0.04 2.09 2.21 1naxA1 GLU 248 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 1naxA1 GLU 248 HG2 -0.00 0.01 -0.13 -0.04 2.34 2.18 1naxA1 GLU 248 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1naxA1 ASP 249 H -0.01 -0.00 -0.32 -0.55 8.40 7.52 1naxA1 ASP 249 HA -0.01 0.06 0.32 -0.75 4.63 4.25 1naxA1 ASP 249 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.70 1naxA1 ASP 249 HB3 -0.02 -0.02 -0.01 -0.04 2.70 2.61 1naxA1 ILE 250 H -0.05 0.24 -0.31 -0.55 8.25 7.58 1naxA1 ILE 250 HA -0.06 -0.05 0.44 -0.75 4.18 3.75 1naxA1 ILE 250 HB -0.16 0.20 0.05 -0.04 1.89 1.94 1naxA1 ILE 250 HG12 -0.12 -0.04 -0.04 -0.04 1.49 1.26 1naxA1 ILE 250 HG13 -0.11 -0.06 0.01 -0.04 1.21 1.01 1naxA1 ILE 250 HG23 -0.27 -0.03 -0.19 -0.04 0.93 0.40 1naxA1 ILE 250 HD13 -0.52 0.01 -0.01 -0.04 0.88 0.32 1naxA1 GLY 251 H -0.02 0.10 0.19 -0.55 8.43 8.15 1naxA1 GLY 251 HA2 0.02 -0.08 0.31 -0.51 4.01 3.75 1naxA1 GLY 251 HA3 0.02 0.13 0.71 -0.51 4.01 4.36 1naxA1 GLN 252 H -0.00 0.46 -0.19 -0.55 8.47 8.19 1naxA1 GLN 252 HA 0.01 0.03 0.56 -0.75 4.36 4.20 1naxA1 GLN 252 HB2 -0.00 0.19 0.03 -0.04 2.15 2.33 1naxA1 GLN 252 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.09 1naxA1 GLN 252 HG2 0.00 0.08 -0.25 -0.04 2.40 2.18 1naxA1 GLN 252 HG3 0.00 -0.04 -0.03 -0.04 2.39 2.29 1naxA1 GLN 252 HE21 -0.00 -0.05 -0.06 -0.04 6.97 6.82 1naxA1 GLN 252 HE22 -0.00 0.06 -0.09 -0.04 7.69 7.62 1naxA1 ALA 253 H 0.01 0.13 0.13 -0.55 8.40 8.12 1naxA1 ALA 253 HA 0.01 0.10 0.52 -0.75 4.34 4.22 1naxA1 ALA 253 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1naxA1 PRO 254 HA 0.00 0.10 0.48 -0.51 4.44 4.51 1naxA1 PRO 254 HB2 0.00 0.00 0.00 -0.04 2.28 2.25 1naxA1 PRO 254 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1naxA1 PRO 254 HG2 0.00 -0.06 0.14 -0.04 2.03 2.07 1naxA1 PRO 254 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 1naxA1 PRO 254 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 1naxA1 PRO 254 HD3 0.01 0.25 0.24 -0.04 3.65 4.10 1naxA1 ILE 255 H 0.00 0.17 -0.09 -0.55 8.25 7.79 1naxA1 ILE 255 HA 0.00 0.14 0.87 -0.75 4.18 4.44 1naxA1 ILE 255 HB 0.00 0.03 0.14 -0.04 1.89 2.02 1naxA1 ILE 255 HG12 0.00 -0.03 -0.04 -0.04 1.49 1.38 1naxA1 ILE 255 HG13 0.00 0.03 -0.01 -0.04 1.21 1.19 1naxA1 ILE 255 HG23 0.00 -0.03 -0.11 -0.04 0.93 0.75 1naxA1 ILE 255 HD13 0.00 0.04 -0.15 -0.04 0.88 0.73 1naxA1 VAL 256 H 0.00 0.23 0.08 -0.55 8.24 8.00 1naxA1 VAL 256 HA 0.00 0.12 0.35 -0.75 4.13 3.85 1naxA1 VAL 256 HB 0.00 -0.05 0.11 -0.04 2.12 2.14 1naxA1 VAL 256 HG13 0.00 0.00 -0.11 -0.04 0.97 0.82 1naxA1 VAL 256 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1naxA1 ASN 257 H 0.00 0.03 -0.19 -0.55 8.53 7.83 1naxA1 ASN 257 HA 0.00 0.22 0.65 -0.75 4.76 4.88 1naxA1 ASN 257 HB2 0.00 -0.03 0.03 -0.04 2.88 2.84 1naxA1 ASN 257 HB3 0.00 0.02 0.14 -0.04 2.79 2.91 1naxA1 ASN 257 HD21 0.00 0.02 -0.03 -0.04 7.03 6.99 1naxA1 ASN 257 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 1naxA1 ALA 258 H 0.00 0.32 -0.51 -0.55 8.40 7.66 1naxA1 ALA 258 HA 0.00 0.13 0.72 -0.75 4.34 4.44 1naxA1 ALA 258 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1naxA1 PRO 259 HA 0.00 -0.04 0.40 -0.51 4.44 4.30 1naxA1 PRO 259 HB2 0.01 0.02 0.05 -0.04 2.28 2.31 1naxA1 PRO 259 HB3 0.00 -0.03 0.06 -0.04 2.02 2.02 1naxA1 PRO 259 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1naxA1 PRO 259 HG3 0.00 0.05 0.08 -0.04 2.03 2.13 1naxA1 PRO 259 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1naxA1 PRO 259 HD3 0.00 0.28 0.30 -0.04 3.65 4.20 1naxA1 GLU 260 H 0.01 0.06 0.20 -0.55 8.60 8.32 1naxA1 GLU 260 HA 0.01 0.15 0.60 -0.75 4.29 4.30 1naxA1 GLU 260 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 1naxA1 GLU 260 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 1naxA1 GLU 260 HG2 0.01 0.11 0.01 -0.04 2.34 2.42 1naxA1 GLU 260 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 1naxA1 GLY 261 H 0.01 -0.02 0.04 -0.55 8.43 7.92 1naxA1 GLY 261 HA2 0.01 0.02 0.31 -0.51 4.01 3.84 1naxA1 GLY 261 HA3 0.02 0.01 0.34 -0.51 4.01 3.88 1naxA1 GLY 262 H 0.07 0.09 0.16 -0.55 8.43 8.21 1naxA1 GLY 262 HA2 0.09 0.19 0.88 -0.51 4.01 4.65 1naxA1 GLY 262 HA3 0.17 -0.04 0.37 -0.51 4.01 4.00 1naxA1 LYS 263 H 0.05 0.37 -0.02 -0.55 8.42 8.26 1naxA1 LYS 263 HA -0.02 0.03 0.40 -0.75 4.32 3.98 1naxA1 LYS 263 HB2 0.02 0.09 0.06 -0.04 1.87 1.99 1naxA1 LYS 263 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.79 1naxA1 LYS 263 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1naxA1 LYS 263 HG3 0.03 -0.15 0.07 -0.04 1.46 1.37 1naxA1 LYS 263 HD2 0.01 0.17 0.03 -0.04 1.69 1.87 1naxA1 LYS 263 HD3 0.01 -0.06 0.01 -0.04 1.68 1.59 1naxA1 LYS 263 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1naxA1 LYS 263 HE3 0.02 -0.12 -0.12 -0.04 2.99 2.73 1naxA1 VAL 264 H -0.05 0.16 0.17 -0.55 8.24 7.97 1naxA1 VAL 264 HA 0.02 0.38 1.00 -0.75 4.13 4.77 1naxA1 VAL 264 HB -0.16 -0.03 -0.05 -0.04 2.12 1.84 1naxA1 VAL 264 HG13 -0.06 -0.02 -0.36 -0.04 0.97 0.49 1naxA1 VAL 264 HG23 -0.14 0.01 -0.19 -0.04 0.95 0.60 1naxA1 ASP 265 H 0.07 0.70 0.14 -0.55 8.40 8.77 1naxA1 ASP 265 HA 0.03 0.07 0.57 -0.75 4.63 4.55 1naxA1 ASP 265 HB2 0.06 0.14 0.01 -0.04 2.71 2.87 1naxA1 ASP 265 HB3 0.09 -0.06 0.07 -0.04 2.70 2.76 1naxA1 LEU 266 H 0.03 0.26 0.23 -0.55 8.37 8.33 1naxA1 LEU 266 HA 0.09 0.15 0.31 -0.75 4.35 4.15 1naxA1 LEU 266 HB2 0.04 -0.07 0.14 -0.04 1.64 1.71 1naxA1 LEU 266 HB3 0.06 0.02 0.04 -0.04 1.64 1.72 1naxA1 LEU 266 HG -0.01 0.06 0.17 -0.04 1.64 1.82 1naxA1 LEU 266 HD13 0.01 0.00 0.08 -0.04 0.93 0.97 1naxA1 LEU 266 HD23 -0.07 0.04 0.02 -0.04 0.89 0.83 1naxA1 GLU 267 H 0.05 0.08 -0.13 -0.55 8.60 8.06 1naxA1 GLU 267 HA 0.08 0.13 0.42 -0.75 4.29 4.17 1naxA1 GLU 267 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1naxA1 GLU 267 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 1naxA1 GLU 267 HG2 0.14 0.01 -0.12 -0.04 2.34 2.34 1naxA1 GLU 267 HG3 0.09 0.04 0.03 -0.04 2.34 2.46 1naxA1 ALA 268 H 0.04 0.05 -0.19 -0.55 8.40 7.74 1naxA1 ALA 268 HA -0.25 0.04 0.37 -0.75 4.34 3.75 1naxA1 ALA 268 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1naxA1 PHE 269 H 0.23 0.66 -0.04 -0.55 8.34 8.65 1naxA1 PHE 269 HA 0.26 0.12 0.44 -0.75 4.62 4.68 1naxA1 PHE 269 HB2 0.07 0.08 0.03 -0.04 3.15 3.29 1naxA1 PHE 269 HB3 0.02 0.01 0.09 -0.04 3.06 3.14 1naxA1 PHE 269 HD2 0.01 0.11 -0.02 -0.04 7.28 7.35 1naxA1 PHE 269 HE2 -0.18 -0.02 -0.12 -0.04 7.38 7.02 1naxA1 PHE 269 HZ -1.41 -0.01 -0.16 -0.04 7.32 5.70 1naxA1 SER 270 H 0.13 0.40 -0.48 -0.55 8.46 7.96 1naxA1 SER 270 HA -0.10 0.03 0.39 -0.75 4.49 4.06 1naxA1 SER 270 HB2 0.06 0.11 0.18 -0.04 3.95 4.26 1naxA1 SER 270 HB3 0.00 0.14 0.19 -0.04 3.93 4.22 1naxA1 HIS 271 H 0.07 0.40 -0.03 -0.55 8.41 8.31 1naxA1 HIS 271 HA -0.14 0.04 0.49 -0.75 4.63 4.27 1naxA1 HIS 271 HB2 -0.44 0.09 0.14 -0.04 3.26 3.01 1naxA1 HIS 271 HB3 -0.22 -0.04 0.00 -0.04 3.20 2.91 1naxA1 HIS 271 HD2 -0.08 0.01 0.01 -0.04 6.97 6.86 1naxA1 HIS 271 HE1 -0.06 -0.07 -0.02 -0.04 7.75 7.56 1naxA1 PHE 272 H -0.28 0.53 -0.13 -0.55 8.34 7.91 1naxA1 PHE 272 HA -0.09 -0.01 0.40 -0.75 4.62 4.17 1naxA1 PHE 272 HB2 -0.23 0.21 0.15 -0.04 3.15 3.24 1naxA1 PHE 272 HB3 -0.17 -0.06 -0.04 -0.04 3.06 2.75 1naxA1 PHE 272 HD2 0.00 0.08 -0.10 -0.04 7.28 7.21 1naxA1 PHE 272 HE2 0.04 -0.00 -0.09 -0.04 7.38 7.28 1naxA1 PHE 272 HZ 0.04 -0.13 -0.39 -0.04 7.32 6.80 1naxA1 THR 273 H -0.33 0.67 -0.03 -0.55 8.28 8.04 1naxA1 THR 273 HA -0.42 -0.05 0.51 -0.75 4.39 3.68 1naxA1 THR 273 HB -0.28 -0.07 0.19 -0.04 4.32 4.13 1naxA1 THR 273 HG23 -1.00 0.04 0.06 -0.04 1.22 0.28 1naxA1 LYS 274 H -0.14 0.35 -0.53 -0.55 8.42 7.55 1naxA1 LYS 274 HA -0.09 0.06 0.60 -0.75 4.32 4.13 1naxA1 LYS 274 HB2 -0.10 0.16 0.16 -0.04 1.87 2.05 1naxA1 LYS 274 HB3 -0.08 -0.08 0.13 -0.04 1.79 1.71 1naxA1 LYS 274 HG2 -0.09 -0.06 0.03 -0.04 1.46 1.29 1naxA1 LYS 274 HG3 -0.15 0.45 0.14 -0.04 1.46 1.86 1naxA1 LYS 274 HD2 -0.22 -0.03 -0.01 -0.04 1.69 1.39 1naxA1 LYS 274 HD3 -0.11 -0.06 0.02 -0.04 1.68 1.50 1naxA1 LYS 274 HE2 -0.09 -0.01 -0.01 -0.04 2.99 2.85 1naxA1 LYS 274 HE3 -0.16 0.02 -0.05 -0.04 2.99 2.76 1naxA1 ILE 275 H -0.07 0.39 -0.27 -0.55 8.25 7.75 1naxA1 ILE 275 HA -0.04 0.21 1.00 -0.75 4.18 4.60 1naxA1 ILE 275 HB -0.02 -0.06 0.10 -0.04 1.89 1.87 1naxA1 ILE 275 HG12 0.04 0.18 0.10 -0.04 1.49 1.76 1naxA1 ILE 275 HG13 -0.01 -0.04 -0.30 -0.04 1.21 0.82 1naxA1 ILE 275 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 1naxA1 ILE 275 HD13 0.07 -0.03 -0.12 -0.04 0.88 0.76 1naxA1 ILE 276 H -0.13 0.28 -0.07 -0.55 8.25 7.77 1naxA1 ILE 276 HA -0.10 0.07 0.52 -0.75 4.18 3.91 1naxA1 ILE 276 HB -0.31 0.16 0.08 -0.04 1.89 1.78 1naxA1 ILE 276 HG12 -0.18 -0.04 -0.11 -0.04 1.49 1.12 1naxA1 ILE 276 HG13 -0.10 -0.06 0.09 -0.04 1.21 1.09 1naxA1 ILE 276 HG23 -0.46 0.06 0.04 -0.04 0.93 0.53 1naxA1 ILE 276 HD13 -0.44 0.01 -0.05 -0.04 0.88 0.36 1naxA1 THR 277 H -0.08 0.26 -0.17 -0.55 8.28 7.74 1naxA1 THR 277 HA -0.01 0.03 0.44 -0.75 4.39 4.10 1naxA1 THR 277 HB -0.00 -0.02 -0.02 -0.04 4.32 4.24 1naxA1 THR 277 HG23 0.02 -0.00 0.05 -0.04 1.22 1.24 1naxA1 PRO 278 HA -0.02 0.06 0.54 -0.51 4.44 4.51 1naxA1 PRO 278 HB2 -0.03 0.11 0.01 -0.04 2.28 2.33 1naxA1 PRO 278 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1naxA1 PRO 278 HG2 -0.02 0.12 0.07 -0.04 2.03 2.15 1naxA1 PRO 278 HG3 -0.02 0.01 -0.01 -0.04 2.03 1.97 1naxA1 PRO 278 HD2 -0.04 0.26 -0.26 -0.04 3.68 3.60 1naxA1 PRO 278 HD3 -0.03 0.06 -0.05 -0.04 3.65 3.59 1naxA1 ALA 279 H -0.04 0.30 -0.45 -0.55 8.40 7.66 1naxA1 ALA 279 HA -0.04 0.08 0.47 -0.75 4.34 4.09 1naxA1 ALA 279 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 1naxA1 ILE 280 H -0.02 0.51 -0.10 -0.55 8.25 8.09 1naxA1 ILE 280 HA -0.01 0.04 0.42 -0.75 4.18 3.89 1naxA1 ILE 280 HB 0.00 0.05 0.12 -0.04 1.89 2.02 1naxA1 ILE 280 HG12 0.07 -0.04 -0.02 -0.04 1.49 1.46 1naxA1 ILE 280 HG13 0.05 0.20 0.06 -0.04 1.21 1.48 1naxA1 ILE 280 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.69 1naxA1 ILE 280 HD13 0.19 -0.02 -0.15 -0.04 0.88 0.86 1naxA1 THR 281 H -0.01 0.43 -0.26 -0.55 8.28 7.89 1naxA1 THR 281 HA -0.01 0.01 0.40 -0.75 4.39 4.04 1naxA1 THR 281 HB -0.01 0.13 0.13 -0.04 4.32 4.53 1naxA1 THR 281 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 1naxA1 ARG 282 H -0.02 0.44 -0.24 -0.55 8.46 8.09 1naxA1 ARG 282 HA 0.00 0.00 0.47 -0.75 4.34 4.06 1naxA1 ARG 282 HB2 -0.03 0.05 0.14 -0.04 1.90 2.02 1naxA1 ARG 282 HB3 -0.02 0.28 0.20 -0.04 1.80 2.22 1naxA1 ARG 282 HG2 -0.02 -0.12 0.06 -0.04 1.67 1.55 1naxA1 ARG 282 HG3 -0.03 0.35 0.17 -0.04 1.67 2.12 1naxA1 ARG 282 HD2 -0.04 0.37 -0.05 -0.04 3.22 3.46 1naxA1 ARG 282 HD3 -0.03 -0.10 -0.03 -0.04 3.22 3.03 1naxA1 VAL 283 H -0.02 0.34 -0.33 -0.55 8.24 7.69 1naxA1 VAL 283 HA 0.01 0.04 0.39 -0.75 4.13 3.82 1naxA1 VAL 283 HB -0.02 0.17 0.16 -0.04 2.12 2.38 1naxA1 VAL 283 HG13 -0.02 -0.03 -0.06 -0.04 0.97 0.82 1naxA1 VAL 283 HG23 -0.04 0.07 0.06 -0.04 0.95 0.99 1naxA1 VAL 284 H -0.01 0.37 -0.20 -0.55 8.24 7.85 1naxA1 VAL 284 HA -0.05 0.02 0.44 -0.75 4.13 3.79 1naxA1 VAL 284 HB -0.00 0.14 0.19 -0.04 2.12 2.40 1naxA1 VAL 284 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.82 1naxA1 VAL 284 HG23 -0.02 0.05 0.03 -0.04 0.95 0.97 1naxA1 ASP 285 H 0.01 0.71 -0.01 -0.55 8.40 8.56 1naxA1 ASP 285 HA -0.01 -0.03 0.31 -0.75 4.63 4.16 1naxA1 ASP 285 HB2 0.02 0.09 0.12 -0.04 2.71 2.91 1naxA1 ASP 285 HB3 0.01 -0.02 -0.03 -0.04 2.70 2.63 1naxA1 PHE 286 H 0.12 0.57 -0.34 -0.55 8.34 8.14 1naxA1 PHE 286 HA -0.06 0.09 0.33 -0.75 4.62 4.23 1naxA1 PHE 286 HB2 -0.04 0.07 0.04 -0.04 3.15 3.18 1naxA1 PHE 286 HB3 -0.10 0.13 0.14 -0.04 3.06 3.19 1naxA1 PHE 286 HD2 -0.09 0.09 -0.33 -0.04 7.28 6.91 1naxA1 PHE 286 HE2 -0.12 0.01 -0.14 -0.04 7.38 7.08 1naxA1 PHE 286 HZ -0.22 0.02 -0.03 -0.04 7.32 7.05 1naxA1 ALA 287 H -0.13 0.48 -0.17 -0.55 8.40 8.04 1naxA1 ALA 287 HA -0.73 -0.04 0.40 -0.75 4.34 3.22 1naxA1 ALA 287 HB3 -1.03 0.03 0.09 -0.04 1.41 0.47 1naxA1 LYS 288 H -0.14 0.61 -0.18 -0.55 8.42 8.15 1naxA1 LYS 288 HA 0.09 -0.00 0.38 -0.75 4.32 4.03 1naxA1 LYS 288 HB2 -0.01 0.08 0.04 -0.04 1.87 1.94 1naxA1 LYS 288 HB3 0.03 -0.08 0.12 -0.04 1.79 1.82 1naxA1 LYS 288 HG2 0.02 0.29 0.03 -0.04 1.46 1.75 1naxA1 LYS 288 HG3 0.04 -0.08 -0.07 -0.04 1.46 1.31 1naxA1 LYS 288 HD2 0.24 -0.00 -0.07 -0.04 1.69 1.82 1naxA1 LYS 288 HD3 0.27 -0.02 -0.07 -0.04 1.68 1.82 1naxA1 LYS 288 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1naxA1 LYS 288 HE3 0.06 0.00 0.01 -0.04 2.99 3.02 1naxA1 LYS 289 H -0.21 0.36 -0.95 -0.55 8.42 7.06 1naxA1 LYS 289 HA -0.05 0.10 0.78 -0.75 4.32 4.40 1naxA1 LYS 289 HB2 -0.16 0.27 0.11 -0.04 1.87 2.05 1naxA1 LYS 289 HB3 -0.07 -0.12 0.14 -0.04 1.79 1.70 1naxA1 LYS 289 HG2 -0.02 -0.10 -0.01 -0.04 1.46 1.29 1naxA1 LYS 289 HG3 -0.03 0.23 -0.10 -0.04 1.46 1.51 1naxA1 LYS 289 HD2 0.03 0.11 0.02 -0.04 1.69 1.80 1naxA1 LYS 289 HD3 0.01 -0.10 0.01 -0.04 1.68 1.56 1naxA1 LYS 289 HE2 0.01 0.01 -0.13 -0.04 2.99 2.84 1naxA1 LYS 289 HE3 0.02 -0.02 -0.12 -0.04 2.99 2.83 1naxA1 LEU 290 H -0.14 0.53 -0.09 -0.55 8.37 8.12 1naxA1 LEU 290 HA -0.07 0.19 0.87 -0.75 4.35 4.58 1naxA1 LEU 290 HB2 -0.11 0.04 0.24 -0.04 1.64 1.77 1naxA1 LEU 290 HB3 -0.03 -0.14 0.07 -0.04 1.64 1.50 1naxA1 LEU 290 HG -0.58 0.25 0.00 -0.04 1.64 1.28 1naxA1 LEU 290 HD13 -0.53 -0.02 -0.02 -0.04 0.93 0.31 1naxA1 LEU 290 HD23 -0.18 0.02 -0.15 -0.04 0.89 0.53 1naxA1 PRO 291 HA -0.02 0.10 0.35 -0.51 4.44 4.36 1naxA1 PRO 291 HB2 -0.06 -0.03 0.03 -0.04 2.28 2.18 1naxA1 PRO 291 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 1naxA1 PRO 291 HG2 -0.02 0.03 0.06 -0.04 2.03 2.05 1naxA1 PRO 291 HG3 -0.02 0.09 0.00 -0.04 2.03 2.06 1naxA1 PRO 291 HD2 -0.03 0.02 0.22 -0.04 3.68 3.84 1naxA1 PRO 291 HD3 -0.03 0.49 0.20 -0.04 3.65 4.27 1naxA1 MET 292 H -0.12 0.11 -0.23 -0.55 8.47 7.69 1naxA1 MET 292 HA -0.42 0.07 0.35 -0.75 4.52 3.77 1naxA1 MET 292 HB2 -0.24 -0.02 0.03 -0.04 2.15 1.88 1naxA1 MET 292 HB3 -1.02 0.05 -0.08 -0.04 2.03 0.94 1naxA1 MET 292 HG2 -1.23 0.02 0.02 -0.04 2.63 1.40 1naxA1 MET 292 HG3 -0.37 -0.03 0.01 -0.04 2.56 2.12 1naxA1 MET 292 HE3 -0.25 -0.01 -0.01 -0.04 2.10 1.79 1naxA1 PHE 293 H 0.07 0.19 -0.30 -0.55 8.34 7.74 1naxA1 PHE 293 HA -0.00 0.03 0.41 -0.75 4.62 4.31 1naxA1 PHE 293 HB2 -0.07 -0.09 0.08 -0.04 3.15 3.03 1naxA1 PHE 293 HB3 -0.09 0.32 0.17 -0.04 3.06 3.42 1naxA1 PHE 293 HD2 -0.01 0.02 -0.23 -0.04 7.28 7.02 1naxA1 PHE 293 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.25 1naxA1 PHE 293 HZ -0.00 0.12 0.03 -0.04 7.32 7.43 1naxA1 CYS 294 H 0.10 0.45 -0.05 -0.55 8.50 8.45 1naxA1 CYS 294 HA -0.01 0.04 0.34 -0.75 4.58 4.20 1naxA1 CYS 294 HB2 0.01 0.01 0.01 -0.04 2.97 2.96 1naxA1 CYS 294 HB3 0.02 -0.05 0.04 -0.04 2.97 2.94 1naxA1 GLU 295 H -0.03 0.30 -0.59 -0.55 8.60 7.73 1naxA1 GLU 295 HA -0.02 0.10 0.66 -0.75 4.29 4.28 1naxA1 GLU 295 HB2 0.01 0.11 0.04 -0.04 2.09 2.22 1naxA1 GLU 295 HB3 0.02 -0.10 0.15 -0.04 1.99 2.02 1naxA1 GLU 295 HG2 -0.00 -0.04 -0.03 -0.04 2.34 2.23 1naxA1 GLU 295 HG3 -0.01 0.02 -0.12 -0.04 2.34 2.18 1naxA1 LEU 296 H -0.15 0.47 -0.44 -0.55 8.37 7.71 1naxA1 LEU 296 HA -0.03 0.05 0.76 -0.75 4.35 4.38 1naxA1 LEU 296 HB2 -0.37 0.26 0.11 -0.04 1.64 1.60 1naxA1 LEU 296 HB3 -0.15 -0.14 0.01 -0.04 1.64 1.32 1naxA1 LEU 296 HG 0.08 0.21 0.00 -0.04 1.64 1.89 1naxA1 LEU 296 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 1naxA1 LEU 296 HD23 0.08 -0.04 -0.03 -0.04 0.89 0.86 1naxA1 PRO 297 HA -0.05 0.12 0.42 -0.51 4.44 4.42 1naxA1 PRO 297 HB2 -0.04 -0.23 0.10 -0.04 2.28 2.07 1naxA1 PRO 297 HB3 -0.03 0.08 0.16 -0.04 2.02 2.18 1naxA1 PRO 297 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 1naxA1 PRO 297 HG3 -0.03 0.14 0.12 -0.04 2.03 2.22 1naxA1 PRO 297 HD2 -0.05 -0.01 0.22 -0.04 3.68 3.79 1naxA1 PRO 297 HD3 -0.03 0.23 0.27 -0.04 3.65 4.09 1naxA1 CYS 298 H -0.04 0.18 0.21 -0.55 8.50 8.30 1naxA1 CYS 298 HA -0.07 0.19 0.45 -0.75 4.58 4.40 1naxA1 CYS 298 HB2 -0.03 0.09 0.15 -0.04 2.97 3.14 1naxA1 CYS 298 HB3 -0.02 -0.04 0.13 -0.04 2.97 3.00 1naxA1 GLU 299 H -0.03 0.05 -0.20 -0.55 8.60 7.87 1naxA1 GLU 299 HA -0.02 0.14 0.44 -0.75 4.29 4.10 1naxA1 GLU 299 HB2 -0.02 -0.07 0.05 -0.04 2.09 2.01 1naxA1 GLU 299 HB3 -0.01 0.10 0.02 -0.04 1.99 2.06 1naxA1 GLU 299 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 1naxA1 GLU 299 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 1naxA1 ASP 300 H -0.05 0.13 -0.32 -0.55 8.40 7.61 1naxA1 ASP 300 HA -0.02 0.11 0.57 -0.75 4.63 4.54 1naxA1 ASP 300 HB2 -0.07 0.16 0.08 -0.04 2.71 2.84 1naxA1 ASP 300 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.67 1naxA1 GLN 301 H -0.13 0.42 -0.20 -0.55 8.47 8.02 1naxA1 GLN 301 HA -0.26 0.06 0.34 -0.75 4.36 3.74 1naxA1 GLN 301 HB2 -0.09 0.03 0.11 -0.04 2.15 2.16 1naxA1 GLN 301 HB3 -0.06 -0.02 -0.02 -0.04 2.02 1.88 1naxA1 GLN 301 HG2 -1.02 0.01 -0.05 -0.04 2.40 1.30 1naxA1 GLN 301 HG3 -0.30 0.27 -0.19 -0.04 2.39 2.13 1naxA1 GLN 301 HE21 -0.10 -0.04 0.02 -0.04 6.97 6.82 1naxA1 GLN 301 HE22 -0.17 0.66 -0.07 -0.04 7.69 8.07 1naxA1 ILE 302 H -0.01 0.36 -0.33 -0.55 8.25 7.73 1naxA1 ILE 302 HA 0.04 0.04 0.41 -0.75 4.18 3.92 1naxA1 ILE 302 HB 0.00 0.06 0.15 -0.04 1.89 2.06 1naxA1 ILE 302 HG12 0.01 -0.03 0.02 -0.04 1.49 1.45 1naxA1 ILE 302 HG13 0.00 0.24 0.12 -0.04 1.21 1.53 1naxA1 ILE 302 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 1naxA1 ILE 302 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.79 1naxA1 ILE 303 H 0.01 0.37 -0.09 -0.55 8.25 7.99 1naxA1 ILE 303 HA 0.02 0.04 0.35 -0.75 4.18 3.84 1naxA1 ILE 303 HB 0.02 -0.02 0.12 -0.04 1.89 1.97 1naxA1 ILE 303 HG12 0.01 0.02 0.04 -0.04 1.49 1.51 1naxA1 ILE 303 HG13 0.01 0.03 0.11 -0.04 1.21 1.31 1naxA1 ILE 303 HG23 0.02 0.00 -0.20 -0.04 0.93 0.72 1naxA1 ILE 303 HD13 0.00 -0.03 -0.19 -0.04 0.88 0.62 1naxA1 LEU 304 H 0.07 0.52 -0.27 -0.55 8.37 8.15 1naxA1 LEU 304 HA 0.08 0.04 0.47 -0.75 4.35 4.19 1naxA1 LEU 304 HB2 0.29 0.07 0.10 -0.04 1.64 2.06 1naxA1 LEU 304 HB3 0.23 0.07 0.06 -0.04 1.64 1.96 1naxA1 LEU 304 HG 0.08 0.09 0.05 -0.04 1.64 1.81 1naxA1 LEU 304 HD13 0.17 -0.03 -0.10 -0.04 0.93 0.93 1naxA1 LEU 304 HD23 0.09 0.02 0.04 -0.04 0.89 1.00 1naxA1 LEU 305 H 0.12 0.47 -0.15 -0.55 8.37 8.26 1naxA1 LEU 305 HA 0.03 -0.00 0.55 -0.75 4.35 4.17 1naxA1 LEU 305 HB2 0.06 0.12 0.24 -0.04 1.64 2.02 1naxA1 LEU 305 HB3 -0.00 -0.08 0.02 -0.04 1.64 1.54 1naxA1 LEU 305 HG 0.32 0.14 0.09 -0.04 1.64 2.14 1naxA1 LEU 305 HD13 0.14 -0.03 -0.04 -0.04 0.93 0.96 1naxA1 LEU 305 HD23 -0.10 -0.03 -0.03 -0.04 0.89 0.70 1naxA1 LYS 306 H 0.01 0.63 0.06 -0.55 8.42 8.56 1naxA1 LYS 306 HA -0.12 0.05 0.54 -0.75 4.32 4.03 1naxA1 LYS 306 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1naxA1 LYS 306 HB3 -0.03 0.09 0.17 -0.04 1.79 1.98 1naxA1 LYS 306 HG2 -0.11 -0.00 0.15 -0.04 1.46 1.46 1naxA1 LYS 306 HG3 -0.03 0.08 0.11 -0.04 1.46 1.58 1naxA1 LYS 306 HD2 -0.03 -0.10 -0.03 -0.04 1.69 1.49 1naxA1 LYS 306 HD3 -0.01 -0.06 -0.07 -0.04 1.68 1.49 1naxA1 LYS 306 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 1naxA1 LYS 306 HE3 -0.08 0.25 0.01 -0.04 2.99 3.13 1naxA1 GLY 307 H 0.04 0.25 -0.51 -0.55 8.43 7.67 1naxA1 GLY 307 HA2 0.06 0.05 0.51 -0.51 4.01 4.12 1naxA1 GLY 307 HA3 0.05 0.06 0.32 -0.51 4.01 3.93 1naxA1 CYS 308 H 0.04 0.44 0.03 -0.55 8.50 8.46 1naxA1 CYS 308 HA 0.02 0.14 0.91 -0.75 4.58 4.90 1naxA1 CYS 308 HB2 -0.00 -0.15 -0.09 -0.04 2.97 2.69 1naxA1 CYS 308 HB3 0.02 0.21 -0.05 -0.04 2.97 3.11 1naxA1 CYS 309 H 0.03 0.59 -0.03 -0.55 8.50 8.54 1naxA1 CYS 309 HA -0.00 0.00 0.38 -0.75 4.58 4.21 1naxA1 CYS 309 HB2 -0.06 0.35 0.18 -0.04 2.97 3.41 1naxA1 CYS 309 HB3 0.14 -0.02 0.09 -0.04 2.97 3.13 1naxA1 MET 310 H 0.17 0.28 -0.20 -0.55 8.47 8.17 1naxA1 MET 310 HA -0.07 0.04 0.46 -0.75 4.52 4.19 1naxA1 MET 310 HB2 -0.45 0.06 0.04 -0.04 2.15 1.76 1naxA1 MET 310 HB3 -0.11 0.09 0.02 -0.04 2.03 1.99 1naxA1 MET 310 HG2 -0.53 0.05 -0.04 -0.04 2.63 2.06 1naxA1 MET 310 HG3 -0.19 -0.05 -0.16 -0.04 2.56 2.12 1naxA1 MET 310 HE3 -0.11 0.00 -0.08 -0.04 2.10 1.87 1naxA1 GLU 311 H -0.01 0.29 -0.34 -0.55 8.60 7.99 1naxA1 GLU 311 HA -0.06 0.05 0.53 -0.75 4.29 4.05 1naxA1 GLU 311 HB2 -0.04 0.08 0.07 -0.04 2.09 2.16 1naxA1 GLU 311 HB3 -0.05 -0.07 -0.03 -0.04 1.99 1.81 1naxA1 GLU 311 HG2 -0.01 -0.11 0.08 -0.04 2.34 2.26 1naxA1 GLU 311 HG3 0.01 0.03 0.17 -0.04 2.34 2.50 1naxA1 ILE 312 H -0.06 0.68 -0.05 -0.55 8.25 8.27 1naxA1 ILE 312 HA -0.13 0.04 0.49 -0.75 4.18 3.82 1naxA1 ILE 312 HB -0.08 0.13 0.10 -0.04 1.89 2.00 1naxA1 ILE 312 HG12 -0.13 -0.07 0.02 -0.04 1.49 1.26 1naxA1 ILE 312 HG13 -0.07 0.05 0.00 -0.04 1.21 1.15 1naxA1 ILE 312 HG23 -0.23 -0.01 -0.10 -0.04 0.93 0.55 1naxA1 ILE 312 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.75 1naxA1 MET 313 H -0.07 0.58 -0.01 -0.55 8.47 8.42 1naxA1 MET 313 HA -0.10 0.06 0.42 -0.75 4.52 4.14 1naxA1 MET 313 HB2 -0.08 0.01 0.09 -0.04 2.15 2.12 1naxA1 MET 313 HB3 -0.09 -0.07 -0.02 -0.04 2.03 1.82 1naxA1 MET 313 HG2 -0.05 -0.00 -0.01 -0.04 2.63 2.52 1naxA1 MET 313 HG3 -0.02 0.46 0.08 -0.04 2.56 3.03 1naxA1 MET 313 HE3 0.15 -0.01 -0.21 -0.04 2.10 1.99 1naxA1 SER 314 H -0.11 0.54 -0.29 -0.55 8.46 8.06 1naxA1 SER 314 HA -0.14 0.00 0.39 -0.75 4.49 3.99 1naxA1 SER 314 HB2 -0.10 0.11 0.12 -0.04 3.95 4.03 1naxA1 SER 314 HB3 -0.11 -0.09 0.01 -0.04 3.93 3.70 1naxA1 LEU 315 H -0.12 0.41 -0.33 -0.55 8.37 7.77 1naxA1 LEU 315 HA -0.14 0.00 0.42 -0.75 4.35 3.88 1naxA1 LEU 315 HB2 -0.13 0.01 0.09 -0.04 1.64 1.57 1naxA1 LEU 315 HB3 -0.14 0.14 0.19 -0.04 1.64 1.78 1naxA1 LEU 315 HG -0.16 0.02 -0.34 -0.04 1.64 1.12 1naxA1 LEU 315 HD13 -0.12 -0.03 -0.04 -0.04 0.93 0.70 1naxA1 LEU 315 HD23 -0.16 -0.00 -0.07 -0.04 0.89 0.61 1naxA1 ARG 316 H -0.14 0.64 -0.15 -0.55 8.46 8.26 1naxA1 ARG 316 HA -0.14 -0.01 0.34 -0.75 4.34 3.78 1naxA1 ARG 316 HB2 -0.13 0.08 0.15 -0.04 1.90 1.96 1naxA1 ARG 316 HB3 -0.13 -0.04 0.00 -0.04 1.80 1.59 1naxA1 ARG 316 HG2 -0.05 -0.07 -0.02 -0.04 1.67 1.49 1naxA1 ARG 316 HG3 -0.15 0.22 0.04 -0.04 1.67 1.74 1naxA1 ARG 316 HD2 -0.11 -0.03 -0.12 -0.04 3.22 2.92 1naxA1 ARG 316 HD3 -0.09 -0.01 -0.04 -0.04 3.22 3.04 1naxA1 ALA 317 H -0.17 0.38 -0.41 -0.55 8.40 7.65 1naxA1 ALA 317 HA -0.25 0.14 0.55 -0.75 4.34 4.02 1naxA1 ALA 317 HB3 -0.20 -0.01 0.00 -0.04 1.41 1.16 1naxA1 ALA 318 H -0.18 0.61 -0.07 -0.55 8.40 8.21 1naxA1 ALA 318 HA -0.20 -0.01 0.36 -0.75 4.34 3.72 1naxA1 ALA 318 HB3 -0.15 0.00 0.05 -0.04 1.41 1.27 1naxA1 VAL 319 H -0.16 0.52 -0.23 -0.55 8.24 7.83 1naxA1 VAL 319 HA -0.03 0.04 0.48 -0.75 4.13 3.86 1naxA1 VAL 319 HB -0.02 -0.04 0.05 -0.04 2.12 2.07 1naxA1 VAL 319 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.86 1naxA1 VAL 319 HG23 -0.16 0.03 -0.09 -0.04 0.95 0.69 1naxA1 ARG 320 H -0.32 0.36 -0.61 -0.55 8.46 7.33 1naxA1 ARG 320 HA -0.94 0.13 0.81 -0.75 4.34 3.59 1naxA1 ARG 320 HB2 -0.66 0.19 0.23 -0.04 1.90 1.61 1naxA1 ARG 320 HB3 -1.63 -0.18 0.25 -0.04 1.80 0.20 1naxA1 ARG 320 HG2 -1.40 -0.02 -0.06 -0.04 1.67 0.14 1naxA1 ARG 320 HG3 -0.65 0.17 0.00 -0.04 1.67 1.15 1naxA1 ARG 320 HD2 -1.15 -0.08 0.04 -0.04 3.22 1.98 1naxA1 ARG 320 HD3 -1.69 -0.11 0.03 -0.04 3.22 1.41 1naxA1 TYR 321 H 0.00 0.28 -0.48 -0.55 8.29 7.55 1naxA1 TYR 321 HA -0.09 0.13 0.71 -0.75 4.56 4.56 1naxA1 TYR 321 HB2 -0.14 0.00 0.07 -0.04 3.06 2.95 1naxA1 TYR 321 HB3 -0.01 0.12 0.07 -0.04 2.98 3.12 1naxA1 TYR 321 HD2 -0.01 0.06 -0.26 -0.04 7.15 6.90 1naxA1 TYR 321 HE2 0.28 -0.02 -0.23 -0.04 6.85 6.84 1naxA1 ASP 322 H -0.34 0.52 0.21 -0.55 8.40 8.25 1naxA1 ASP 322 HA 0.01 0.26 0.91 -0.75 4.63 5.05 1naxA1 ASP 322 HB2 0.30 0.12 -0.05 -0.04 2.71 3.05 1naxA1 ASP 322 HB3 0.08 -0.05 0.18 -0.04 2.70 2.87 1naxA1 PRO 323 HA -0.11 0.08 0.37 -0.51 4.44 4.28 1naxA1 PRO 323 HB2 0.05 0.01 -0.00 -0.04 2.28 2.30 1naxA1 PRO 323 HB3 0.14 0.04 0.08 -0.04 2.02 2.24 1naxA1 PRO 323 HG2 0.11 0.05 0.07 -0.04 2.03 2.23 1naxA1 PRO 323 HG3 0.20 0.09 0.02 -0.04 2.03 2.30 1naxA1 PRO 323 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 1naxA1 PRO 323 HD3 -0.00 0.43 0.18 -0.04 3.65 4.22 1naxA1 GLU 324 H -0.02 0.06 -0.35 -0.55 8.60 7.75 1naxA1 GLU 324 HA 0.02 0.10 0.40 -0.75 4.29 4.06 1naxA1 GLU 324 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 1naxA1 GLU 324 HB3 0.03 -0.12 0.11 -0.04 1.99 1.97 1naxA1 GLU 324 HG2 0.01 0.01 -0.01 -0.04 2.34 2.30 1naxA1 GLU 324 HG3 0.01 0.03 -0.16 -0.04 2.34 2.17 1naxA1 SER 325 H 0.06 0.07 -0.02 -0.55 8.46 8.01 1naxA1 SER 325 HA 0.02 0.13 0.49 -0.75 4.49 4.38 1naxA1 SER 325 HB2 0.17 0.01 -0.01 -0.04 3.95 4.08 1naxA1 SER 325 HB3 0.10 0.00 0.02 -0.04 3.93 4.01 1naxA1 GLU 326 H -0.02 0.27 -0.40 -0.55 8.60 7.91 1naxA1 GLU 326 HA 0.01 0.07 0.23 -0.75 4.29 3.84 1naxA1 GLU 326 HB2 0.10 0.18 -0.14 -0.04 2.09 2.19 1naxA1 GLU 326 HB3 0.19 -0.15 0.22 -0.04 1.99 2.21 1naxA1 GLU 326 HG2 0.24 -0.06 0.01 -0.04 2.34 2.49 1naxA1 GLU 326 HG3 0.09 0.29 -0.19 -0.04 2.34 2.50 1naxA1 THR 327 H 0.07 0.14 -0.00 -0.55 8.28 7.94 1naxA1 THR 327 HA 0.48 0.23 0.97 -0.75 4.39 5.32 1naxA1 THR 327 HB 0.23 0.06 -0.18 -0.04 4.32 4.39 1naxA1 THR 327 HG23 0.31 -0.02 -0.50 -0.04 1.22 0.97 1naxA1 LEU 328 H 0.24 0.52 0.30 -0.55 8.37 8.88 1naxA1 LEU 328 HA -0.08 0.29 0.83 -0.75 4.35 4.63 1naxA1 LEU 328 HB2 -0.18 -0.08 0.03 -0.04 1.64 1.37 1naxA1 LEU 328 HB3 -0.24 0.06 -0.15 -0.04 1.64 1.27 1naxA1 LEU 328 HG -1.62 -0.07 -0.23 -0.04 1.64 -0.32 1naxA1 LEU 328 HD13 -0.65 -0.03 -0.25 -0.04 0.93 -0.03 1naxA1 LEU 328 HD23 -0.25 0.09 -0.24 -0.04 0.89 0.45 1naxA1 THR 329 H -0.24 0.48 0.12 -0.55 8.28 8.10 1naxA1 THR 329 HA -0.04 0.20 0.66 -0.75 4.39 4.45 1naxA1 THR 329 HB -0.30 0.08 0.10 -0.04 4.32 4.16 1naxA1 THR 329 HG23 0.04 -0.05 -0.44 -0.04 1.22 0.73 1naxA1 LEU 330 H -0.03 0.88 0.29 -0.55 8.37 8.97 1naxA1 LEU 330 HA -0.11 0.16 0.74 -0.75 4.35 4.39 1naxA1 LEU 330 HB2 0.02 0.01 0.10 -0.04 1.64 1.74 1naxA1 LEU 330 HB3 -0.04 0.01 0.00 -0.04 1.64 1.57 1naxA1 LEU 330 HG 0.00 0.11 -0.05 -0.04 1.64 1.67 1naxA1 LEU 330 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1naxA1 LEU 330 HD23 -0.13 0.01 -0.19 -0.04 0.89 0.54 1naxA1 ASN 331 H -0.09 0.22 0.13 -0.55 8.53 8.25 1naxA1 ASN 331 HA -0.06 0.07 0.29 -0.75 4.76 4.30 1naxA1 ASN 331 HB2 -0.04 0.02 -0.06 -0.04 2.88 2.76 1naxA1 ASN 331 HB3 -0.02 0.07 0.03 -0.04 2.79 2.83 1naxA1 ASN 331 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 1naxA1 ASN 331 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.71 1naxA1 GLY 332 H -0.10 0.06 -0.79 -0.55 8.43 7.06 1naxA1 GLY 332 HA2 -0.05 0.00 0.13 -0.51 4.01 3.58 1naxA1 GLY 332 HA3 -0.03 0.21 0.38 -0.51 4.01 4.06 1naxA1 GLU 333 H -0.02 0.37 -0.29 -0.55 8.60 8.11 1naxA1 GLU 333 HA 0.00 0.09 0.49 -0.75 4.29 4.12 1naxA1 GLU 333 HB2 -0.01 -0.06 0.00 -0.04 2.09 1.98 1naxA1 GLU 333 HB3 0.00 0.09 -0.07 -0.04 1.99 1.97 1naxA1 GLU 333 HG2 -0.01 -0.03 -0.13 -0.04 2.34 2.13 1naxA1 GLU 333 HG3 -0.01 0.15 -0.46 -0.04 2.34 1.97 1naxA1 MET 334 H -0.02 0.39 0.17 -0.55 8.47 8.46 1naxA1 MET 334 HA -0.03 0.35 1.09 -0.75 4.52 5.18 1naxA1 MET 334 HB2 0.02 0.03 -0.03 -0.04 2.15 2.13 1naxA1 MET 334 HB3 0.04 -0.09 0.17 -0.04 2.03 2.11 1naxA1 MET 334 HG2 0.04 0.01 -0.24 -0.04 2.63 2.40 1naxA1 MET 334 HG3 0.01 0.04 -0.05 -0.04 2.56 2.52 1naxA1 MET 334 HE3 0.04 0.04 -0.12 -0.04 2.10 2.01 1naxA1 ALA 335 H -0.15 0.64 0.18 -0.55 8.40 8.53 1naxA1 ALA 335 HA -0.02 0.32 0.75 -0.75 4.34 4.64 1naxA1 ALA 335 HB3 -0.41 -0.02 -0.14 -0.04 1.41 0.79 1naxA1 VAL 336 H 0.13 0.69 0.39 -0.55 8.24 8.90 1naxA1 VAL 336 HA 0.17 0.16 0.95 -0.75 4.13 4.66 1naxA1 VAL 336 HB 0.30 -0.09 0.07 -0.04 2.12 2.36 1naxA1 VAL 336 HG13 0.30 0.03 -0.23 -0.04 0.97 1.02 1naxA1 VAL 336 HG23 0.22 0.06 -0.01 -0.04 0.95 1.18 1naxA1 THR 337 H 0.16 0.09 0.17 -0.55 8.28 8.16 1naxA1 THR 337 HA 0.20 0.40 0.85 -0.75 4.39 5.09 1naxA1 THR 337 HB -0.01 -0.08 0.23 -0.04 4.32 4.42 1naxA1 THR 337 HG23 0.10 0.08 -0.01 -0.04 1.22 1.35 1naxA1 ARG 338 H -0.37 0.30 0.20 -0.55 8.46 8.04 1naxA1 ARG 338 HA -1.13 0.12 0.40 -0.75 4.34 2.98 1naxA1 ARG 338 HB2 -1.08 0.12 0.11 -0.04 1.90 1.02 1naxA1 ARG 338 HB3 -0.37 -0.02 0.13 -0.04 1.80 1.50 1naxA1 ARG 338 HG2 -0.25 -0.05 -0.20 -0.04 1.67 1.13 1naxA1 ARG 338 HG3 -0.51 0.03 -0.10 -0.04 1.67 1.04 1naxA1 ARG 338 HD2 -0.17 0.01 -0.03 -0.04 3.22 2.99 1naxA1 ARG 338 HD3 -0.11 -0.02 -0.05 -0.04 3.22 3.00 1naxA1 GLY 339 H -0.11 0.15 -0.02 -0.55 8.43 7.90 1naxA1 GLY 339 HA2 -0.03 0.09 0.38 -0.51 4.01 3.95 1naxA1 GLY 339 HA3 -0.02 0.13 0.28 -0.51 4.01 3.88 1naxA1 GLN 340 H 0.05 0.06 -0.35 -0.55 8.47 7.68 1naxA1 GLN 340 HA 0.10 0.13 0.47 -0.75 4.36 4.31 1naxA1 GLN 340 HB2 0.18 -0.05 0.13 -0.04 2.15 2.38 1naxA1 GLN 340 HB3 0.19 0.05 -0.03 -0.04 2.02 2.19 1naxA1 GLN 340 HG2 0.04 0.32 0.10 -0.04 2.40 2.82 1naxA1 GLN 340 HG3 0.06 -0.12 0.05 -0.04 2.39 2.33 1naxA1 GLN 340 HE21 0.02 0.22 -0.18 -0.04 6.97 6.99 1naxA1 GLN 340 HE22 -0.01 0.40 0.01 -0.04 7.69 8.05 1naxA1 LEU 341 H 0.18 0.43 -0.14 -0.55 8.37 8.29 1naxA1 LEU 341 HA -0.04 0.08 0.38 -0.75 4.35 4.03 1naxA1 LEU 341 HB2 0.13 0.04 0.03 -0.04 1.64 1.80 1naxA1 LEU 341 HB3 0.19 0.09 0.04 -0.04 1.64 1.92 1naxA1 LEU 341 HG -0.07 -0.08 -0.13 -0.04 1.64 1.32 1naxA1 LEU 341 HD13 -0.68 0.00 -0.03 -0.04 0.93 0.18 1naxA1 LEU 341 HD23 0.03 0.02 -0.08 -0.04 0.89 0.82 1naxA1 LYS 342 H 0.06 0.34 -0.37 -0.55 8.42 7.90 1naxA1 LYS 342 HA 0.05 0.01 0.52 -0.75 4.32 4.14 1naxA1 LYS 342 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 1naxA1 LYS 342 HB3 0.02 0.03 0.17 -0.04 1.79 1.97 1naxA1 LYS 342 HG2 0.02 0.06 -0.23 -0.04 1.46 1.28 1naxA1 LYS 342 HG3 0.03 -0.13 -0.03 -0.04 1.46 1.29 1naxA1 LYS 342 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.49 1naxA1 LYS 342 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.54 1naxA1 LYS 342 HE2 0.01 0.05 -0.10 -0.04 2.99 2.91 1naxA1 LYS 342 HE3 0.01 -0.12 -0.33 -0.04 2.99 2.51 1naxA1 ASN 343 H 0.08 0.65 0.01 -0.55 8.53 8.73 1naxA1 ASN 343 HA 0.07 0.16 0.54 -0.75 4.76 4.78 1naxA1 ASN 343 HB2 0.08 0.03 0.17 -0.04 2.88 3.12 1naxA1 ASN 343 HB3 0.06 -0.09 0.08 -0.04 2.79 2.80 1naxA1 ASN 343 HD21 0.02 -0.15 0.05 -0.04 7.03 6.90 1naxA1 ASN 343 HD22 0.04 0.10 0.07 -0.04 7.74 7.91 1naxA1 GLY 344 H 0.24 0.47 -0.24 -0.55 8.43 8.35 1naxA1 GLY 344 HA2 0.27 -0.05 0.43 -0.51 4.01 4.15 1naxA1 GLY 344 HA3 0.65 0.06 0.25 -0.51 4.01 4.46 1naxA1 GLY 345 H 0.14 0.17 -0.81 -0.55 8.43 7.39 1naxA1 GLY 345 HA2 0.13 0.06 0.23 -0.51 4.01 3.92 1naxA1 GLY 345 HA3 0.28 0.17 0.78 -0.51 4.01 4.72 1naxA1 LEU 346 H 0.05 0.39 0.07 -0.55 8.37 8.34 1naxA1 LEU 346 HA 0.07 0.18 0.55 -0.75 4.35 4.40 1naxA1 LEU 346 HB2 0.01 0.14 -0.01 -0.04 1.64 1.73 1naxA1 LEU 346 HB3 0.04 -0.21 -0.08 -0.04 1.64 1.35 1naxA1 LEU 346 HG -0.05 0.04 -0.08 -0.04 1.64 1.51 1naxA1 LEU 346 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.67 1naxA1 LEU 346 HD23 0.15 0.01 -0.11 -0.04 0.89 0.91 1naxA1 GLY 347 H 0.06 0.52 0.09 -0.55 8.43 8.56 1naxA1 GLY 347 HA2 0.04 0.14 0.34 -0.51 4.01 4.02 1naxA1 GLY 347 HA3 0.05 0.08 0.45 -0.51 4.01 4.07 1naxA1 VAL 348 H 0.02 0.23 0.22 -0.55 8.24 8.16 1naxA1 VAL 348 HA 0.01 0.02 0.37 -0.75 4.13 3.77 1naxA1 VAL 348 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 1naxA1 VAL 348 HG13 0.00 0.01 0.06 -0.04 0.97 1.00 1naxA1 VAL 348 HG23 0.00 0.03 0.05 -0.04 0.95 1.00 1naxA1 VAL 349 H 0.03 0.54 -0.29 -0.55 8.24 7.97 1naxA1 VAL 349 HA 0.02 0.02 0.37 -0.75 4.13 3.78 1naxA1 VAL 349 HB 0.05 0.05 -0.01 -0.04 2.12 2.16 1naxA1 VAL 349 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 1naxA1 VAL 349 HG23 0.03 0.02 -0.02 -0.04 0.95 0.95 1naxA1 SER 350 H 0.04 0.45 -0.52 -0.55 8.46 7.89 1naxA1 SER 350 HA 0.10 0.05 0.30 -0.75 4.49 4.18 1naxA1 SER 350 HB2 0.06 -0.00 -0.31 -0.04 3.95 3.66 1naxA1 SER 350 HB3 0.05 0.17 0.02 -0.04 3.93 4.13 1naxA1 ASP 351 H 0.04 0.24 -0.25 -0.55 8.40 7.89 1naxA1 ASP 351 HA 0.06 -0.01 0.37 -0.75 4.63 4.30 1naxA1 ASP 351 HB2 0.01 0.21 0.14 -0.04 2.71 3.03 1naxA1 ASP 351 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 1naxA1 ALA 352 H 0.03 0.42 -0.24 -0.55 8.40 8.06 1naxA1 ALA 352 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1naxA1 ALA 352 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 1naxA1 ILE 353 H 0.01 0.55 -0.13 -0.55 8.25 8.13 1naxA1 ILE 353 HA -0.10 0.03 0.38 -0.75 4.18 3.74 1naxA1 ILE 353 HB -0.08 0.09 0.07 -0.04 1.89 1.93 1naxA1 ILE 353 HG12 -0.09 -0.05 0.00 -0.04 1.49 1.31 1naxA1 ILE 353 HG13 -0.04 0.15 0.08 -0.04 1.21 1.37 1naxA1 ILE 353 HG23 -0.22 0.00 -0.08 -0.04 0.93 0.59 1naxA1 ILE 353 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1naxA1 PHE 354 H 0.20 0.50 -0.17 -0.55 8.34 8.32 1naxA1 PHE 354 HA -0.20 0.07 0.44 -0.75 4.62 4.17 1naxA1 PHE 354 HB2 -0.07 0.06 0.10 -0.04 3.15 3.20 1naxA1 PHE 354 HB3 -0.14 -0.02 -0.08 -0.04 3.06 2.79 1naxA1 PHE 354 HD2 0.05 0.21 -0.08 -0.04 7.28 7.42 1naxA1 PHE 354 HE2 0.13 0.04 -0.19 -0.04 7.38 7.31 1naxA1 PHE 354 HZ 0.09 0.11 -0.40 -0.04 7.32 7.08 1naxA1 ASP 355 H 0.03 0.61 -0.13 -0.55 8.40 8.36 1naxA1 ASP 355 HA -0.05 -0.00 0.41 -0.75 4.63 4.23 1naxA1 ASP 355 HB2 -0.02 0.15 0.18 -0.04 2.71 2.98 1naxA1 ASP 355 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.58 1naxA1 LEU 356 H -0.09 0.48 -0.27 -0.55 8.37 7.95 1naxA1 LEU 356 HA -0.10 -0.00 0.40 -0.75 4.35 3.89 1naxA1 LEU 356 HB2 -0.10 0.05 0.08 -0.04 1.64 1.63 1naxA1 LEU 356 HB3 -0.13 0.15 0.13 -0.04 1.64 1.75 1naxA1 LEU 356 HG -0.15 -0.01 -0.19 -0.04 1.64 1.25 1naxA1 LEU 356 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.73 1naxA1 LEU 356 HD23 -0.13 0.00 -0.09 -0.04 0.89 0.63 1naxA1 GLY 357 H -0.21 0.51 -0.15 -0.55 8.43 8.02 1naxA1 GLY 357 HA2 -0.11 0.09 0.43 -0.51 4.01 3.91 1naxA1 GLY 357 HA3 -0.26 0.06 0.37 -0.51 4.01 3.68 1naxA1 MET 358 H -0.29 0.47 -0.32 -0.55 8.47 7.78 1naxA1 MET 358 HA -0.04 0.02 0.47 -0.75 4.52 4.22 1naxA1 MET 358 HB2 -0.09 0.17 0.18 -0.04 2.15 2.36 1naxA1 MET 358 HB3 -0.00 -0.07 0.02 -0.04 2.03 1.93 1naxA1 MET 358 HG2 -0.18 -0.06 -0.01 -0.04 2.63 2.34 1naxA1 MET 358 HG3 -0.47 0.29 0.01 -0.04 2.56 2.36 1naxA1 MET 358 HE3 0.06 -0.01 -0.01 -0.04 2.10 2.10 1naxA1 SER 359 H -0.05 0.45 -0.13 -0.55 8.46 8.19 1naxA1 SER 359 HA 0.10 0.07 0.57 -0.75 4.49 4.47 1naxA1 SER 359 HB2 0.10 -0.06 0.11 -0.04 3.95 4.06 1naxA1 SER 359 HB3 0.02 -0.00 0.09 -0.04 3.93 4.00 1naxA1 LEU 360 H -0.01 0.39 -0.34 -0.55 8.37 7.86 1naxA1 LEU 360 HA -0.05 0.05 0.64 -0.75 4.35 4.24 1naxA1 LEU 360 HB2 -0.03 0.18 0.06 -0.04 1.64 1.81 1naxA1 LEU 360 HB3 -0.01 -0.09 -0.00 -0.04 1.64 1.49 1naxA1 LEU 360 HG -0.20 0.17 -0.04 -0.04 1.64 1.53 1naxA1 LEU 360 HD13 -0.13 -0.02 -0.17 -0.04 0.93 0.57 1naxA1 LEU 360 HD23 -0.46 -0.03 -0.02 -0.04 0.89 0.33 1naxA1 SER 361 H 0.14 0.37 -0.24 -0.55 8.46 8.19 1naxA1 SER 361 HA 0.18 0.05 0.39 -0.75 4.49 4.36 1naxA1 SER 361 HB2 0.17 0.10 0.12 -0.04 3.95 4.29 1naxA1 SER 361 HB3 0.16 -0.06 0.02 -0.04 3.93 4.01 1naxA1 SER 362 H 0.23 0.20 -0.34 -0.55 8.46 8.00 1naxA1 SER 362 HA 0.12 0.12 0.59 -0.75 4.49 4.56 1naxA1 SER 362 HB2 0.04 -0.02 0.05 -0.04 3.95 3.98 1naxA1 SER 362 HB3 0.10 -0.02 0.04 -0.04 3.93 4.01 1naxA1 PHE 363 H 0.50 0.34 -0.31 -0.55 8.34 8.33 1naxA1 PHE 363 HA 0.27 0.04 0.39 -0.75 4.62 4.56 1naxA1 PHE 363 HB2 0.11 0.20 0.14 -0.04 3.15 3.57 1naxA1 PHE 363 HB3 0.22 -0.10 -0.03 -0.04 3.06 3.12 1naxA1 PHE 363 HD2 -0.13 0.01 0.05 -0.04 7.28 7.17 1naxA1 PHE 363 HE2 -0.21 -0.00 -0.13 -0.04 7.38 6.99 1naxA1 PHE 363 HZ -0.09 -0.01 -0.09 -0.04 7.32 7.08 1naxA1 ASN 364 H 0.25 0.27 -0.39 -0.55 8.53 8.12 1naxA1 ASN 364 HA 0.20 0.04 0.27 -0.75 4.76 4.52 1naxA1 ASN 364 HB2 0.15 0.06 -0.11 -0.04 2.88 2.94 1naxA1 ASN 364 HB3 0.21 0.10 -0.04 -0.04 2.79 3.03 1naxA1 ASN 364 HD21 0.10 -0.06 0.02 -0.04 7.03 7.05 1naxA1 ASN 364 HD22 0.15 0.02 0.07 -0.04 7.74 7.94 1naxA1 LEU 365 H 0.23 0.13 -0.11 -0.55 8.37 8.07 1naxA1 LEU 365 HA 0.34 0.08 0.57 -0.75 4.35 4.59 1naxA1 LEU 365 HB2 0.15 0.03 0.04 -0.04 1.64 1.82 1naxA1 LEU 365 HB3 0.20 -0.08 -0.08 -0.04 1.64 1.63 1naxA1 LEU 365 HG 0.27 0.01 -0.14 -0.04 1.64 1.74 1naxA1 LEU 365 HD13 0.02 0.00 -0.08 -0.04 0.93 0.82 1naxA1 LEU 365 HD23 0.42 0.02 -0.13 -0.04 0.89 1.16 1naxA1 ASP 366 H 0.31 0.06 0.21 -0.55 8.40 8.43 1naxA1 ASP 366 HA 0.18 0.30 0.73 -0.75 4.63 5.09 1naxA1 ASP 366 HB2 0.20 -0.04 0.20 -0.04 2.71 3.02 1naxA1 ASP 366 HB3 0.23 0.19 0.09 -0.04 2.70 3.17 1naxA1 ASP 367 H 0.15 0.23 0.15 -0.55 8.40 8.38 1naxA1 ASP 367 HA 0.17 0.14 0.31 -0.75 4.63 4.49 1naxA1 ASP 367 HB2 0.12 -0.02 0.06 -0.04 2.71 2.84 1naxA1 ASP 367 HB3 0.18 0.06 0.08 -0.04 2.70 2.99 1naxA1 THR 368 H 0.11 0.04 -0.37 -0.55 8.28 7.50 1naxA1 THR 368 HA -0.07 0.13 0.55 -0.75 4.39 4.25 1naxA1 THR 368 HB -0.14 -0.04 0.08 -0.04 4.32 4.18 1naxA1 THR 368 HG23 -0.72 0.02 -0.12 -0.04 1.22 0.36 1naxA1 GLU 369 H 0.16 0.07 -0.05 -0.55 8.60 8.23 1naxA1 GLU 369 HA -0.04 0.06 0.36 -0.75 4.29 3.92 1naxA1 GLU 369 HB2 0.33 -0.02 0.13 -0.04 2.09 2.49 1naxA1 GLU 369 HB3 0.55 0.06 0.01 -0.04 1.99 2.58 1naxA1 GLU 369 HG2 0.85 0.06 0.02 -0.04 2.34 3.22 1naxA1 GLU 369 HG3 0.59 -0.11 0.08 -0.04 2.34 2.85 1naxA1 VAL 370 H 0.01 0.59 -0.30 -0.55 8.24 7.99 1naxA1 VAL 370 HA -0.09 0.06 0.38 -0.75 4.13 3.72 1naxA1 VAL 370 HB -0.10 0.04 -0.06 -0.04 2.12 1.96 1naxA1 VAL 370 HG13 -0.36 0.01 -0.22 -0.04 0.97 0.35 1naxA1 VAL 370 HG23 0.01 0.01 -0.15 -0.04 0.95 0.79 1naxA1 ALA 371 H -0.22 0.36 -0.35 -0.55 8.40 7.64 1naxA1 ALA 371 HA -0.55 0.04 0.37 -0.75 4.34 3.45 1naxA1 ALA 371 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 1naxA1 LEU 372 H -0.38 0.67 -0.18 -0.55 8.37 7.94 1naxA1 LEU 372 HA -0.33 0.00 0.45 -0.75 4.35 3.72 1naxA1 LEU 372 HB2 -1.49 0.11 0.07 -0.04 1.64 0.28 1naxA1 LEU 372 HB3 -0.88 -0.05 -0.04 -0.04 1.64 0.63 1naxA1 LEU 372 HG -0.34 0.11 -0.02 -0.04 1.64 1.34 1naxA1 LEU 372 HD13 -0.28 -0.03 -0.11 -0.04 0.93 0.47 1naxA1 LEU 372 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1naxA1 LEU 373 H -0.32 0.45 -0.30 -0.55 8.37 7.66 1naxA1 LEU 373 HA 0.11 -0.02 0.38 -0.75 4.35 4.07 1naxA1 LEU 373 HB2 -0.10 0.20 0.17 -0.04 1.64 1.86 1naxA1 LEU 373 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.46 1naxA1 LEU 373 HG 0.39 0.13 0.04 -0.04 1.64 2.15 1naxA1 LEU 373 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.81 1naxA1 LEU 373 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.92 1naxA1 GLN 374 H -0.26 0.44 -0.32 -0.55 8.47 7.79 1naxA1 GLN 374 HA -0.15 0.02 0.40 -0.75 4.36 3.87 1naxA1 GLN 374 HB2 -0.42 0.17 0.12 -0.04 2.15 1.97 1naxA1 GLN 374 HB3 -0.38 -0.03 -0.02 -0.04 2.02 1.55 1naxA1 GLN 374 HG2 -0.32 -0.07 0.01 -0.04 2.40 1.98 1naxA1 GLN 374 HG3 -0.39 0.19 0.03 -0.04 2.39 2.18 1naxA1 GLN 374 HE21 -0.95 0.01 -0.06 -0.04 6.97 5.93 1naxA1 GLN 374 HE22 -1.80 0.02 -0.03 -0.04 7.69 5.84 1naxA1 ALA 375 H -0.20 0.40 -0.20 -0.55 8.40 7.86 1naxA1 ALA 375 HA -0.26 0.02 0.36 -0.75 4.34 3.71 1naxA1 ALA 375 HB3 -1.22 0.03 0.07 -0.04 1.41 0.25 1naxA1 VAL 376 H -0.12 0.51 -0.25 -0.55 8.24 7.83 1naxA1 VAL 376 HA 0.08 -0.00 0.38 -0.75 4.13 3.84 1naxA1 VAL 376 HB 0.06 0.15 0.12 -0.04 2.12 2.41 1naxA1 VAL 376 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 1naxA1 VAL 376 HG23 0.24 0.04 -0.02 -0.04 0.95 1.18 1naxA1 LEU 377 H -0.04 0.46 -0.23 -0.55 8.37 8.02 1naxA1 LEU 377 HA -0.00 -0.01 0.34 -0.75 4.35 3.92 1naxA1 LEU 377 HB2 -0.05 0.12 0.11 -0.04 1.64 1.78 1naxA1 LEU 377 HB3 -0.03 -0.07 -0.02 -0.04 1.64 1.48 1naxA1 LEU 377 HG -0.04 0.22 0.06 -0.04 1.64 1.83 1naxA1 LEU 377 HD13 -0.08 -0.05 -0.20 -0.04 0.93 0.56 1naxA1 LEU 377 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.76 1naxA1 LEU 378 H -0.02 0.58 -0.17 -0.55 8.37 8.20 1naxA1 LEU 378 HA 0.03 0.02 0.40 -0.75 4.35 4.04 1naxA1 LEU 378 HB2 -0.01 0.02 0.05 -0.04 1.64 1.66 1naxA1 LEU 378 HB3 -0.04 0.03 0.14 -0.04 1.64 1.74 1naxA1 LEU 378 HG 0.12 -0.03 -0.30 -0.04 1.64 1.40 1naxA1 LEU 378 HD13 -0.18 0.01 -0.06 -0.04 0.93 0.66 1naxA1 LEU 378 HD23 -0.31 -0.02 -0.04 -0.04 0.89 0.48 1naxA1 MET 379 H 0.06 0.62 -0.16 -0.55 8.47 8.44 1naxA1 MET 379 HA 0.17 0.07 0.52 -0.75 4.52 4.53 1naxA1 MET 379 HB2 0.23 0.06 0.14 -0.04 2.15 2.54 1naxA1 MET 379 HB3 0.25 -0.01 0.16 -0.04 2.03 2.39 1naxA1 MET 379 HG2 0.20 0.10 -0.01 -0.04 2.63 2.88 1naxA1 MET 379 HG3 0.52 -0.12 -0.12 -0.04 2.56 2.80 1naxA1 MET 379 HE3 0.25 -0.01 -0.18 -0.04 2.10 2.12 1naxA1 SER 380 H 0.08 0.52 -0.37 -0.55 8.46 8.15 1naxA1 SER 380 HA 0.06 0.07 0.76 -0.75 4.49 4.63 1naxA1 SER 380 HB2 0.04 0.04 0.15 -0.04 3.95 4.15 1naxA1 SER 380 HB3 0.03 -0.16 0.03 -0.04 3.93 3.79 1naxA1 SER 381 H 0.05 0.22 0.08 -0.55 8.46 8.26 1naxA1 SER 381 HA 0.03 0.13 0.45 -0.75 4.49 4.35 1naxA1 SER 381 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 1naxA1 SER 381 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 1naxA1 ASP 382 H 0.03 0.07 -0.40 -0.55 8.40 7.55 1naxA1 ASP 382 HA 0.01 0.11 0.52 -0.75 4.63 4.52 1naxA1 ASP 382 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 1naxA1 ASP 382 HB3 0.01 -0.04 0.02 -0.04 2.70 2.65 1naxA1 ARG 383 H 0.03 0.19 -0.37 -0.55 8.46 7.75 1naxA1 ARG 383 HA 0.02 0.08 0.39 -0.75 4.34 4.08 1naxA1 ARG 383 HB2 0.03 -0.11 -0.08 -0.04 1.90 1.70 1naxA1 ARG 383 HB3 0.03 0.09 0.01 -0.04 1.80 1.89 1naxA1 ARG 383 HG2 0.04 0.20 0.11 -0.04 1.67 1.98 1naxA1 ARG 383 HG3 0.05 -0.00 0.02 -0.04 1.67 1.69 1naxA1 ARG 383 HD2 0.04 0.03 0.04 -0.04 3.22 3.29 1naxA1 ARG 383 HD3 0.03 -0.09 -0.04 -0.04 3.22 3.08 1naxA1 PRO 384 HA 0.01 0.02 0.53 -0.51 4.44 4.49 1naxA1 PRO 384 HB2 0.01 0.02 0.07 -0.04 2.28 2.34 1naxA1 PRO 384 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1naxA1 PRO 384 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 1naxA1 PRO 384 HG3 0.01 0.06 0.09 -0.04 2.03 2.16 1naxA1 PRO 384 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1naxA1 PRO 384 HD3 0.02 0.17 0.25 -0.04 3.65 4.05 1naxA1 GLY 385 H 0.01 0.14 0.16 -0.55 8.43 8.18 1naxA1 GLY 385 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1naxA1 GLY 385 HA3 0.00 0.11 0.46 -0.51 4.01 4.08 1naxA1 LEU 386 H 0.01 0.29 -0.42 -0.55 8.37 7.71 1naxA1 LEU 386 HA 0.00 -0.01 0.33 -0.75 4.35 3.92 1naxA1 LEU 386 HB2 0.01 0.15 -0.02 -0.04 1.64 1.73 1naxA1 LEU 386 HB3 0.00 -0.18 -0.18 -0.04 1.64 1.24 1naxA1 LEU 386 HG 0.02 0.11 -0.20 -0.04 1.64 1.52 1naxA1 LEU 386 HD13 0.03 0.05 -0.07 -0.04 0.93 0.90 1naxA1 LEU 386 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.82 1naxA1 ALA 387 H -0.01 0.02 0.14 -0.55 8.40 8.00 1naxA1 ALA 387 HA -0.01 0.24 0.80 -0.75 4.34 4.62 1naxA1 ALA 387 HB3 -0.02 0.00 0.11 -0.04 1.41 1.46 1naxA1 CYS 388 H -0.02 0.09 0.06 -0.55 8.50 8.08 1naxA1 CYS 388 HA -0.03 0.17 0.73 -0.75 4.58 4.69 1naxA1 CYS 388 HB2 -0.03 0.06 0.21 -0.04 2.97 3.17 1naxA1 CYS 388 HB3 -0.05 -0.06 0.17 -0.04 2.97 2.99 1naxA1 VAL 389 H -0.02 0.47 -0.30 -0.55 8.24 7.84 1naxA1 VAL 389 HA -0.01 0.11 0.33 -0.75 4.13 3.81 1naxA1 VAL 389 HB -0.01 -0.05 0.07 -0.04 2.12 2.08 1naxA1 VAL 389 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 1naxA1 VAL 389 HG23 -0.00 0.06 -0.09 -0.04 0.95 0.87 1naxA1 GLU 390 H -0.04 0.14 -0.08 -0.55 8.60 8.08 1naxA1 GLU 390 HA -0.04 0.12 0.45 -0.75 4.29 4.06 1naxA1 GLU 390 HB2 -0.04 0.05 0.10 -0.04 2.09 2.17 1naxA1 GLU 390 HB3 -0.06 -0.04 0.10 -0.04 1.99 1.95 1naxA1 GLU 390 HG2 -0.07 -0.01 -0.22 -0.04 2.34 2.00 1naxA1 GLU 390 HG3 -0.04 0.03 0.01 -0.04 2.34 2.30 1naxA1 ARG 391 H -0.10 0.08 -0.14 -0.55 8.46 7.74 1naxA1 ARG 391 HA -0.31 0.05 0.39 -0.75 4.34 3.73 1naxA1 ARG 391 HB2 -0.14 -0.02 0.11 -0.04 1.90 1.80 1naxA1 ARG 391 HB3 -0.14 0.05 0.08 -0.04 1.80 1.76 1naxA1 ARG 391 HG2 -0.21 0.08 -0.09 -0.04 1.67 1.40 1naxA1 ARG 391 HG3 -0.78 -0.05 0.07 -0.04 1.67 0.87 1naxA1 ARG 391 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1naxA1 ARG 391 HD3 -0.10 -0.05 0.03 -0.04 3.22 3.06 1naxA1 ILE 392 H -0.10 0.39 -0.39 -0.55 8.25 7.60 1naxA1 ILE 392 HA 0.04 0.07 0.48 -0.75 4.18 4.02 1naxA1 ILE 392 HB 0.01 0.07 0.08 -0.04 1.89 2.00 1naxA1 ILE 392 HG12 0.11 0.02 -0.06 -0.04 1.49 1.52 1naxA1 ILE 392 HG13 0.00 -0.00 0.01 -0.04 1.21 1.18 1naxA1 ILE 392 HG23 0.11 0.02 -0.37 -0.04 0.93 0.65 1naxA1 ILE 392 HD13 0.03 -0.02 -0.16 -0.04 0.88 0.68 1naxA1 GLU 393 H -0.04 0.53 -0.02 -0.55 8.60 8.52 1naxA1 GLU 393 HA 0.04 0.06 0.47 -0.75 4.29 4.11 1naxA1 GLU 393 HB2 -0.00 0.16 0.21 -0.04 2.09 2.41 1naxA1 GLU 393 HB3 -0.02 0.04 0.13 -0.04 1.99 2.11 1naxA1 GLU 393 HG2 0.01 -0.03 -0.01 -0.04 2.34 2.28 1naxA1 GLU 393 HG3 0.03 -0.02 0.11 -0.04 2.34 2.42 1naxA1 LYS 394 H -0.12 0.44 -0.34 -0.55 8.42 7.84 1naxA1 LYS 394 HA -0.03 0.03 0.45 -0.75 4.32 4.01 1naxA1 LYS 394 HB2 -0.12 0.04 0.07 -0.04 1.87 1.82 1naxA1 LYS 394 HB3 -0.30 0.15 0.11 -0.04 1.79 1.71 1naxA1 LYS 394 HG2 -0.03 -0.05 -0.15 -0.04 1.46 1.18 1naxA1 LYS 394 HG3 -0.04 -0.02 0.02 -0.04 1.46 1.37 1naxA1 LYS 394 HD2 -0.09 -0.01 -0.02 -0.04 1.69 1.52 1naxA1 LYS 394 HD3 -0.11 0.04 -0.04 -0.04 1.68 1.53 1naxA1 LYS 394 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.88 1naxA1 LYS 394 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1naxA1 TYR 395 H -0.14 0.44 -0.11 -0.55 8.29 7.93 1naxA1 TYR 395 HA -0.12 -0.03 0.42 -0.75 4.56 4.08 1naxA1 TYR 395 HB2 0.11 0.17 0.16 -0.04 3.06 3.46 1naxA1 TYR 395 HB3 0.09 -0.07 0.02 -0.04 2.98 2.98 1naxA1 TYR 395 HD2 0.00 -0.05 -0.04 -0.04 7.15 7.02 1naxA1 TYR 395 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.76 1naxA1 GLN 396 H 0.19 0.55 -0.22 -0.55 8.47 8.45 1naxA1 GLN 396 HA 0.41 0.02 0.42 -0.75 4.36 4.45 1naxA1 GLN 396 HB2 0.17 0.32 0.25 -0.04 2.15 2.85 1naxA1 GLN 396 HB3 0.12 0.04 0.16 -0.04 2.02 2.30 1naxA1 GLN 396 HG2 0.16 -0.17 -0.03 -0.04 2.40 2.32 1naxA1 GLN 396 HG3 0.17 0.03 0.11 -0.04 2.39 2.67 1naxA1 GLN 396 HE21 0.05 -0.14 -0.00 -0.04 6.97 6.84 1naxA1 GLN 396 HE22 0.08 0.14 -0.03 -0.04 7.69 7.84 1naxA1 ASP 397 H 0.08 0.45 -0.24 -0.55 8.40 8.14 1naxA1 ASP 397 HA 0.09 0.01 0.49 -0.75 4.63 4.46 1naxA1 ASP 397 HB2 0.02 0.15 0.21 -0.04 2.71 3.05 1naxA1 ASP 397 HB3 0.03 -0.08 0.04 -0.04 2.70 2.64 1naxA1 SER 398 H 0.01 0.54 -0.15 -0.55 8.46 8.31 1naxA1 SER 398 HA -0.06 -0.03 0.39 -0.75 4.49 4.04 1naxA1 SER 398 HB2 -0.32 0.19 0.14 -0.04 3.95 3.92 1naxA1 SER 398 HB3 -0.19 -0.10 0.05 -0.04 3.93 3.65 1naxA1 PHE 399 H 0.04 0.49 -0.26 -0.55 8.34 8.06 1naxA1 PHE 399 HA 0.02 -0.01 0.47 -0.75 4.62 4.35 1naxA1 PHE 399 HB2 0.09 0.16 0.12 -0.04 3.15 3.47 1naxA1 PHE 399 HB3 0.06 -0.02 -0.05 -0.04 3.06 3.00 1naxA1 PHE 399 HD2 0.03 0.00 -0.11 -0.04 7.28 7.16 1naxA1 PHE 399 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 1naxA1 PHE 399 HZ -0.09 -0.05 -0.03 -0.04 7.32 7.11 1naxA1 LEU 400 H 0.26 0.71 0.02 -0.55 8.37 8.82 1naxA1 LEU 400 HA 0.48 0.00 0.39 -0.75 4.35 4.47 1naxA1 LEU 400 HB2 0.18 0.10 0.22 -0.04 1.64 2.10 1naxA1 LEU 400 HB3 0.31 -0.06 0.02 -0.04 1.64 1.86 1naxA1 LEU 400 HG 0.26 0.09 0.10 -0.04 1.64 2.05 1naxA1 LEU 400 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.96 1naxA1 LEU 400 HD23 0.35 -0.02 0.01 -0.04 0.89 1.19 1naxA1 LEU 401 H 0.03 0.62 -0.28 -0.55 8.37 8.18 1naxA1 LEU 401 HA -0.28 0.01 0.39 -0.75 4.35 3.72 1naxA1 LEU 401 HB2 -0.07 0.22 0.13 -0.04 1.64 1.88 1naxA1 LEU 401 HB3 -0.14 0.04 0.09 -0.04 1.64 1.58 1naxA1 LEU 401 HG -0.50 -0.05 -0.05 -0.04 1.64 0.99 1naxA1 LEU 401 HD13 -0.13 -0.00 0.02 -0.04 0.93 0.78 1naxA1 LEU 401 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1naxA1 ALA 402 H -0.06 0.51 -0.09 -0.55 8.40 8.21 1naxA1 ALA 402 HA -0.14 -0.06 0.46 -0.75 4.34 3.85 1naxA1 ALA 402 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 1naxA1 PHE 403 H 0.15 0.65 -0.28 -0.55 8.34 8.31 1naxA1 PHE 403 HA 0.06 -0.02 0.37 -0.75 4.62 4.27 1naxA1 PHE 403 HB2 0.17 0.17 0.06 -0.04 3.15 3.51 1naxA1 PHE 403 HB3 0.10 0.09 0.14 -0.04 3.06 3.35 1naxA1 PHE 403 HD2 0.30 -0.02 -0.03 -0.04 7.28 7.49 1naxA1 PHE 403 HE2 0.23 -0.04 -0.06 -0.04 7.38 7.47 1naxA1 PHE 403 HZ 0.17 0.04 -0.01 -0.04 7.32 7.48 1naxA1 GLU 404 H -0.48 0.68 0.02 -0.55 8.60 8.27 1naxA1 GLU 404 HA -1.13 -0.03 0.42 -0.75 4.29 2.80 1naxA1 GLU 404 HB2 -1.49 0.04 0.14 -0.04 2.09 0.74 1naxA1 GLU 404 HB3 -0.60 0.10 0.15 -0.04 1.99 1.60 1naxA1 GLU 404 HG2 -0.40 0.04 -0.13 -0.04 2.34 1.81 1naxA1 GLU 404 HG3 -1.28 -0.09 0.06 -0.04 2.34 0.99 1naxA1 HIS 405 H -0.27 0.51 -0.18 -0.55 8.41 7.93 1naxA1 HIS 405 HA -0.12 0.29 0.49 -0.75 4.63 4.54 1naxA1 HIS 405 HB2 -0.16 0.01 0.10 -0.04 3.26 3.17 1naxA1 HIS 405 HB3 -0.17 -0.14 -0.35 -0.04 3.20 2.50 1naxA1 HIS 405 HD2 -0.14 -0.00 -0.10 -0.04 6.97 6.69 1naxA1 HIS 405 HE1 -0.06 -0.08 -0.06 -0.04 7.75 7.50 1naxA1 TYR 406 H 0.13 0.57 -0.18 -0.55 8.29 8.26 1naxA1 TYR 406 HA -0.03 -0.00 0.50 -0.75 4.56 4.28 1naxA1 TYR 406 HB2 -0.06 0.07 0.16 -0.04 3.06 3.19 1naxA1 TYR 406 HB3 0.21 0.16 0.16 -0.04 2.98 3.47 1naxA1 TYR 406 HD2 0.07 0.03 -0.04 -0.04 7.15 7.17 1naxA1 TYR 406 HE2 0.43 -0.03 0.01 -0.04 6.85 7.22 1naxA1 ILE 407 H 0.13 0.43 -0.29 -0.55 8.25 7.97 1naxA1 ILE 407 HA 0.27 -0.02 0.44 -0.75 4.18 4.12 1naxA1 ILE 407 HB -0.05 0.29 0.25 -0.04 1.89 2.34 1naxA1 ILE 407 HG12 0.16 0.32 0.03 -0.04 1.49 1.96 1naxA1 ILE 407 HG13 0.25 -0.11 -0.02 -0.04 1.21 1.30 1naxA1 ILE 407 HG23 0.36 -0.05 -0.08 -0.04 0.93 1.12 1naxA1 ILE 407 HD13 0.67 -0.02 -0.01 -0.04 0.88 1.47 1naxA1 ASN 408 H 0.02 0.44 -0.16 -0.55 8.53 8.29 1naxA1 ASN 408 HA 0.02 -0.03 0.50 -0.75 4.76 4.49 1naxA1 ASN 408 HB2 0.01 0.18 0.05 -0.04 2.88 3.07 1naxA1 ASN 408 HB3 -0.00 0.05 -0.05 -0.04 2.79 2.75 1naxA1 ASN 408 HD21 0.00 -0.19 -0.11 -0.04 7.03 6.69 1naxA1 ASN 408 HD22 -0.01 0.76 -0.10 -0.04 7.74 8.35 1naxA1 TYR 409 H 0.08 0.37 -0.15 -0.55 8.29 8.04 1naxA1 TYR 409 HA -0.03 0.03 0.45 -0.75 4.56 4.25 1naxA1 TYR 409 HB2 0.01 -0.06 0.17 -0.04 3.06 3.14 1naxA1 TYR 409 HB3 -0.20 0.09 0.27 -0.04 2.98 3.10 1naxA1 TYR 409 HD2 -0.23 0.02 0.02 -0.04 7.15 6.92 1naxA1 TYR 409 HE2 0.13 -0.05 -0.01 -0.04 6.85 6.88 1naxA1 ARG 410 H -0.17 0.42 -0.15 -0.55 8.46 8.01 1naxA1 ARG 410 HA -0.52 0.01 0.46 -0.75 4.34 3.53 1naxA1 ARG 410 HB2 -0.15 0.07 0.17 -0.04 1.90 1.94 1naxA1 ARG 410 HB3 -0.56 -0.04 0.00 -0.04 1.80 1.17 1naxA1 ARG 410 HG2 -0.55 0.02 0.06 -0.04 1.67 1.17 1naxA1 ARG 410 HG3 -0.08 -0.08 0.01 -0.04 1.67 1.48 1naxA1 ARG 410 HD2 -0.17 0.05 0.06 -0.04 3.22 3.12 1naxA1 ARG 410 HD3 0.11 -0.10 0.03 -0.04 3.22 3.22 1naxA1 LYS 411 H -0.14 0.30 -0.29 -0.55 8.42 7.74 1naxA1 LYS 411 HA -0.08 0.00 0.36 -0.75 4.32 3.85 1naxA1 LYS 411 HB2 -0.17 0.13 -0.08 -0.04 1.87 1.71 1naxA1 LYS 411 HB3 -0.09 -0.10 0.16 -0.04 1.79 1.72 1naxA1 LYS 411 HG2 -0.06 -0.00 0.08 -0.04 1.46 1.44 1naxA1 LYS 411 HG3 -0.12 0.18 -0.17 -0.04 1.46 1.31 1naxA1 LYS 411 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 1naxA1 LYS 411 HD3 -0.05 -0.09 0.02 -0.04 1.68 1.52 1naxA1 LYS 411 HE2 -0.03 -0.10 0.02 -0.04 2.99 2.84 1naxA1 LYS 411 HE3 -0.03 0.00 0.03 -0.04 2.99 2.96 1naxA1 HIS 412 H -0.11 0.06 0.02 -0.55 8.41 7.85 1naxA1 HIS 412 HA -0.18 0.12 0.42 -0.75 4.63 4.23 1naxA1 HIS 412 HB2 -0.56 -0.08 0.11 -0.04 3.26 2.69 1naxA1 HIS 412 HB3 -0.56 0.01 -0.00 -0.04 3.20 2.60 1naxA1 HIS 412 HD2 -0.30 -0.03 0.07 -0.04 6.97 6.66 1naxA1 HIS 412 HE1 -0.01 0.23 0.09 -0.04 7.75 8.03 1naxA1 HIS 413 H 0.06 0.17 0.11 -0.55 8.41 8.20 1naxA1 HIS 413 HA -0.04 0.17 0.68 -0.75 4.63 4.68 1naxA1 HIS 413 HB2 -0.05 0.06 0.13 -0.04 3.26 3.36 1naxA1 HIS 413 HB3 -0.03 0.00 0.23 -0.04 3.20 3.35 1naxA1 HIS 413 HD2 -0.04 0.05 0.01 -0.04 6.97 6.95 1naxA1 HIS 413 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.67 1naxA1 VAL 414 H -0.09 0.44 -0.44 -0.55 8.24 7.60 1naxA1 VAL 414 HA -0.12 0.09 0.64 -0.75 4.13 3.98 1naxA1 VAL 414 HB -0.05 0.12 -0.15 -0.04 2.12 2.00 1naxA1 VAL 414 HG13 -0.00 -0.05 -0.15 -0.04 0.97 0.73 1naxA1 VAL 414 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.69 1naxA1 THR 415 H -0.12 0.15 0.06 -0.55 8.28 7.82 1naxA1 THR 415 HA -0.15 0.04 0.50 -0.75 4.39 4.03 1naxA1 THR 415 HB -0.49 0.00 0.01 -0.04 4.32 3.80 1naxA1 THR 415 HG23 -0.17 0.01 0.02 -0.04 1.22 1.04 1naxA1 HIS 416 H -0.12 0.13 0.20 -0.55 8.41 8.08 1naxA1 HIS 416 HA 0.10 -0.02 0.37 -0.75 4.63 4.33 1naxA1 HIS 416 HB2 0.02 0.23 0.05 -0.04 3.26 3.52 1naxA1 HIS 416 HB3 0.03 -0.06 0.15 -0.04 3.20 3.28 1naxA1 HIS 416 HD2 0.01 0.05 -0.10 -0.04 6.97 6.88 1naxA1 HIS 416 HE1 0.03 0.02 0.01 -0.04 7.75 7.77 1naxA1 PHE 417 H 0.27 0.17 0.00 -0.55 8.34 8.23 1naxA1 PHE 417 HA -0.03 0.15 0.36 -0.75 4.62 4.35 1naxA1 PHE 417 HB2 -0.00 0.22 0.07 -0.04 3.15 3.39 1naxA1 PHE 417 HB3 0.10 -0.07 0.11 -0.04 3.06 3.16 1naxA1 PHE 417 HD2 -0.10 -0.01 -0.07 -0.04 7.28 7.07 1naxA1 PHE 417 HE2 -0.23 -0.01 -0.01 -0.04 7.38 7.10 1naxA1 PHE 417 HZ -0.07 0.08 -0.03 -0.04 7.32 7.26 1naxA1 TRP 418 H 0.40 0.09 -0.02 -0.55 7.97 7.89 1naxA1 TRP 418 HA -0.20 0.08 0.40 -0.75 4.62 4.15 1naxA1 TRP 418 HB2 0.03 0.05 0.12 -0.04 3.23 3.38 1naxA1 TRP 418 HB3 0.02 0.02 0.10 -0.04 3.23 3.32 1naxA1 TRP 418 HD1 -0.01 0.01 -0.06 -0.04 7.22 7.12 1naxA1 TRP 418 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.10 1naxA1 TRP 418 HE3 -0.36 0.01 0.00 -0.04 7.59 7.20 1naxA1 TRP 418 HZ2 -0.03 0.00 0.01 -0.04 7.44 7.37 1naxA1 TRP 418 HZ3 -1.89 0.02 -0.10 -0.04 7.13 5.12 1naxA1 TRP 418 HH2 -0.07 0.01 0.01 -0.04 7.19 7.10 1naxA1 PRO 419 HA -0.32 0.04 0.43 -0.51 4.44 4.08 1naxA1 PRO 419 HB2 -0.03 0.15 0.00 -0.04 2.28 2.36 1naxA1 PRO 419 HB3 -0.10 0.03 0.05 -0.04 2.02 1.96 1naxA1 PRO 419 HG2 0.05 0.04 0.04 -0.04 2.03 2.13 1naxA1 PRO 419 HG3 0.07 0.05 0.02 -0.04 2.03 2.12 1naxA1 PRO 419 HD2 0.20 -0.03 -0.31 -0.04 3.68 3.50 1naxA1 PRO 419 HD3 0.37 0.06 0.06 -0.04 3.65 4.09 1naxA1 LYS 420 H -0.06 0.39 -0.45 -0.55 8.42 7.74 1naxA1 LYS 420 HA -0.04 0.03 0.53 -0.75 4.32 4.09 1naxA1 LYS 420 HB2 -0.05 0.12 0.16 -0.04 1.87 2.06 1naxA1 LYS 420 HB3 0.19 -0.05 0.03 -0.04 1.79 1.91 1naxA1 LYS 420 HG2 0.04 -0.10 0.01 -0.04 1.46 1.37 1naxA1 LYS 420 HG3 0.05 0.22 0.10 -0.04 1.46 1.79 1naxA1 LYS 420 HD2 -0.02 -0.01 -0.12 -0.04 1.69 1.50 1naxA1 LYS 420 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 1naxA1 LYS 420 HE2 0.05 -0.11 -0.02 -0.04 2.99 2.87 1naxA1 LYS 420 HE3 0.10 0.10 0.03 -0.04 2.99 3.18 1naxA1 LEU 421 H -0.30 0.48 -0.12 -0.55 8.37 7.88 1naxA1 LEU 421 HA -0.28 0.05 0.47 -0.75 4.35 3.84 1naxA1 LEU 421 HB2 -0.47 0.13 0.26 -0.04 1.64 1.51 1naxA1 LEU 421 HB3 -0.49 -0.05 -0.04 -0.04 1.64 1.02 1naxA1 LEU 421 HG -0.75 0.06 0.00 -0.04 1.64 0.91 1naxA1 LEU 421 HD13 -0.10 -0.02 -0.05 -0.04 0.93 0.72 1naxA1 LEU 421 HD23 -0.12 -0.01 -0.01 -0.04 0.89 0.70 1naxA1 LEU 422 H -0.61 0.56 -0.06 -0.55 8.37 7.71 1naxA1 LEU 422 HA -0.42 0.01 0.37 -0.75 4.35 3.56 1naxA1 LEU 422 HB2 -0.43 0.13 0.09 -0.04 1.64 1.38 1naxA1 LEU 422 HB3 -0.36 -0.04 0.04 -0.04 1.64 1.25 1naxA1 LEU 422 HG -1.56 0.23 0.03 -0.04 1.64 0.31 1naxA1 LEU 422 HD13 -0.53 -0.02 -0.04 -0.04 0.93 0.30 1naxA1 LEU 422 HD23 -0.91 -0.02 -0.02 -0.04 0.89 -0.09 1naxA1 MET 423 H -0.22 0.34 -0.54 -0.55 8.47 7.50 1naxA1 MET 423 HA -0.13 0.02 0.44 -0.75 4.52 4.10 1naxA1 MET 423 HB2 -0.10 0.25 0.12 -0.04 2.15 2.37 1naxA1 MET 423 HB3 -0.08 -0.05 0.02 -0.04 2.03 1.87 1naxA1 MET 423 HG2 -0.09 -0.07 0.03 -0.04 2.63 2.45 1naxA1 MET 423 HG3 -0.11 0.28 0.11 -0.04 2.56 2.80 1naxA1 MET 423 HE3 -0.01 0.02 0.00 -0.04 2.10 2.06 1naxA1 LYS 424 H -0.22 0.46 -0.26 -0.55 8.42 7.85 1naxA1 LYS 424 HA -0.17 0.02 0.48 -0.75 4.32 3.90 1naxA1 LYS 424 HB2 -0.28 0.18 0.13 -0.04 1.87 1.86 1naxA1 LYS 424 HB3 -0.26 -0.06 0.05 -0.04 1.79 1.47 1naxA1 LYS 424 HG2 -0.36 0.25 0.16 -0.04 1.46 1.46 1naxA1 LYS 424 HG3 -0.76 -0.02 0.02 -0.04 1.46 0.66 1naxA1 LYS 424 HD2 -0.31 0.00 -0.02 -0.04 1.69 1.32 1naxA1 LYS 424 HD3 -0.20 -0.08 -0.04 -0.04 1.68 1.32 1naxA1 LYS 424 HE2 -0.08 0.08 -0.01 -0.04 2.99 2.93 1naxA1 LYS 424 HE3 -0.30 0.04 -0.06 -0.04 2.99 2.64 1naxA1 VAL 425 H -0.18 0.35 -0.25 -0.55 8.24 7.60 1naxA1 VAL 425 HA -0.10 0.05 0.42 -0.75 4.13 3.75 1naxA1 VAL 425 HB -0.14 0.18 0.13 -0.04 2.12 2.24 1naxA1 VAL 425 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1naxA1 VAL 425 HG23 -0.12 0.04 -0.02 -0.04 0.95 0.81 1naxA1 THR 426 H -0.12 0.41 -0.26 -0.55 8.28 7.76 1naxA1 THR 426 HA -0.06 0.03 0.42 -0.75 4.39 4.03 1naxA1 THR 426 HB -0.09 0.21 0.16 -0.04 4.32 4.57 1naxA1 THR 426 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.03 1naxA1 ASP 427 H -0.10 0.33 -0.34 -0.55 8.40 7.74 1naxA1 ASP 427 HA -0.06 0.02 0.44 -0.75 4.63 4.27 1naxA1 ASP 427 HB2 -0.11 0.21 0.20 -0.04 2.71 2.97 1naxA1 ASP 427 HB3 -0.08 -0.06 -0.00 -0.04 2.70 2.52 1naxA1 LEU 428 H -0.09 0.51 -0.15 -0.55 8.37 8.09 1naxA1 LEU 428 HA -0.07 -0.01 0.46 -0.75 4.35 3.98 1naxA1 LEU 428 HB2 -0.07 0.15 0.15 -0.04 1.64 1.82 1naxA1 LEU 428 HB3 -0.07 -0.04 0.08 -0.04 1.64 1.57 1naxA1 LEU 428 HG -0.11 0.06 0.07 -0.04 1.64 1.62 1naxA1 LEU 428 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 1naxA1 LEU 428 HD23 -0.10 0.05 0.00 -0.04 0.89 0.80 1naxA1 ARG 429 H -0.05 0.40 -0.27 -0.55 8.46 7.99 1naxA1 ARG 429 HA -0.02 0.06 0.49 -0.75 4.34 4.12 1naxA1 ARG 429 HB2 -0.03 0.10 0.12 -0.04 1.90 2.05 1naxA1 ARG 429 HB3 -0.01 -0.03 0.02 -0.04 1.80 1.73 1naxA1 ARG 429 HG2 -0.01 0.01 0.03 -0.04 1.67 1.65 1naxA1 ARG 429 HG3 -0.03 0.14 0.05 -0.04 1.67 1.79 1naxA1 ARG 429 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.08 1naxA1 ARG 429 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1naxA1 MET 430 H -0.03 0.39 -0.30 -0.55 8.47 7.98 1naxA1 MET 430 HA -0.01 0.03 0.47 -0.75 4.52 4.25 1naxA1 MET 430 HB2 -0.03 0.17 0.20 -0.04 2.15 2.44 1naxA1 MET 430 HB3 -0.02 -0.08 0.04 -0.04 2.03 1.92 1naxA1 MET 430 HG2 -0.04 0.51 0.15 -0.04 2.63 3.21 1naxA1 MET 430 HG3 -0.03 -0.07 0.01 -0.04 2.56 2.43 1naxA1 MET 430 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 1naxA1 ILE 431 H -0.03 0.56 -0.07 -0.55 8.25 8.15 1naxA1 ILE 431 HA -0.01 -0.02 0.42 -0.75 4.18 3.82 1naxA1 ILE 431 HB -0.05 0.10 0.18 -0.04 1.89 2.08 1naxA1 ILE 431 HG12 -0.03 -0.10 -0.01 -0.04 1.49 1.32 1naxA1 ILE 431 HG13 -0.04 0.27 0.04 -0.04 1.21 1.44 1naxA1 ILE 431 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.68 1naxA1 ILE 431 HD13 -0.06 -0.00 -0.19 -0.04 0.88 0.58 1naxA1 GLY 432 H -0.02 0.76 -0.03 -0.55 8.43 8.59 1naxA1 GLY 432 HA2 -0.01 -0.05 0.28 -0.51 4.01 3.72 1naxA1 GLY 432 HA3 0.00 0.12 0.29 -0.51 4.01 3.91 1naxA1 ALA 433 H 0.01 0.44 -0.37 -0.55 8.40 7.94 1naxA1 ALA 433 HA 0.04 0.06 0.51 -0.75 4.34 4.20 1naxA1 ALA 433 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1naxA1 CYS 434 H 0.02 0.50 -0.12 -0.55 8.50 8.35 1naxA1 CYS 434 HA 0.01 0.00 0.51 -0.75 4.58 4.34 1naxA1 CYS 434 HB2 0.00 0.11 0.15 -0.04 2.97 3.20 1naxA1 CYS 434 HB3 0.02 0.07 0.15 -0.04 2.97 3.16 1naxA1 HIS 435 H 0.09 0.56 -0.24 -0.55 8.41 8.28 1naxA1 HIS 435 HA -0.02 -0.01 0.44 -0.75 4.63 4.28 1naxA1 HIS 435 HB2 -0.08 -0.04 0.05 -0.04 3.26 3.14 1naxA1 HIS 435 HB3 -0.10 0.27 0.15 -0.04 3.20 3.47 1naxA1 HIS 435 HD2 -0.08 -0.04 -0.04 -0.04 6.97 6.77 1naxA1 HIS 435 HE1 -2.13 0.03 -0.06 -0.04 7.75 5.55 1naxA1 ALA 436 H 0.05 0.36 -0.29 -0.55 8.40 7.97 1naxA1 ALA 436 HA -0.02 0.08 0.48 -0.75 4.34 4.12 1naxA1 ALA 436 HB3 0.05 0.07 0.17 -0.04 1.41 1.67 1naxA1 SER 437 H 0.00 0.35 -0.10 -0.55 8.46 8.17 1naxA1 SER 437 HA 0.02 0.05 0.47 -0.75 4.49 4.27 1naxA1 SER 437 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 1naxA1 SER 437 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 1naxA1 ARG 438 H -0.05 0.28 -0.43 -0.55 8.46 7.70 1naxA1 ARG 438 HA 0.03 0.00 0.49 -0.75 4.34 4.10 1naxA1 ARG 438 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 1naxA1 ARG 438 HB3 -0.15 0.12 0.17 -0.04 1.80 1.90 1naxA1 ARG 438 HG2 0.04 -0.05 0.09 -0.04 1.67 1.71 1naxA1 ARG 438 HG3 0.04 0.04 -0.03 -0.04 1.67 1.69 1naxA1 ARG 438 HD2 0.07 -0.07 0.11 -0.04 3.22 3.29 1naxA1 ARG 438 HD3 0.04 -0.09 0.02 -0.04 3.22 3.14 1naxA1 PHE 439 H -0.08 0.57 -0.09 -0.55 8.34 8.19 1naxA1 PHE 439 HA -0.09 -0.01 0.42 -0.75 4.62 4.18 1naxA1 PHE 439 HB2 -0.42 0.02 0.14 -0.04 3.15 2.85 1naxA1 PHE 439 HB3 -0.14 0.20 0.21 -0.04 3.06 3.29 1naxA1 PHE 439 HD2 -0.15 0.02 -0.06 -0.04 7.28 7.06 1naxA1 PHE 439 HE2 -0.52 -0.04 -0.18 -0.04 7.38 6.60 1naxA1 PHE 439 HZ -0.12 -0.08 -0.18 -0.04 7.32 6.89 1naxA1 LEU 440 H 0.08 0.38 -0.18 -0.55 8.37 8.10 1naxA1 LEU 440 HA -0.14 0.03 0.35 -0.75 4.35 3.83 1naxA1 LEU 440 HB2 0.02 0.17 0.13 -0.04 1.64 1.92 1naxA1 LEU 440 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 1naxA1 LEU 440 HG 0.10 0.22 0.15 -0.04 1.64 2.07 1naxA1 LEU 440 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 1naxA1 LEU 440 HD23 0.06 -0.01 0.03 -0.04 0.89 0.94 1naxA1 HIS 441 H 0.07 0.32 -0.36 -0.55 8.41 7.89 1naxA1 HIS 441 HA -0.07 0.00 0.46 -0.75 4.63 4.27 1naxA1 HIS 441 HB2 -0.04 0.01 0.14 -0.04 3.26 3.34 1naxA1 HIS 441 HB3 -0.04 0.21 0.15 -0.04 3.20 3.48 1naxA1 HIS 441 HD2 -0.02 0.06 0.04 -0.04 6.97 7.00 1naxA1 HIS 441 HE1 -0.03 -0.07 -0.02 -0.04 7.75 7.58 1naxA1 MET 442 H -0.04 0.53 -0.08 -0.55 8.47 8.33 1naxA1 MET 442 HA -0.19 -0.02 0.42 -0.75 4.52 3.98 1naxA1 MET 442 HB2 0.01 0.21 0.17 -0.04 2.15 2.50 1naxA1 MET 442 HB3 0.12 -0.08 -0.01 -0.04 2.03 2.02 1naxA1 MET 442 HG2 0.06 -0.05 0.06 -0.04 2.63 2.65 1naxA1 MET 442 HG3 0.07 0.27 0.09 -0.04 2.56 2.95 1naxA1 MET 442 HE3 0.16 0.01 -0.27 -0.04 2.10 1.96 1naxA1 LYS 443 H -0.27 0.47 -0.30 -0.55 8.42 7.77 1naxA1 LYS 443 HA -0.49 0.02 0.32 -0.75 4.32 3.41 1naxA1 LYS 443 HB2 -0.32 0.25 0.14 -0.04 1.87 1.90 1naxA1 LYS 443 HB3 -0.29 -0.07 -0.04 -0.04 1.79 1.35 1naxA1 LYS 443 HG2 -0.76 -0.06 0.00 -0.04 1.46 0.60 1naxA1 LYS 443 HG3 -1.01 0.04 -0.05 -0.04 1.46 0.40 1naxA1 LYS 443 HD2 -0.30 0.02 -0.03 -0.04 1.69 1.34 1naxA1 LYS 443 HD3 -0.24 -0.04 -0.01 -0.04 1.68 1.35 1naxA1 LYS 443 HE2 -0.23 -0.05 -0.03 -0.04 2.99 2.64 1naxA1 LYS 443 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.82 1naxA1 VAL 444 H -0.15 0.28 -0.52 -0.55 8.24 7.29 1naxA1 VAL 444 HA -0.09 0.06 0.67 -0.75 4.13 4.00 1naxA1 VAL 444 HB -0.05 0.16 0.21 -0.04 2.12 2.39 1naxA1 VAL 444 HG13 -0.02 -0.04 -0.11 -0.04 0.97 0.76 1naxA1 VAL 444 HG23 -0.02 0.02 0.02 -0.04 0.95 0.92 1naxA1 GLU 445 H -0.27 0.55 0.13 -0.55 8.60 8.47 1naxA1 GLU 445 HA -0.14 0.03 0.59 -0.75 4.29 4.03 1naxA1 GLU 445 HB2 -0.35 0.08 0.09 -0.04 2.09 1.87 1naxA1 GLU 445 HB3 -0.21 -0.15 0.10 -0.04 1.99 1.69 1naxA1 GLU 445 HG2 -0.61 0.03 0.02 -0.04 2.34 1.74 1naxA1 GLU 445 HG3 -0.60 0.16 -0.03 -0.04 2.34 1.83 1naxA1 CYS 446 H -0.12 0.64 -0.15 -0.55 8.50 8.32 1naxA1 CYS 446 HA -0.12 0.14 1.01 -0.75 4.58 4.86 1naxA1 CYS 446 HB2 -0.10 0.10 -0.07 -0.04 2.97 2.85 1naxA1 CYS 446 HB3 -0.39 -0.05 -0.02 -0.04 2.97 2.47 1naxA1 PRO 447 HA 0.05 0.07 0.46 -0.51 4.44 4.51 1naxA1 PRO 447 HB2 0.09 -0.12 0.05 -0.04 2.28 2.26 1naxA1 PRO 447 HB3 0.04 0.07 0.12 -0.04 2.02 2.22 1naxA1 PRO 447 HG2 0.15 -0.07 0.11 -0.04 2.03 2.17 1naxA1 PRO 447 HG3 0.07 0.04 0.08 -0.04 2.03 2.19 1naxA1 PRO 447 HD2 -0.02 0.10 0.21 -0.04 3.68 3.93 1naxA1 PRO 447 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 1naxA1 THR 448 H 0.04 0.15 0.20 -0.55 8.28 8.12 1naxA1 THR 448 HA 0.01 0.17 0.36 -0.75 4.39 4.18 1naxA1 THR 448 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 1naxA1 THR 448 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1naxA1 GLU 449 H 0.13 0.01 -0.34 -0.55 8.60 7.85 1naxA1 GLU 449 HA 0.12 0.12 0.43 -0.75 4.29 4.20 1naxA1 GLU 449 HB2 0.09 -0.00 -0.03 -0.04 2.09 2.11 1naxA1 GLU 449 HB3 0.08 0.02 0.02 -0.04 1.99 2.07 1naxA1 GLU 449 HG2 0.05 0.01 0.01 -0.04 2.34 2.37 1naxA1 GLU 449 HG3 0.06 0.02 -0.01 -0.04 2.34 2.36 1naxA1 LEU 450 H 0.28 0.33 -0.32 -0.55 8.37 8.11 1naxA1 LEU 450 HA 0.13 0.08 0.48 -0.75 4.35 4.28 1naxA1 LEU 450 HB2 0.33 0.19 0.02 -0.04 1.64 2.14 1naxA1 LEU 450 HB3 0.27 -0.01 0.03 -0.04 1.64 1.90 1naxA1 LEU 450 HG 0.14 -0.09 -0.03 -0.04 1.64 1.61 1naxA1 LEU 450 HD13 0.22 -0.00 0.00 -0.04 0.93 1.10 1naxA1 LEU 450 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 1naxA1 PHE 451 H 0.55 0.29 -0.58 -0.55 8.34 8.05 1naxA1 PHE 451 HA 0.36 0.15 0.75 -0.75 4.62 5.13 1naxA1 PHE 451 HB2 0.17 0.11 0.08 -0.04 3.15 3.47 1naxA1 PHE 451 HB3 0.30 -0.06 -0.10 -0.04 3.06 3.15 1naxA1 PHE 451 HD2 0.20 -0.03 -0.12 -0.04 7.28 7.28 1naxA1 PHE 451 HE2 -0.13 0.03 -0.32 -0.04 7.38 6.92 1naxA1 PHE 451 HZ -0.18 0.06 -0.59 -0.04 7.32 6.56 1naxA1 PRO 452 HA 0.14 0.19 0.49 -0.51 4.44 4.75 1naxA1 PRO 452 HB2 0.15 -0.26 0.12 -0.04 2.28 2.25 1naxA1 PRO 452 HB3 0.07 0.05 0.13 -0.04 2.02 2.23 1naxA1 PRO 452 HG2 -0.05 0.16 0.18 -0.04 2.03 2.28 1naxA1 PRO 452 HG3 0.02 0.12 0.03 -0.04 2.03 2.16 1naxA1 PRO 452 HD2 0.28 -0.03 0.25 -0.04 3.68 4.15 1naxA1 PRO 452 HD3 0.06 0.52 0.37 -0.04 3.65 4.56 1naxA1 PRO 453 HA 0.13 0.10 0.38 -0.51 4.44 4.53 1naxA1 PRO 453 HB2 0.06 0.03 0.00 -0.04 2.28 2.33 1naxA1 PRO 453 HB3 0.07 0.07 0.13 -0.04 2.02 2.25 1naxA1 PRO 453 HG2 0.06 -0.05 0.09 -0.04 2.03 2.09 1naxA1 PRO 453 HG3 0.05 0.07 0.09 -0.04 2.03 2.21 1naxA1 PRO 453 HD2 0.08 0.09 0.25 -0.04 3.68 4.05 1naxA1 PRO 453 HD3 0.09 0.22 0.22 -0.04 3.65 4.15 1naxA1 LEU 454 H 0.10 0.10 -0.33 -0.55 8.37 7.70 1naxA1 LEU 454 HA 0.05 0.09 0.43 -0.75 4.35 4.17 1naxA1 LEU 454 HB2 0.04 0.02 0.06 -0.04 1.64 1.71 1naxA1 LEU 454 HB3 0.07 -0.03 0.03 -0.04 1.64 1.68 1naxA1 LEU 454 HG 0.03 0.01 -0.19 -0.04 1.64 1.45 1naxA1 LEU 454 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1naxA1 LEU 454 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1naxA1 PHE 455 H 0.30 0.17 -0.21 -0.55 8.34 8.05 1naxA1 PHE 455 HA 0.10 0.03 0.33 -0.75 4.62 4.33 1naxA1 PHE 455 HB2 0.15 -0.08 0.11 -0.04 3.15 3.29 1naxA1 PHE 455 HB3 0.30 0.14 0.08 -0.04 3.06 3.54 1naxA1 PHE 455 HD2 0.34 -0.01 0.01 -0.04 7.28 7.58 1naxA1 PHE 455 HE2 0.27 0.01 -0.06 -0.04 7.38 7.56 1naxA1 PHE 455 HZ 0.36 0.01 -0.07 -0.04 7.32 7.58 1naxA1 LEU 456 H 0.29 0.41 -0.22 -0.55 8.37 8.30 1naxA1 LEU 456 HA 0.20 0.05 0.25 -0.75 4.35 4.11 1naxA1 LEU 456 HB2 0.13 0.06 0.05 -0.04 1.64 1.84 1naxA1 LEU 456 HB3 0.11 -0.02 -0.06 -0.04 1.64 1.62 1naxA1 LEU 456 HG 0.34 0.00 -0.15 -0.04 1.64 1.79 1naxA1 LEU 456 HD13 0.13 0.00 -0.10 -0.04 0.93 0.91 1naxA1 LEU 456 HD23 0.09 0.00 -0.06 -0.04 0.89 0.88 1naxA1 GLU 457 H 0.05 0.47 -0.21 -0.55 8.60 8.36 1naxA1 GLU 457 HA -0.02 -0.02 0.32 -0.75 4.29 3.82 1naxA1 GLU 457 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1naxA1 GLU 457 HB3 -0.02 0.06 0.13 -0.04 1.99 2.12 1naxA1 GLU 457 HG2 -0.04 0.02 -0.17 -0.04 2.34 2.11 1naxA1 GLU 457 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.27 1naxA1 VAL 458 H -0.16 0.49 -0.14 -0.55 8.24 7.87 1naxA1 VAL 458 HA -0.25 0.02 0.43 -0.75 4.13 3.58 1naxA1 VAL 458 HB -0.72 0.07 0.09 -0.04 2.12 1.52 1naxA1 VAL 458 HG13 -0.86 -0.02 -0.08 -0.04 0.97 -0.03 1naxA1 VAL 458 HG23 -0.18 0.00 0.01 -0.04 0.95 0.74 1naxA1 PHE 459 H -0.40 0.42 -0.19 -0.55 8.34 7.62 1naxA1 PHE 459 HA -0.21 0.24 0.99 -0.75 4.62 4.88 1naxA1 PHE 459 HB2 -1.50 0.05 0.02 -0.04 3.15 1.69 1naxA1 PHE 459 HB3 -0.74 -0.03 0.15 -0.04 3.06 2.40 1naxA1 PHE 459 HD2 -0.12 0.10 -0.01 -0.04 7.28 7.21 1naxA1 PHE 459 HE2 0.16 -0.08 -0.04 -0.04 7.38 7.38 1naxA1 PHE 459 HZ -0.06 -0.08 -0.12 -0.04 7.32 7.01 1naxA1 GLU 460 H -0.13 0.37 -0.23 -0.55 8.60 8.06 1naxA1 GLU 460 HA 0.13 0.05 0.31 -0.75 4.29 4.01 1naxA1 GLU 460 HB2 0.02 0.53 0.08 -0.04 2.09 2.68 1naxA1 GLU 460 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1naxA1 GLU 460 HG2 0.04 -0.07 -0.01 -0.04 2.34 2.26 1naxA1 GLU 460 HG3 0.08 -0.02 0.03 -0.04 2.34 2.39