============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 4 0.840 10.136 -11.532 22.655 -99.200 -91.000 TYR 5 0.840 12.303 -13.521 14.632 -99.200 -91.000 PHE 11 1.000 19.460 -5.455 21.741 -99.200 -91.000 TYR 17 0.840 26.839 -0.021 22.078 -99.200 -91.000 PHE 28 1.000 38.278 8.040 16.911 -99.200 -91.000 PHE 32 1.000 43.992 9.891 23.411 -99.200 -91.000 PHE 39 1.000 47.599 11.462 25.958 -99.200 -91.000 PHE 48 1.000 39.591 7.114 24.832 -99.200 -91.000 HIS 55 0.900 34.509 -5.035 22.541 -99.200 -91.000 HIS 64 0.900 25.425 -15.277 27.111 -99.200 -91.000 HIS 77 0.900 8.531 -14.685 21.440 -99.200 -91.000 PHE 84 1.000 18.014 -8.192 26.748 -99.200 -91.000 PHE 93 1.000 22.741 -5.095 30.924 -99.200 -91.000 TYR 96 0.840 25.919 0.119 28.893 -99.200 -91.000 TYR 99 0.840 31.013 5.454 28.552 -99.200 -91.000 PHE 108 1.000 34.213 13.502 28.503 -99.200 -91.000 HIS 109 0.900 34.292 19.627 24.283 -99.200 -91.000 PHE 112 1.000 38.241 14.900 24.022 -99.200 -91.000 TYR 124 0.840 51.080 9.898 20.491 -99.200 -91.000 PHE 132 1.000 44.154 9.346 16.501 -99.200 -91.000 TYR 138 0.840 37.327 20.202 15.979 -99.200 -91.000 TYR 149 0.840 22.636 9.406 21.978 -99.200 -91.000 HIS 150 0.900 23.253 -0.671 22.823 -99.200 -91.000 HIS 153 0.900 15.917 0.914 21.941 -99.200 -91.000 TYR 154 0.840 21.035 -2.633 26.307 -99.200 -91.000 PHE 155 1.000 17.714 1.685 31.580 -99.200 -91.000 TRP 218 1.040 20.570 23.511 -8.583 -99.200 -91.000 TRP6 218 1.020 21.301 23.203 -6.353 -99.200 -91.000 PHE 230 1.000 19.475 19.588 5.837 -99.200 -91.000 HIS 242 0.900 26.164 41.273 1.973 -99.200 -91.000 HIS 245 0.900 20.592 29.221 6.049 -99.200 -91.000 PHE 247 1.000 19.706 25.537 2.785 -99.200 -91.000 PHE 249 1.000 21.035 18.788 1.176 -99.200 -91.000 HIS 259 0.900 12.548 36.185 5.293 -99.200 -91.000 TYR 272 0.840 17.920 30.701 2.487 -99.200 -91.000 PHE 278 1.000 32.716 25.478 -2.018 -99.200 -91.000 PHE 279 1.000 29.817 19.027 -7.372 -99.200 -91.000 TYR 293 0.840 41.051 33.197 10.014 -99.200 -91.000 HIS 295 0.900 34.808 30.952 18.056 -99.200 -91.000 PHE 297 1.000 34.686 25.092 8.824 -99.200 -91.000 PHE 309 1.000 32.766 28.428 4.077 -99.200 -91.000 TRP 320 1.040 28.689 24.592 10.823 -99.200 -91.000 TRP6 320 1.020 27.653 24.101 8.754 -99.200 -91.000 TYR 328 0.840 39.590 11.336 7.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dbhA1 GLU 198 HA 0.01 -0.04 0.14 -0.75 4.29 3.65 1dbhA1 GLU 198 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.04 1dbhA1 GLU 198 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1dbhA1 GLU 198 HG2 0.01 -0.01 0.04 -0.04 2.34 2.33 1dbhA1 GLU 198 HG3 0.01 0.00 0.03 -0.04 2.34 2.33 1dbhA1 GLN 199 H 0.01 0.23 0.09 -0.55 8.47 8.25 1dbhA1 GLN 199 HA 0.02 0.08 0.80 -0.75 4.36 4.51 1dbhA1 GLN 199 HB2 0.00 0.02 0.06 -0.04 2.15 2.18 1dbhA1 GLN 199 HB3 0.00 -0.06 0.01 -0.04 2.02 1.94 1dbhA1 GLN 199 HG2 0.01 0.01 -0.07 -0.04 2.40 2.31 1dbhA1 GLN 199 HG3 0.00 0.02 -0.01 -0.04 2.39 2.37 1dbhA1 GLN 199 HE21 0.00 0.01 -0.04 -0.04 6.97 6.91 1dbhA1 GLN 199 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 1dbhA1 THR 200 H 0.05 0.07 0.18 -0.55 8.28 8.04 1dbhA1 THR 200 HA 0.08 0.26 0.58 -0.75 4.39 4.55 1dbhA1 THR 200 HB 0.15 -0.01 0.20 -0.04 4.32 4.61 1dbhA1 THR 200 HG23 0.08 0.06 0.05 -0.04 1.22 1.37 1dbhA1 TYR 201 H 0.18 0.27 0.17 -0.55 8.29 8.36 1dbhA1 TYR 201 HA -0.08 0.12 0.35 -0.75 4.56 4.19 1dbhA1 TYR 201 HB2 -0.16 0.21 0.02 -0.04 3.06 3.09 1dbhA1 TYR 201 HB3 -0.32 -0.04 0.09 -0.04 2.98 2.66 1dbhA1 TYR 201 HD2 -0.26 0.09 -0.25 -0.04 7.15 6.69 1dbhA1 TYR 201 HE2 -0.07 0.12 -0.02 -0.04 6.85 6.84 1dbhA1 TYR 202 H 0.30 0.10 -0.14 -0.55 8.29 8.00 1dbhA1 TYR 202 HA 0.12 0.11 0.41 -0.75 4.56 4.44 1dbhA1 TYR 202 HB2 0.16 0.05 0.14 -0.04 3.06 3.37 1dbhA1 TYR 202 HB3 0.09 -0.01 0.05 -0.04 2.98 3.06 1dbhA1 TYR 202 HD2 0.11 -0.03 0.01 -0.04 7.15 7.20 1dbhA1 TYR 202 HE2 0.07 0.03 -0.00 -0.04 6.85 6.90 1dbhA1 ASP 203 H 0.09 0.06 -0.28 -0.55 8.40 7.72 1dbhA1 ASP 203 HA -0.11 0.09 0.44 -0.75 4.63 4.30 1dbhA1 ASP 203 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 1dbhA1 ASP 203 HB3 -0.01 0.06 0.03 -0.04 2.70 2.73 1dbhA1 LEU 204 H -0.05 0.46 -0.24 -0.55 8.37 8.00 1dbhA1 LEU 204 HA -0.02 0.03 0.35 -0.75 4.35 3.96 1dbhA1 LEU 204 HB2 -0.21 0.13 0.09 -0.04 1.64 1.61 1dbhA1 LEU 204 HB3 -0.14 -0.04 -0.02 -0.04 1.64 1.41 1dbhA1 LEU 204 HG -0.05 0.14 -0.10 -0.04 1.64 1.59 1dbhA1 LEU 204 HD13 -0.11 -0.00 -0.14 -0.04 0.93 0.64 1dbhA1 LEU 204 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1dbhA1 VAL 205 H -0.12 0.41 -0.20 -0.55 8.24 7.78 1dbhA1 VAL 205 HA 0.03 -0.01 0.39 -0.75 4.13 3.79 1dbhA1 VAL 205 HB -0.01 0.10 0.13 -0.04 2.12 2.29 1dbhA1 VAL 205 HG13 0.13 -0.01 -0.12 -0.04 0.97 0.93 1dbhA1 VAL 205 HG23 -0.13 0.05 0.01 -0.04 0.95 0.83 1dbhA1 LYS 206 H -0.21 0.48 -0.15 -0.55 8.42 7.99 1dbhA1 LYS 206 HA -0.10 0.03 0.42 -0.75 4.32 3.91 1dbhA1 LYS 206 HB2 -0.16 0.03 0.14 -0.04 1.87 1.85 1dbhA1 LYS 206 HB3 -0.15 -0.04 0.05 -0.04 1.79 1.62 1dbhA1 LYS 206 HG2 -0.76 -0.07 0.06 -0.04 1.46 0.65 1dbhA1 LYS 206 HG3 -0.67 0.18 0.06 -0.04 1.46 1.00 1dbhA1 LYS 206 HD2 -0.32 0.00 -0.00 -0.04 1.69 1.33 1dbhA1 LYS 206 HD3 -0.95 -0.06 -0.05 -0.04 1.68 0.58 1dbhA1 LYS 206 HE2 -0.11 0.04 -0.00 -0.04 2.99 2.88 1dbhA1 LYS 206 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 1dbhA1 ALA 207 H -0.04 0.62 -0.08 -0.55 8.40 8.36 1dbhA1 ALA 207 HA -0.01 0.00 0.39 -0.75 4.34 3.97 1dbhA1 ALA 207 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1dbhA1 PHE 208 H 0.18 0.63 -0.19 -0.55 8.34 8.40 1dbhA1 PHE 208 HA 0.08 -0.03 0.26 -0.75 4.62 4.17 1dbhA1 PHE 208 HB2 0.04 0.02 0.08 -0.04 3.15 3.24 1dbhA1 PHE 208 HB3 0.04 0.13 0.16 -0.04 3.06 3.35 1dbhA1 PHE 208 HD2 0.15 0.05 0.01 -0.04 7.28 7.45 1dbhA1 PHE 208 HE2 0.26 0.00 -0.04 -0.04 7.38 7.56 1dbhA1 PHE 208 HZ 0.39 -0.02 -0.03 -0.04 7.32 7.62 1dbhA1 ALA 210 HA -0.03 -0.11 0.35 -0.75 4.34 3.80 1dbhA1 ALA 210 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1dbhA1 GLU 211 H -0.07 0.64 -0.88 -0.55 8.60 7.74 1dbhA1 GLU 211 HA -0.03 0.01 0.47 -0.75 4.29 4.00 1dbhA1 GLU 211 HB2 -0.10 0.07 0.15 -0.04 2.09 2.17 1dbhA1 GLU 211 HB3 -0.01 -0.08 0.04 -0.04 1.99 1.89 1dbhA1 GLU 211 HG2 -0.04 -0.07 -0.01 -0.04 2.34 2.18 1dbhA1 GLU 211 HG3 -0.01 0.67 0.02 -0.04 2.34 2.99 1dbhA1 ILE 212 H -0.32 0.80 0.32 -0.55 8.25 8.49 1dbhA1 ILE 212 HA 0.01 0.01 0.42 -0.75 4.18 3.88 1dbhA1 ILE 212 HB -0.62 0.07 0.13 -0.04 1.89 1.44 1dbhA1 ILE 212 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 1dbhA1 ILE 212 HG13 0.14 -0.03 0.08 -0.04 1.21 1.35 1dbhA1 ILE 212 HG23 -0.17 0.03 -0.16 -0.04 0.93 0.58 1dbhA1 ILE 212 HD13 0.22 -0.01 0.02 -0.04 0.88 1.06 1dbhA1 ARG 213 H -0.07 0.26 -0.43 -0.55 8.46 7.67 1dbhA1 ARG 213 HA -0.03 0.04 0.53 -0.75 4.34 4.12 1dbhA1 ARG 213 HB2 -0.03 0.19 0.10 -0.04 1.90 2.12 1dbhA1 ARG 213 HB3 -0.02 -0.01 -0.01 -0.04 1.80 1.72 1dbhA1 ARG 213 HG2 -0.02 -0.04 -0.00 -0.04 1.67 1.57 1dbhA1 ARG 213 HG3 -0.04 -0.04 -0.07 -0.04 1.67 1.47 1dbhA1 ARG 213 HD2 -0.02 0.12 0.02 -0.04 3.22 3.29 1dbhA1 ARG 213 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.16 1dbhA1 GLN 214 H -0.01 0.47 -0.09 -0.55 8.47 8.30 1dbhA1 GLN 214 HA 0.01 0.05 0.47 -0.75 4.36 4.14 1dbhA1 GLN 214 HB2 0.00 0.19 0.23 -0.04 2.15 2.52 1dbhA1 GLN 214 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1dbhA1 GLN 214 HG2 0.00 -0.01 0.05 -0.04 2.40 2.40 1dbhA1 GLN 214 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 1dbhA1 GLN 214 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1dbhA1 GLN 214 HE22 0.01 0.03 -0.03 -0.04 7.69 7.66 1dbhA1 TYR 215 H 0.10 0.62 -0.02 -0.55 8.29 8.44 1dbhA1 TYR 215 HA -0.06 0.04 0.39 -0.75 4.56 4.17 1dbhA1 TYR 215 HB2 -0.12 0.08 0.08 -0.04 3.06 3.06 1dbhA1 TYR 215 HB3 -0.22 0.03 0.17 -0.04 2.98 2.92 1dbhA1 TYR 215 HD2 -0.28 0.03 -0.04 -0.04 7.15 6.82 1dbhA1 TYR 215 HE2 -0.12 -0.03 -0.21 -0.04 6.85 6.45 1dbhA1 ILE 216 H -0.02 0.63 -0.22 -0.55 8.25 8.09 1dbhA1 ILE 216 HA -0.27 -0.03 0.42 -0.75 4.18 3.54 1dbhA1 ILE 216 HB -0.06 0.13 0.17 -0.04 1.89 2.10 1dbhA1 ILE 216 HG12 -0.19 -0.10 -0.00 -0.04 1.49 1.15 1dbhA1 ILE 216 HG13 -0.05 0.18 0.09 -0.04 1.21 1.39 1dbhA1 ILE 216 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1dbhA1 ILE 216 HD13 -0.08 -0.00 -0.16 -0.04 0.88 0.59 1dbhA1 ARG 217 H -0.03 0.43 -0.41 -0.55 8.46 7.90 1dbhA1 ARG 217 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 1dbhA1 ARG 217 HB2 -0.00 0.01 0.16 -0.04 1.90 2.03 1dbhA1 ARG 217 HB3 0.00 0.27 0.24 -0.04 1.80 2.27 1dbhA1 ARG 217 HG2 0.02 -0.02 -0.17 -0.04 1.67 1.46 1dbhA1 ARG 217 HG3 0.01 -0.07 0.07 -0.04 1.67 1.63 1dbhA1 ARG 217 HD2 0.01 -0.04 0.02 -0.04 3.22 3.17 1dbhA1 ARG 217 HD3 0.01 0.02 0.03 -0.04 3.22 3.25 1dbhA1 GLU 218 H -0.04 0.48 -0.13 -0.55 8.60 8.36 1dbhA1 GLU 218 HA 0.02 0.02 0.47 -0.75 4.29 4.06 1dbhA1 GLU 218 HB2 -0.02 0.12 0.20 -0.04 2.09 2.35 1dbhA1 GLU 218 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 1dbhA1 GLU 218 HG2 0.04 -0.03 0.04 -0.04 2.34 2.34 1dbhA1 GLU 218 HG3 0.03 0.18 0.04 -0.04 2.34 2.55 1dbhA1 LEU 219 H -0.22 0.61 -0.09 -0.55 8.37 8.12 1dbhA1 LEU 219 HA -0.11 0.02 0.43 -0.75 4.35 3.92 1dbhA1 LEU 219 HB2 -0.10 0.13 0.17 -0.04 1.64 1.80 1dbhA1 LEU 219 HB3 -0.09 -0.08 0.04 -0.04 1.64 1.46 1dbhA1 LEU 219 HG -0.96 0.26 -0.02 -0.04 1.64 0.87 1dbhA1 LEU 219 HD13 -0.58 -0.04 -0.13 -0.04 0.93 0.15 1dbhA1 LEU 219 HD23 -0.34 -0.02 -0.05 -0.04 0.89 0.44 1dbhA1 ASN 220 H -0.02 0.63 -0.16 -0.55 8.53 8.44 1dbhA1 ASN 220 HA -0.13 -0.06 0.42 -0.75 4.76 4.24 1dbhA1 ASN 220 HB2 -0.00 0.20 0.22 -0.04 2.88 3.25 1dbhA1 ASN 220 HB3 -0.02 -0.06 -0.00 -0.04 2.79 2.66 1dbhA1 ASN 220 HD21 0.11 -0.08 -0.05 -0.04 7.03 6.98 1dbhA1 ASN 220 HD22 0.03 0.02 -0.07 -0.04 7.74 7.68 1dbhA1 LEU 221 H 0.02 0.60 -0.14 -0.55 8.37 8.30 1dbhA1 LEU 221 HA 0.05 -0.01 0.42 -0.75 4.35 4.05 1dbhA1 LEU 221 HB2 0.08 0.12 0.15 -0.04 1.64 1.94 1dbhA1 LEU 221 HB3 0.12 0.14 0.19 -0.04 1.64 2.05 1dbhA1 LEU 221 HG 0.42 -0.08 -0.18 -0.04 1.64 1.75 1dbhA1 LEU 221 HD13 0.06 -0.00 0.00 -0.04 0.93 0.95 1dbhA1 LEU 221 HD23 0.18 0.02 -0.05 -0.04 0.89 1.00 1dbhA1 ILE 222 H 0.10 0.63 -0.13 -0.55 8.25 8.29 1dbhA1 ILE 222 HA 0.41 -0.02 0.40 -0.75 4.18 4.22 1dbhA1 ILE 222 HB 0.05 0.14 0.18 -0.04 1.89 2.22 1dbhA1 ILE 222 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.40 1dbhA1 ILE 222 HG13 0.06 0.17 0.07 -0.04 1.21 1.47 1dbhA1 ILE 222 HG23 0.21 -0.02 -0.17 -0.04 0.93 0.90 1dbhA1 ILE 222 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1dbhA1 ILE 223 H -0.01 0.61 -0.15 -0.55 8.25 8.15 1dbhA1 ILE 223 HA -0.12 0.00 0.54 -0.75 4.18 3.85 1dbhA1 ILE 223 HB -0.17 0.07 0.16 -0.04 1.89 1.91 1dbhA1 ILE 223 HG12 -0.11 -0.10 -0.09 -0.04 1.49 1.16 1dbhA1 ILE 223 HG13 -0.08 0.16 0.02 -0.04 1.21 1.26 1dbhA1 ILE 223 HG23 -0.16 -0.02 -0.16 -0.04 0.93 0.55 1dbhA1 ILE 223 HD13 -0.24 -0.01 -0.13 -0.04 0.88 0.46 1dbhA1 LYS 224 H -0.05 0.84 0.14 -0.55 8.42 8.80 1dbhA1 LYS 224 HA -0.07 0.03 0.54 -0.75 4.32 4.06 1dbhA1 LYS 224 HB2 -0.04 0.10 0.10 -0.04 1.87 1.98 1dbhA1 LYS 224 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.69 1dbhA1 LYS 224 HG2 -0.08 -0.06 0.00 -0.04 1.46 1.28 1dbhA1 LYS 224 HG3 -0.10 0.04 0.11 -0.04 1.46 1.46 1dbhA1 LYS 224 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.63 1dbhA1 LYS 224 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 1dbhA1 LYS 224 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 1dbhA1 LYS 224 HE3 -0.09 -0.01 0.01 -0.04 2.99 2.86 1dbhA1 VAL 225 H 0.01 0.47 -0.02 -0.55 8.24 8.15 1dbhA1 VAL 225 HA -0.12 0.15 0.84 -0.75 4.13 4.25 1dbhA1 VAL 225 HB -0.14 0.22 0.18 -0.04 2.12 2.33 1dbhA1 VAL 225 HG13 -0.42 -0.02 -0.14 -0.04 0.97 0.35 1dbhA1 VAL 225 HG23 -0.07 -0.02 -0.02 -0.04 0.95 0.79 1dbhA1 PHE 226 H 0.27 0.33 0.08 -0.55 8.34 8.47 1dbhA1 PHE 226 HA 0.55 0.14 0.72 -0.75 4.62 5.28 1dbhA1 PHE 226 HB2 0.27 0.11 0.19 -0.04 3.15 3.69 1dbhA1 PHE 226 HB3 0.39 -0.03 0.01 -0.04 3.06 3.39 1dbhA1 PHE 226 HD2 0.04 0.03 -0.10 -0.04 7.28 7.21 1dbhA1 PHE 226 HE2 -0.01 -0.06 -0.24 -0.04 7.38 7.03 1dbhA1 PHE 226 HZ 0.03 0.01 -0.13 -0.04 7.32 7.19 1dbhA1 ARG 227 H 0.07 0.53 0.10 -0.55 8.46 8.61 1dbhA1 ARG 227 HA -0.43 0.05 0.59 -0.75 4.34 3.80 1dbhA1 ARG 227 HB2 -1.35 0.02 0.08 -0.04 1.90 0.61 1dbhA1 ARG 227 HB3 -0.36 0.16 0.27 -0.04 1.80 1.83 1dbhA1 ARG 227 HG2 -0.37 -0.03 -0.19 -0.04 1.67 1.03 1dbhA1 ARG 227 HG3 -1.12 -0.05 0.02 -0.04 1.67 0.47 1dbhA1 ARG 227 HD2 -0.58 0.02 -0.04 -0.04 3.22 2.58 1dbhA1 ARG 227 HD3 -0.29 -0.00 -0.03 -0.04 3.22 2.86 1dbhA1 GLU 228 H -0.03 0.37 -0.17 -0.55 8.60 8.22 1dbhA1 GLU 228 HA -0.04 -0.08 0.33 -0.75 4.29 3.75 1dbhA1 GLU 228 HB2 -0.05 0.08 0.19 -0.04 2.09 2.26 1dbhA1 GLU 228 HB3 -0.05 0.21 0.04 -0.04 1.99 2.16 1dbhA1 GLU 228 HG2 -0.05 0.01 0.02 -0.04 2.34 2.29 1dbhA1 GLU 228 HG3 -0.03 -0.05 -0.13 -0.04 2.34 2.09 1dbhA1 PRO 229 HA 0.05 0.01 0.44 -0.51 4.44 4.43 1dbhA1 PRO 229 HB2 0.04 0.07 -0.06 -0.04 2.28 2.29 1dbhA1 PRO 229 HB3 -0.22 -0.02 0.04 -0.04 2.02 1.78 1dbhA1 PRO 229 HG2 -0.48 0.16 0.05 -0.04 2.03 1.71 1dbhA1 PRO 229 HG3 -0.24 -0.03 -0.00 -0.04 2.03 1.72 1dbhA1 PRO 229 HD2 0.28 0.36 -0.57 -0.04 3.68 3.71 1dbhA1 PRO 229 HD3 0.02 0.09 -0.34 -0.04 3.65 3.38 1dbhA1 PHE 230 H 0.38 0.44 -0.27 -0.55 8.34 8.34 1dbhA1 PHE 230 HA -0.03 0.06 0.53 -0.75 4.62 4.42 1dbhA1 PHE 230 HB2 -0.08 0.09 0.11 -0.04 3.15 3.24 1dbhA1 PHE 230 HB3 -0.32 -0.07 -0.05 -0.04 3.06 2.58 1dbhA1 PHE 230 HD2 -0.90 0.08 0.05 -0.04 7.28 6.47 1dbhA1 PHE 230 HE2 0.02 0.05 -0.04 -0.04 7.38 7.37 1dbhA1 PHE 230 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 1dbhA1 VAL 231 H 0.11 0.46 -0.07 -0.55 8.24 8.20 1dbhA1 VAL 231 HA 0.08 0.01 0.33 -0.75 4.13 3.79 1dbhA1 VAL 231 HB 0.01 0.15 0.11 -0.04 2.12 2.35 1dbhA1 VAL 231 HG13 0.01 -0.03 -0.12 -0.04 0.97 0.79 1dbhA1 VAL 231 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 1dbhA1 SER 232 H 0.08 0.56 -0.22 -0.55 8.46 8.34 1dbhA1 SER 232 HA 0.03 -0.02 0.39 -0.75 4.49 4.14 1dbhA1 SER 232 HB2 0.10 0.11 0.08 -0.04 3.95 4.20 1dbhA1 SER 232 HB3 0.06 -0.09 0.01 -0.04 3.93 3.87 1dbhA1 ASN 233 H 0.10 0.40 -0.48 -0.55 8.53 8.01 1dbhA1 ASN 233 HA -0.08 0.06 0.82 -0.75 4.76 4.80 1dbhA1 ASN 233 HB2 -0.53 0.11 0.09 -0.04 2.88 2.51 1dbhA1 ASN 233 HB3 -0.05 0.07 0.25 -0.04 2.79 3.02 1dbhA1 ASN 233 HD21 -0.67 -0.03 0.01 -0.04 7.03 6.30 1dbhA1 ASN 233 HD22 -2.81 0.09 0.02 -0.04 7.74 4.99 1dbhA1 SER 234 H 0.00 0.32 -0.11 -0.55 8.46 8.13 1dbhA1 SER 234 HA 0.06 0.27 0.38 -0.75 4.49 4.45 1dbhA1 SER 234 HB2 0.02 0.11 0.10 -0.04 3.95 4.13 1dbhA1 SER 234 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.87 1dbhA1 LYS 235 H -0.06 0.05 -0.22 -0.55 8.42 7.63 1dbhA1 LYS 235 HA -0.05 0.06 0.40 -0.75 4.32 3.97 1dbhA1 LYS 235 HB2 -0.11 -0.01 0.02 -0.04 1.87 1.73 1dbhA1 LYS 235 HB3 -0.08 0.01 -0.00 -0.04 1.79 1.68 1dbhA1 LYS 235 HG2 -0.04 0.00 -0.00 -0.04 1.46 1.38 1dbhA1 LYS 235 HG3 -0.05 -0.03 0.04 -0.04 1.46 1.39 1dbhA1 LYS 235 HD2 -0.05 0.02 0.00 -0.04 1.69 1.62 1dbhA1 LYS 235 HD3 -0.05 -0.00 -0.00 -0.04 1.68 1.59 1dbhA1 LYS 235 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1dbhA1 LYS 235 HE3 -0.03 0.01 0.01 -0.04 2.99 2.95 1dbhA1 LEU 236 H -0.18 0.13 -0.23 -0.55 8.37 7.54 1dbhA1 LEU 236 HA -0.31 0.10 0.64 -0.75 4.35 4.03 1dbhA1 LEU 236 HB2 -0.44 -0.03 0.11 -0.04 1.64 1.24 1dbhA1 LEU 236 HB3 -1.28 0.05 -0.10 -0.04 1.64 0.27 1dbhA1 LEU 236 HG -0.28 -0.08 -0.05 -0.04 1.64 1.18 1dbhA1 LEU 236 HD13 -0.29 0.01 -0.14 -0.04 0.93 0.47 1dbhA1 LEU 236 HD23 -0.35 0.05 0.01 -0.04 0.89 0.56 1dbhA1 PHE 237 H 0.06 0.59 0.00 -0.55 8.34 8.43 1dbhA1 PHE 237 HA 0.05 0.09 1.05 -0.75 4.62 5.06 1dbhA1 PHE 237 HB2 0.15 0.19 0.05 -0.04 3.15 3.49 1dbhA1 PHE 237 HB3 0.17 -0.12 -0.03 -0.04 3.06 3.03 1dbhA1 PHE 237 HD2 0.10 0.06 0.03 -0.04 7.28 7.42 1dbhA1 PHE 237 HE2 0.05 0.06 -0.03 -0.04 7.38 7.42 1dbhA1 PHE 237 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.26 1dbhA1 SER 238 H 0.13 0.06 0.11 -0.55 8.46 8.21 1dbhA1 SER 238 HA 0.07 0.25 0.53 -0.75 4.49 4.58 1dbhA1 SER 238 HB2 0.05 -0.10 0.19 -0.04 3.95 4.05 1dbhA1 SER 238 HB3 0.04 0.15 0.11 -0.04 3.93 4.19 1dbhA1 ALA 239 H 0.06 0.16 0.17 -0.55 8.40 8.25 1dbhA1 ALA 239 HA 0.07 0.17 0.42 -0.75 4.34 4.24 1dbhA1 ALA 239 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1dbhA1 ASN 240 H 0.05 0.08 -0.10 -0.55 8.53 8.01 1dbhA1 ASN 240 HA 0.05 0.08 0.37 -0.75 4.76 4.51 1dbhA1 ASN 240 HB2 0.04 -0.04 0.05 -0.04 2.88 2.90 1dbhA1 ASN 240 HB3 0.04 0.08 -0.10 -0.04 2.79 2.77 1dbhA1 ASN 240 HD21 0.02 0.02 -0.00 -0.04 7.03 7.03 1dbhA1 ASN 240 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 1dbhA1 ASP 241 H 0.10 0.03 -0.34 -0.55 8.40 7.65 1dbhA1 ASP 241 HA 0.09 0.07 0.34 -0.75 4.63 4.38 1dbhA1 ASP 241 HB2 0.29 0.13 0.05 -0.04 2.71 3.15 1dbhA1 ASP 241 HB3 0.35 0.11 -0.00 -0.04 2.70 3.11 1dbhA1 VAL 242 H 0.14 0.41 -0.31 -0.55 8.24 7.93 1dbhA1 VAL 242 HA 0.11 0.07 0.34 -0.75 4.13 3.89 1dbhA1 VAL 242 HB 0.09 0.09 0.11 -0.04 2.12 2.37 1dbhA1 VAL 242 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1dbhA1 VAL 242 HG23 0.13 0.06 -0.15 -0.04 0.95 0.95 1dbhA1 GLU 243 H 0.08 0.60 -0.06 -0.55 8.60 8.68 1dbhA1 GLU 243 HA 0.09 -0.01 0.37 -0.75 4.29 3.99 1dbhA1 GLU 243 HB2 0.05 0.02 0.07 -0.04 2.09 2.20 1dbhA1 GLU 243 HB3 0.05 0.08 0.20 -0.04 1.99 2.28 1dbhA1 GLU 243 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.24 1dbhA1 GLU 243 HG3 0.04 0.03 -0.19 -0.04 2.34 2.18 1dbhA1 ASN 244 H 0.05 0.80 -0.19 -0.55 8.53 8.64 1dbhA1 ASN 244 HA 0.04 -0.02 0.34 -0.75 4.76 4.36 1dbhA1 ASN 244 HB2 0.02 0.12 0.07 -0.04 2.88 3.05 1dbhA1 ASN 244 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1dbhA1 ASN 244 HD21 0.02 -0.10 -0.07 -0.04 7.03 6.84 1dbhA1 ASN 244 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 1dbhA1 ILE 245 H 0.01 0.36 -0.49 -0.55 8.25 7.58 1dbhA1 ILE 245 HA -0.09 0.18 0.94 -0.75 4.18 4.45 1dbhA1 ILE 245 HB -0.35 0.03 0.15 -0.04 1.89 1.68 1dbhA1 ILE 245 HG12 -0.07 -0.01 -0.06 -0.04 1.49 1.30 1dbhA1 ILE 245 HG13 -0.09 0.08 -0.14 -0.04 1.21 1.03 1dbhA1 ILE 245 HG23 -1.01 -0.02 -0.14 -0.04 0.93 -0.28 1dbhA1 ILE 245 HD13 -0.21 -0.03 -0.06 -0.04 0.88 0.54 1dbhA1 PHE 246 H 0.17 0.62 0.20 -0.55 8.34 8.77 1dbhA1 PHE 246 HA 0.01 0.26 0.90 -0.75 4.62 5.04 1dbhA1 PHE 246 HB2 -0.02 0.03 0.01 -0.04 3.15 3.13 1dbhA1 PHE 246 HB3 0.02 -0.12 0.08 -0.04 3.06 3.00 1dbhA1 PHE 246 HD2 -0.09 0.06 0.02 -0.04 7.28 7.23 1dbhA1 PHE 246 HE2 -0.51 -0.01 -0.07 -0.04 7.38 6.75 1dbhA1 PHE 246 HZ -0.24 0.12 -0.24 -0.04 7.32 6.92 1dbhA1 SER 247 H 0.08 0.54 0.04 -0.55 8.46 8.58 1dbhA1 SER 247 HA 0.05 0.10 0.37 -0.75 4.49 4.26 1dbhA1 SER 247 HB2 -0.18 0.15 -0.08 -0.04 3.95 3.80 1dbhA1 SER 247 HB3 -0.17 0.10 -0.14 -0.04 3.93 3.68 1dbhA1 ARG 248 H 0.23 0.16 0.14 -0.55 8.46 8.45 1dbhA1 ARG 248 HA 0.07 0.09 0.52 -0.75 4.34 4.26 1dbhA1 ARG 248 HB2 0.14 0.10 0.11 -0.04 1.90 2.20 1dbhA1 ARG 248 HB3 0.01 -0.12 0.21 -0.04 1.80 1.87 1dbhA1 ARG 248 HG2 0.09 0.02 0.02 -0.04 1.67 1.75 1dbhA1 ARG 248 HG3 0.06 0.03 0.10 -0.04 1.67 1.82 1dbhA1 ARG 248 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 1dbhA1 ARG 248 HD3 0.03 -0.04 0.05 -0.04 3.22 3.21 1dbhA1 ILE 249 H 0.22 0.66 -0.51 -0.55 8.25 8.07 1dbhA1 ILE 249 HA -0.12 0.00 0.23 -0.75 4.18 3.55 1dbhA1 ILE 249 HB 0.26 0.33 0.14 -0.04 1.89 2.58 1dbhA1 ILE 249 HG12 0.07 0.03 -0.05 -0.04 1.49 1.50 1dbhA1 ILE 249 HG13 -0.04 -0.09 -0.08 -0.04 1.21 0.96 1dbhA1 ILE 249 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.81 1dbhA1 ILE 249 HD13 -0.08 0.00 0.02 -0.04 0.88 0.78 1dbhA1 VAL 250 H 0.01 0.18 -0.25 -0.55 8.24 7.63 1dbhA1 VAL 250 HA -0.04 0.10 0.43 -0.75 4.13 3.87 1dbhA1 VAL 250 HB -0.01 -0.02 0.05 -0.04 2.12 2.10 1dbhA1 VAL 250 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.81 1dbhA1 VAL 250 HG23 -0.06 0.03 -0.01 -0.04 0.95 0.87 1dbhA1 ASP 251 H -0.02 0.20 -0.08 -0.55 8.40 7.95 1dbhA1 ASP 251 HA -0.03 0.04 0.41 -0.75 4.63 4.30 1dbhA1 ASP 251 HB2 -0.05 0.08 0.15 -0.04 2.71 2.85 1dbhA1 ASP 251 HB3 -0.05 0.01 0.05 -0.04 2.70 2.67 1dbhA1 ILE 252 H -0.13 0.53 -0.19 -0.55 8.25 7.91 1dbhA1 ILE 252 HA -0.26 0.00 0.38 -0.75 4.18 3.56 1dbhA1 ILE 252 HB -0.30 0.16 0.04 -0.04 1.89 1.75 1dbhA1 ILE 252 HG12 -0.89 -0.05 -0.09 -0.04 1.49 0.42 1dbhA1 ILE 252 HG13 -0.33 0.01 -0.09 -0.04 1.21 0.77 1dbhA1 ILE 252 HG23 -0.29 -0.00 -0.12 -0.04 0.93 0.48 1dbhA1 ILE 252 HD13 -0.71 0.01 -0.17 -0.04 0.88 -0.03 1dbhA1 HIS 253 H -0.02 0.45 -0.25 -0.55 8.41 8.04 1dbhA1 HIS 253 HA -0.17 0.03 0.47 -0.75 4.63 4.20 1dbhA1 HIS 253 HB2 -0.15 0.04 0.09 -0.04 3.26 3.20 1dbhA1 HIS 253 HB3 -0.10 0.14 0.19 -0.04 3.20 3.38 1dbhA1 HIS 253 HD2 -0.14 0.03 -0.01 -0.04 6.97 6.80 1dbhA1 HIS 253 HE1 -0.06 -0.01 -0.06 -0.04 7.75 7.58 1dbhA1 GLU 254 H 0.01 0.50 -0.10 -0.55 8.60 8.46 1dbhA1 GLU 254 HA -0.10 0.01 0.45 -0.75 4.29 3.90 1dbhA1 GLU 254 HB2 -0.02 0.11 0.23 -0.04 2.09 2.37 1dbhA1 GLU 254 HB3 -0.04 -0.03 0.00 -0.04 1.99 1.88 1dbhA1 GLU 254 HG2 0.03 -0.03 0.04 -0.04 2.34 2.35 1dbhA1 GLU 254 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 1dbhA1 LEU 255 H -0.10 0.63 -0.06 -0.55 8.37 8.29 1dbhA1 LEU 255 HA -0.12 -0.00 0.40 -0.75 4.35 3.88 1dbhA1 LEU 255 HB2 -0.13 0.10 0.14 -0.04 1.64 1.71 1dbhA1 LEU 255 HB3 -0.07 0.09 0.10 -0.04 1.64 1.71 1dbhA1 LEU 255 HG -0.26 0.05 0.01 -0.04 1.64 1.39 1dbhA1 LEU 255 HD13 -0.31 -0.03 -0.08 -0.04 0.93 0.47 1dbhA1 LEU 255 HD23 -0.33 -0.04 -0.09 -0.04 0.89 0.39 1dbhA1 SER 256 H -0.08 0.57 -0.20 -0.55 8.46 8.21 1dbhA1 SER 256 HA 0.10 -0.02 0.43 -0.75 4.49 4.25 1dbhA1 SER 256 HB2 -0.16 0.11 0.17 -0.04 3.95 4.02 1dbhA1 SER 256 HB3 0.03 -0.04 0.03 -0.04 3.93 3.91 1dbhA1 VAL 257 H -0.25 0.59 -0.08 -0.55 8.24 7.95 1dbhA1 VAL 257 HA -0.14 0.03 0.46 -0.75 4.13 3.72 1dbhA1 VAL 257 HB -0.23 0.09 0.15 -0.04 2.12 2.10 1dbhA1 VAL 257 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 1dbhA1 VAL 257 HG23 -0.40 0.02 0.05 -0.04 0.95 0.58 1dbhA1 LYS 258 H -0.15 0.52 -0.23 -0.55 8.42 8.00 1dbhA1 LYS 258 HA -0.26 -0.01 0.45 -0.75 4.32 3.76 1dbhA1 LYS 258 HB2 -0.15 0.24 0.23 -0.04 1.87 2.15 1dbhA1 LYS 258 HB3 -0.23 -0.02 0.02 -0.04 1.79 1.53 1dbhA1 LYS 258 HG2 -0.25 -0.06 0.06 -0.04 1.46 1.17 1dbhA1 LYS 258 HG3 -0.12 0.01 0.03 -0.04 1.46 1.34 1dbhA1 LYS 258 HD2 -0.08 0.02 0.00 -0.04 1.69 1.59 1dbhA1 LYS 258 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1dbhA1 LYS 258 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 1dbhA1 LYS 258 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1dbhA1 LEU 259 H -0.12 0.66 -0.04 -0.55 8.37 8.32 1dbhA1 LEU 259 HA -0.13 -0.02 0.36 -0.75 4.35 3.80 1dbhA1 LEU 259 HB2 0.00 0.17 0.15 -0.04 1.64 1.93 1dbhA1 LEU 259 HB3 0.08 0.05 0.06 -0.04 1.64 1.79 1dbhA1 LEU 259 HG -0.06 -0.02 -0.01 -0.04 1.64 1.51 1dbhA1 LEU 259 HD13 0.17 -0.00 -0.05 -0.04 0.93 1.00 1dbhA1 LEU 259 HD23 -0.45 -0.02 -0.07 -0.04 0.89 0.30 1dbhA1 LEU 260 H -0.04 0.65 -0.10 -0.55 8.37 8.34 1dbhA1 LEU 260 HA 0.04 -0.00 0.33 -0.75 4.35 3.97 1dbhA1 LEU 260 HB2 -0.02 0.14 0.10 -0.04 1.64 1.82 1dbhA1 LEU 260 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 1dbhA1 LEU 260 HG -0.03 -0.03 -0.10 -0.04 1.64 1.44 1dbhA1 LEU 260 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 1dbhA1 LEU 260 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 1dbhA1 GLY 261 H -0.09 0.57 -0.24 -0.55 8.43 8.12 1dbhA1 GLY 261 HA2 -0.00 -0.00 0.39 -0.51 4.01 3.88 1dbhA1 GLY 261 HA3 -0.06 0.08 0.32 -0.51 4.01 3.85 1dbhA1 HIS 262 H -0.11 0.58 -0.08 -0.55 8.41 8.26 1dbhA1 HIS 262 HA 0.00 -0.00 0.47 -0.75 4.63 4.34 1dbhA1 HIS 262 HB2 -0.04 0.14 0.19 -0.04 3.26 3.51 1dbhA1 HIS 262 HB3 -0.02 -0.11 0.04 -0.04 3.20 3.07 1dbhA1 HIS 262 HD2 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1dbhA1 HIS 262 HE1 -0.02 -0.03 -0.03 -0.04 7.75 7.63 1dbhA1 ILE 263 H 0.07 0.59 -0.09 -0.55 8.25 8.27 1dbhA1 ILE 263 HA 0.09 -0.08 0.35 -0.75 4.18 3.79 1dbhA1 ILE 263 HB 0.09 0.15 0.12 -0.04 1.89 2.20 1dbhA1 ILE 263 HG12 0.02 -0.14 0.03 -0.04 1.49 1.36 1dbhA1 ILE 263 HG13 -0.02 0.19 0.09 -0.04 1.21 1.43 1dbhA1 ILE 263 HG23 0.15 -0.01 -0.10 -0.04 0.93 0.93 1dbhA1 ILE 263 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 1dbhA1 GLU 264 H 0.06 0.54 -0.31 -0.55 8.60 8.34 1dbhA1 GLU 264 HA 0.07 0.02 0.42 -0.75 4.29 4.04 1dbhA1 GLU 264 HB2 0.04 0.10 0.16 -0.04 2.09 2.35 1dbhA1 GLU 264 HB3 0.04 -0.07 0.00 -0.04 1.99 1.92 1dbhA1 GLU 264 HG2 0.04 -0.05 -0.01 -0.04 2.34 2.27 1dbhA1 GLU 264 HG3 0.03 0.42 0.05 -0.04 2.34 2.79 1dbhA1 ASP 265 H 0.07 0.51 -0.04 -0.55 8.40 8.39 1dbhA1 ASP 265 HA 0.04 0.00 0.41 -0.75 4.63 4.33 1dbhA1 ASP 265 HB2 0.05 0.03 0.15 -0.04 2.71 2.90 1dbhA1 ASP 265 HB3 0.04 -0.06 0.03 -0.04 2.70 2.67 1dbhA1 THR 266 H 0.07 0.58 -0.10 -0.55 8.28 8.28 1dbhA1 THR 266 HA 0.05 -0.04 0.34 -0.75 4.39 3.98 1dbhA1 THR 266 HB 0.09 0.12 0.10 -0.04 4.32 4.59 1dbhA1 THR 266 HG23 0.09 -0.03 -0.17 -0.04 1.22 1.07 1dbhA1 VAL 267 H 0.09 0.48 -0.19 -0.55 8.24 8.07 1dbhA1 VAL 267 HA 0.12 -0.11 0.37 -0.75 4.13 3.76 1dbhA1 VAL 267 HB 0.10 0.12 0.15 -0.04 2.12 2.45 1dbhA1 VAL 267 HG13 0.16 -0.02 -0.14 -0.04 0.97 0.92 1dbhA1 VAL 267 HG23 0.16 0.03 0.04 -0.04 0.95 1.14 1dbhA1 GLU 268 H 0.06 0.45 -0.14 -0.55 8.60 8.43 1dbhA1 GLU 268 HA 0.05 -0.02 0.25 -0.75 4.29 3.82 1dbhA1 GLU 268 HB2 0.04 0.13 0.18 -0.04 2.09 2.40 1dbhA1 GLU 268 HB3 0.03 -0.10 0.13 -0.04 1.99 2.01 1dbhA1 GLU 268 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 1dbhA1 GLU 268 HG3 0.04 0.07 0.03 -0.04 2.34 2.44 1dbhA1 THR 270 HA 0.01 -0.26 0.36 -0.75 4.39 3.75 1dbhA1 THR 270 HB 0.03 0.19 0.15 -0.04 4.32 4.65 1dbhA1 THR 270 HG23 -0.01 -0.04 -0.22 -0.04 1.22 0.91 1dbhA1 ASP 271 H -0.01 -0.03 0.17 -0.55 8.40 7.98 1dbhA1 ASP 271 HA -0.01 0.23 0.69 -0.75 4.63 4.79 1dbhA1 ASP 271 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.83 1dbhA1 ASP 271 HB3 -0.01 -0.18 0.11 -0.04 2.70 2.58 1dbhA1 GLU 272 H -0.02 0.14 0.18 -0.55 8.60 8.35 1dbhA1 GLU 272 HA -0.04 0.19 0.36 -0.75 4.29 4.05 1dbhA1 GLU 272 HB2 -0.02 -0.04 0.04 -0.04 2.09 2.03 1dbhA1 GLU 272 HB3 -0.03 0.03 0.12 -0.04 1.99 2.08 1dbhA1 GLU 272 HG2 -0.02 0.08 0.07 -0.04 2.34 2.43 1dbhA1 GLU 272 HG3 -0.01 -0.04 0.15 -0.04 2.34 2.40 1dbhA1 GLY 273 H -0.03 -0.06 -0.64 -0.55 8.43 7.16 1dbhA1 GLY 273 HA2 -0.04 0.06 0.38 -0.51 4.01 3.91 1dbhA1 GLY 273 HA3 -0.03 -0.06 0.23 -0.51 4.01 3.65 1dbhA1 SER 274 H -0.05 0.46 -0.25 -0.55 8.46 8.07 1dbhA1 SER 274 HA -0.10 0.15 0.87 -0.75 4.49 4.65 1dbhA1 SER 274 HB2 -0.06 0.12 -0.00 -0.04 3.95 3.97 1dbhA1 SER 274 HB3 -0.12 0.05 0.01 -0.04 3.93 3.83 1dbhA1 PRO 275 HA -0.11 0.11 0.45 -0.51 4.44 4.38 1dbhA1 PRO 275 HB2 -0.22 -0.02 0.05 -0.04 2.28 2.06 1dbhA1 PRO 275 HB3 -0.15 0.05 0.14 -0.04 2.02 2.01 1dbhA1 PRO 275 HG2 -0.82 -0.01 0.03 -0.04 2.03 1.18 1dbhA1 PRO 275 HG3 -0.36 0.08 -0.00 -0.04 2.03 1.71 1dbhA1 PRO 275 HD2 -0.22 0.03 0.26 -0.04 3.68 3.71 1dbhA1 PRO 275 HD3 -0.16 0.18 0.20 -0.04 3.65 3.84 1dbhA1 HIS 276 H -0.30 0.23 -0.26 -0.55 8.41 7.54 1dbhA1 HIS 276 HA -0.16 0.16 0.32 -0.75 4.63 4.19 1dbhA1 HIS 276 HB2 0.17 0.02 0.07 -0.04 3.26 3.48 1dbhA1 HIS 276 HB3 -0.01 0.12 0.04 -0.04 3.20 3.31 1dbhA1 HIS 276 HD2 -0.10 0.08 -0.07 -0.04 6.97 6.83 1dbhA1 HIS 276 HE1 -0.79 -0.12 0.00 -0.04 7.75 6.80 1dbhA1 PRO 277 HA 0.11 0.08 0.47 -0.51 4.44 4.59 1dbhA1 PRO 277 HB2 0.21 -0.02 -0.13 -0.04 2.28 2.29 1dbhA1 PRO 277 HB3 0.15 0.24 0.06 -0.04 2.02 2.43 1dbhA1 PRO 277 HG2 0.41 -0.09 0.05 -0.04 2.03 2.37 1dbhA1 PRO 277 HG3 0.46 0.11 0.04 -0.04 2.03 2.60 1dbhA1 PRO 277 HD2 0.15 0.01 0.19 -0.04 3.68 4.00 1dbhA1 PRO 277 HD3 -0.02 0.26 0.10 -0.04 3.65 3.95 1dbhA1 LEU 278 H 0.11 0.23 0.14 -0.55 8.37 8.30 1dbhA1 LEU 278 HA 0.20 0.08 0.76 -0.75 4.35 4.64 1dbhA1 LEU 278 HB2 0.06 0.05 0.24 -0.04 1.64 1.96 1dbhA1 LEU 278 HB3 0.07 -0.15 0.10 -0.04 1.64 1.61 1dbhA1 LEU 278 HG 0.00 0.15 0.10 -0.04 1.64 1.84 1dbhA1 LEU 278 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 1dbhA1 LEU 278 HD23 -0.08 -0.00 -0.07 -0.04 0.89 0.70 1dbhA1 VAL 279 H 0.37 0.30 0.07 -0.55 8.24 8.43 1dbhA1 VAL 279 HA 0.16 0.21 0.73 -0.75 4.13 4.47 1dbhA1 VAL 279 HB 0.21 -0.00 0.09 -0.04 2.12 2.37 1dbhA1 VAL 279 HG13 0.21 0.06 -0.15 -0.04 0.97 1.05 1dbhA1 VAL 279 HG23 0.21 0.02 -0.13 -0.04 0.95 1.00 1dbhA1 GLY 280 H 0.21 0.09 -0.13 -0.55 8.43 8.06 1dbhA1 GLY 280 HA2 0.16 0.12 0.33 -0.51 4.01 4.10 1dbhA1 GLY 280 HA3 0.12 0.12 0.31 -0.51 4.01 4.06 1dbhA1 SER 281 H 0.10 0.16 -0.27 -0.55 8.46 7.90 1dbhA1 SER 281 HA 0.07 0.03 0.37 -0.75 4.49 4.21 1dbhA1 SER 281 HB2 0.02 0.04 -0.01 -0.04 3.95 3.97 1dbhA1 SER 281 HB3 0.04 -0.01 0.04 -0.04 3.93 3.96 1dbhA1 CYS 282 H 0.08 0.16 -0.31 -0.55 8.50 7.89 1dbhA1 CYS 282 HA 0.01 0.04 0.37 -0.75 4.58 4.25 1dbhA1 CYS 282 HB2 -0.05 0.18 0.13 -0.04 2.97 3.18 1dbhA1 CYS 282 HB3 -0.12 0.03 -0.01 -0.04 2.97 2.83 1dbhA1 PHE 283 H 0.22 0.36 -0.22 -0.55 8.34 8.15 1dbhA1 PHE 283 HA 0.07 0.08 0.52 -0.75 4.62 4.54 1dbhA1 PHE 283 HB2 -0.07 0.10 0.12 -0.04 3.15 3.25 1dbhA1 PHE 283 HB3 -0.12 -0.03 -0.04 -0.04 3.06 2.83 1dbhA1 PHE 283 HD2 -0.22 0.06 -0.03 -0.04 7.28 7.05 1dbhA1 PHE 283 HE2 -0.54 0.00 -0.06 -0.04 7.38 6.74 1dbhA1 PHE 283 HZ -1.00 0.04 -0.05 -0.04 7.32 6.27 1dbhA1 GLU 284 H 0.16 0.56 0.02 -0.55 8.60 8.79 1dbhA1 GLU 284 HA 0.09 0.00 0.37 -0.75 4.29 4.00 1dbhA1 GLU 284 HB2 0.07 0.07 0.06 -0.04 2.09 2.25 1dbhA1 GLU 284 HB3 0.06 -0.01 0.09 -0.04 1.99 2.09 1dbhA1 GLU 284 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.31 1dbhA1 GLU 284 HG3 0.04 -0.05 0.02 -0.04 2.34 2.31 1dbhA1 ASP 285 H 0.07 0.72 -0.12 -0.55 8.40 8.53 1dbhA1 ASP 285 HA 0.05 0.00 0.34 -0.75 4.63 4.27 1dbhA1 ASP 285 HB2 0.05 0.11 0.08 -0.04 2.71 2.91 1dbhA1 ASP 285 HB3 0.03 -0.03 -0.02 -0.04 2.70 2.65 1dbhA1 LEU 286 H 0.13 0.35 -0.30 -0.55 8.37 8.00 1dbhA1 LEU 286 HA 0.10 0.06 0.50 -0.75 4.35 4.25 1dbhA1 LEU 286 HB2 0.31 0.13 0.17 -0.04 1.64 2.21 1dbhA1 LEU 286 HB3 0.11 -0.09 -0.02 -0.04 1.64 1.60 1dbhA1 LEU 286 HG 0.10 0.07 0.05 -0.04 1.64 1.82 1dbhA1 LEU 286 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.83 1dbhA1 LEU 286 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1dbhA1 ALA 287 H 0.24 0.70 0.04 -0.55 8.40 8.83 1dbhA1 ALA 287 HA 0.34 -0.10 0.39 -0.75 4.34 4.23 1dbhA1 ALA 287 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 1dbhA1 GLU 288 H 0.11 0.57 -0.29 -0.55 8.60 8.45 1dbhA1 GLU 288 HA 0.06 0.04 0.47 -0.75 4.29 4.10 1dbhA1 GLU 288 HB2 0.05 -0.00 0.09 -0.04 2.09 2.19 1dbhA1 GLU 288 HB3 0.06 0.14 0.10 -0.04 1.99 2.25 1dbhA1 GLU 288 HG2 0.04 0.00 -0.08 -0.04 2.34 2.26 1dbhA1 GLU 288 HG3 0.04 -0.04 0.09 -0.04 2.34 2.38 1dbhA1 GLU 289 H 0.09 0.33 -0.37 -0.55 8.60 8.10 1dbhA1 GLU 289 HA 0.05 0.13 0.70 -0.75 4.29 4.41 1dbhA1 GLU 289 HB2 0.06 0.02 0.14 -0.04 2.09 2.26 1dbhA1 GLU 289 HB3 0.04 -0.05 0.17 -0.04 1.99 2.11 1dbhA1 GLU 289 HG2 0.05 0.28 0.09 -0.04 2.34 2.72 1dbhA1 GLU 289 HG3 0.04 -0.06 0.04 -0.04 2.34 2.32 1dbhA1 LEU 290 H 0.11 0.44 -0.60 -0.55 8.37 7.77 1dbhA1 LEU 290 HA 0.15 0.07 0.37 -0.75 4.35 4.18 1dbhA1 LEU 290 HB2 0.07 0.15 -0.06 -0.04 1.64 1.76 1dbhA1 LEU 290 HB3 0.09 -0.12 0.23 -0.04 1.64 1.79 1dbhA1 LEU 290 HG 0.06 0.10 -0.16 -0.04 1.64 1.60 1dbhA1 LEU 290 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.91 1dbhA1 LEU 290 HD23 0.08 0.02 0.11 -0.04 0.89 1.05 1dbhA1 ALA 291 H 0.14 0.50 -0.24 -0.55 8.40 8.26 1dbhA1 ALA 291 HA 0.00 0.12 0.42 -0.75 4.34 4.13 1dbhA1 ALA 291 HB3 -0.10 -0.01 0.04 -0.04 1.41 1.30 1dbhA1 PHE 292 H 0.41 0.11 -0.34 -0.55 8.34 7.96 1dbhA1 PHE 292 HA 0.30 0.19 0.76 -0.75 4.62 5.12 1dbhA1 PHE 292 HB2 0.20 0.03 0.00 -0.04 3.15 3.34 1dbhA1 PHE 292 HB3 0.29 -0.00 0.10 -0.04 3.06 3.42 1dbhA1 PHE 292 HD2 0.24 -0.01 -0.09 -0.04 7.28 7.39 1dbhA1 PHE 292 HE2 0.19 -0.01 -0.09 -0.04 7.38 7.43 1dbhA1 PHE 292 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 1dbhA1 ASP 293 H 0.18 0.42 -0.30 -0.55 8.40 8.16 1dbhA1 ASP 293 HA 0.19 -0.00 0.43 -0.75 4.63 4.49 1dbhA1 ASP 293 HB2 0.10 0.24 0.16 -0.04 2.71 3.16 1dbhA1 ASP 293 HB3 0.09 -0.07 -0.00 -0.04 2.70 2.68 1dbhA1 PRO 294 HA 0.06 0.00 0.41 -0.51 4.44 4.40 1dbhA1 PRO 294 HB2 -0.12 0.07 -0.05 -0.04 2.28 2.13 1dbhA1 PRO 294 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.97 1dbhA1 PRO 294 HG2 -0.03 0.10 0.02 -0.04 2.03 2.09 1dbhA1 PRO 294 HG3 0.01 0.00 0.04 -0.04 2.03 2.05 1dbhA1 PRO 294 HD2 0.06 0.26 -0.24 -0.04 3.68 3.71 1dbhA1 PRO 294 HD3 0.07 0.14 -0.03 -0.04 3.65 3.79 1dbhA1 TYR 295 H 0.27 0.45 -0.44 -0.55 8.29 8.01 1dbhA1 TYR 295 HA 0.11 0.01 0.40 -0.75 4.56 4.33 1dbhA1 TYR 295 HB2 0.20 0.23 0.12 -0.04 3.06 3.56 1dbhA1 TYR 295 HB3 0.11 0.02 -0.06 -0.04 2.98 3.01 1dbhA1 TYR 295 HD2 0.14 0.02 0.01 -0.04 7.15 7.29 1dbhA1 TYR 295 HE2 0.16 -0.00 0.02 -0.04 6.85 6.99 1dbhA1 GLU 296 H 0.23 0.39 -0.07 -0.55 8.60 8.62 1dbhA1 GLU 296 HA 0.15 0.12 0.47 -0.75 4.29 4.28 1dbhA1 GLU 296 HB2 0.16 -0.01 0.18 -0.04 2.09 2.38 1dbhA1 GLU 296 HB3 0.11 0.01 0.12 -0.04 1.99 2.19 1dbhA1 GLU 296 HG2 0.07 -0.03 -0.02 -0.04 2.34 2.32 1dbhA1 GLU 296 HG3 0.10 0.08 0.12 -0.04 2.34 2.59 1dbhA1 SER 297 H 0.12 0.34 -0.09 -0.55 8.46 8.28 1dbhA1 SER 297 HA 0.05 0.05 0.39 -0.75 4.49 4.22 1dbhA1 SER 297 HB2 0.08 0.08 0.14 -0.04 3.95 4.21 1dbhA1 SER 297 HB3 0.05 -0.03 0.03 -0.04 3.93 3.94 1dbhA1 TYR 298 H 0.19 0.62 -0.13 -0.55 8.29 8.42 1dbhA1 TYR 298 HA -0.02 -0.08 0.41 -0.75 4.56 4.11 1dbhA1 TYR 298 HB2 -0.05 0.00 0.10 -0.04 3.06 3.07 1dbhA1 TYR 298 HB3 0.02 0.11 0.13 -0.04 2.98 3.21 1dbhA1 TYR 298 HD2 -0.02 -0.15 -0.15 -0.04 7.15 6.79 1dbhA1 TYR 298 HE2 -0.05 0.19 -0.01 -0.04 6.85 6.95 1dbhA1 ALA 299 H 0.21 0.70 -0.10 -0.55 8.40 8.66 1dbhA1 ALA 299 HA -0.00 0.01 0.35 -0.75 4.34 3.95 1dbhA1 ALA 299 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1dbhA1 ARG 300 H 0.02 0.52 -0.32 -0.55 8.46 8.13 1dbhA1 ARG 300 HA -0.02 0.00 0.38 -0.75 4.34 3.95 1dbhA1 ARG 300 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 1dbhA1 ARG 300 HB3 0.01 0.11 0.18 -0.04 1.80 2.05 1dbhA1 ARG 300 HG2 -0.00 -0.01 -0.17 -0.04 1.67 1.45 1dbhA1 ARG 300 HG3 0.00 -0.03 0.04 -0.04 1.67 1.64 1dbhA1 ARG 300 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1dbhA1 ARG 300 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1dbhA1 ASP 301 H -0.09 0.52 -0.08 -0.55 8.40 8.19 1dbhA1 ASP 301 HA -0.04 -0.01 0.50 -0.75 4.63 4.33 1dbhA1 ASP 301 HB2 -0.22 0.04 0.16 -0.04 2.71 2.65 1dbhA1 ASP 301 HB3 -0.06 0.03 -0.00 -0.04 2.70 2.63 1dbhA1 ILE 302 H -0.41 0.65 0.02 -0.55 8.25 7.95 1dbhA1 ILE 302 HA -1.06 0.10 0.44 -0.75 4.18 2.91 1dbhA1 ILE 302 HB -0.50 -0.02 0.03 -0.04 1.89 1.36 1dbhA1 ILE 302 HG12 -1.14 0.07 0.05 -0.04 1.49 0.43 1dbhA1 ILE 302 HG13 -1.34 0.03 -0.02 -0.04 1.21 -0.16 1dbhA1 ILE 302 HG23 -0.76 0.03 -0.10 -0.04 0.93 0.05 1dbhA1 ILE 302 HD13 -0.61 -0.02 -0.14 -0.04 0.88 0.06 1dbhA1 LEU 303 H -0.21 0.59 -0.15 -0.55 8.37 8.05 1dbhA1 LEU 303 HA -0.18 0.15 0.80 -0.75 4.35 4.37 1dbhA1 LEU 303 HB2 -0.09 0.18 0.05 -0.04 1.64 1.73 1dbhA1 LEU 303 HB3 -0.08 -0.09 0.11 -0.04 1.64 1.54 1dbhA1 LEU 303 HG -0.18 -0.03 -0.10 -0.04 1.64 1.29 1dbhA1 LEU 303 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.69 1dbhA1 LEU 303 HD23 -0.17 0.01 -0.04 -0.04 0.89 0.65 1dbhA1 ARG 304 H -0.07 0.27 -0.46 -0.55 8.46 7.65 1dbhA1 ARG 304 HA -0.00 0.04 0.48 -0.75 4.34 4.10 1dbhA1 ARG 304 HB2 0.01 0.32 0.20 -0.04 1.90 2.40 1dbhA1 ARG 304 HB3 0.08 -0.10 0.03 -0.04 1.80 1.76 1dbhA1 ARG 304 HG2 0.03 -0.21 0.06 -0.04 1.67 1.51 1dbhA1 ARG 304 HG3 0.01 0.02 0.12 -0.04 1.67 1.79 1dbhA1 ARG 304 HD2 0.03 -0.10 0.00 -0.04 3.22 3.11 1dbhA1 ARG 304 HD3 0.02 -0.03 0.03 -0.04 3.22 3.19 1dbhA1 PRO 305 HA 0.03 0.09 0.44 -0.51 4.44 4.50 1dbhA1 PRO 305 HB2 0.02 -0.02 0.11 -0.04 2.28 2.35 1dbhA1 PRO 305 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 1dbhA1 PRO 305 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 1dbhA1 PRO 305 HG3 0.01 0.06 0.16 -0.04 2.03 2.22 1dbhA1 PRO 305 HD2 0.02 0.04 0.23 -0.04 3.68 3.92 1dbhA1 PRO 305 HD3 0.01 0.20 0.31 -0.04 3.65 4.12 1dbhA1 GLY 306 H 0.05 0.13 -0.21 -0.55 8.43 7.85 1dbhA1 GLY 306 HA2 0.05 0.11 0.65 -0.51 4.01 4.30 1dbhA1 GLY 306 HA3 0.03 0.00 0.32 -0.51 4.01 3.85 1dbhA1 PHE 307 H 0.18 0.55 -0.44 -0.55 8.34 8.08 1dbhA1 PHE 307 HA -0.01 0.04 0.30 -0.75 4.62 4.20 1dbhA1 PHE 307 HB2 -0.07 0.13 0.09 -0.04 3.15 3.26 1dbhA1 PHE 307 HB3 -0.05 -0.06 0.13 -0.04 3.06 3.04 1dbhA1 PHE 307 HD2 -0.12 -0.02 -0.01 -0.04 7.28 7.10 1dbhA1 PHE 307 HE2 -0.36 0.02 0.01 -0.04 7.38 7.01 1dbhA1 PHE 307 HZ -0.44 0.09 0.08 -0.04 7.32 7.01 1dbhA1 HIS 308 H 0.27 0.20 -0.03 -0.55 8.41 8.30 1dbhA1 HIS 308 HA -0.06 0.14 0.43 -0.75 4.63 4.39 1dbhA1 HIS 308 HB2 0.10 0.09 0.12 -0.04 3.26 3.53 1dbhA1 HIS 308 HB3 0.05 -0.07 0.06 -0.04 3.20 3.20 1dbhA1 HIS 308 HD2 0.11 0.04 0.07 -0.04 6.97 7.14 1dbhA1 HIS 308 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.74 1dbhA1 ASP 309 H 0.05 0.14 -0.18 -0.55 8.40 7.86 1dbhA1 ASP 309 HA -0.10 0.02 0.41 -0.75 4.63 4.20 1dbhA1 ASP 309 HB2 -0.01 0.10 0.12 -0.04 2.71 2.89 1dbhA1 ASP 309 HB3 -0.03 -0.01 -0.01 -0.04 2.70 2.61 1dbhA1 ARG 310 H -0.07 0.53 -0.12 -0.55 8.46 8.24 1dbhA1 ARG 310 HA -0.07 -0.05 0.41 -0.75 4.34 3.88 1dbhA1 ARG 310 HB2 -0.10 0.21 0.14 -0.04 1.90 2.12 1dbhA1 ARG 310 HB3 -0.13 0.08 -0.07 -0.04 1.80 1.64 1dbhA1 ARG 310 HG2 -0.04 -0.08 0.04 -0.04 1.67 1.55 1dbhA1 ARG 310 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 1dbhA1 ARG 310 HD2 -0.03 0.06 -0.02 -0.04 3.22 3.18 1dbhA1 ARG 310 HD3 -0.03 -0.03 0.03 -0.04 3.22 3.14 1dbhA1 PHE 311 H -0.17 0.45 -0.25 -0.55 8.34 7.81 1dbhA1 PHE 311 HA -0.32 0.03 0.44 -0.75 4.62 4.02 1dbhA1 PHE 311 HB2 -0.81 0.10 0.12 -0.04 3.15 2.53 1dbhA1 PHE 311 HB3 -0.32 0.13 0.30 -0.04 3.06 3.12 1dbhA1 PHE 311 HD2 -0.22 -0.02 0.02 -0.04 7.28 7.02 1dbhA1 PHE 311 HE2 -0.18 0.07 0.01 -0.04 7.38 7.24 1dbhA1 PHE 311 HZ -0.11 0.25 -0.03 -0.04 7.32 7.39 1dbhA1 LEU 312 H -0.21 0.67 0.04 -0.55 8.37 8.32 1dbhA1 LEU 312 HA -0.41 0.03 0.42 -0.75 4.35 3.64 1dbhA1 LEU 312 HB2 -0.20 0.09 0.18 -0.04 1.64 1.67 1dbhA1 LEU 312 HB3 -0.19 -0.09 0.03 -0.04 1.64 1.35 1dbhA1 LEU 312 HG -0.55 0.22 0.08 -0.04 1.64 1.35 1dbhA1 LEU 312 HD13 -0.28 -0.03 -0.03 -0.04 0.93 0.55 1dbhA1 LEU 312 HD23 -0.27 0.00 0.01 -0.04 0.89 0.59 1dbhA1 SER 313 H -0.13 0.57 -0.11 -0.55 8.46 8.24 1dbhA1 SER 313 HA -0.07 -0.03 0.36 -0.75 4.49 3.99 1dbhA1 SER 313 HB2 -0.06 0.18 0.09 -0.04 3.95 4.11 1dbhA1 SER 313 HB3 -0.04 -0.07 0.04 -0.04 3.93 3.81 1dbhA1 GLN 314 H -0.12 0.45 -0.47 -0.55 8.47 7.79 1dbhA1 GLN 314 HA 0.06 -0.01 0.49 -0.75 4.36 4.14 1dbhA1 GLN 314 HB2 -0.02 0.16 0.17 -0.04 2.15 2.42 1dbhA1 GLN 314 HB3 -0.05 0.15 0.08 -0.04 2.02 2.16 1dbhA1 GLN 314 HG2 0.15 0.03 -0.02 -0.04 2.40 2.52 1dbhA1 GLN 314 HG3 0.57 -0.02 -0.00 -0.04 2.39 2.89 1dbhA1 GLN 314 HE21 0.07 -0.10 0.01 -0.04 6.97 6.91 1dbhA1 GLN 314 HE22 0.04 0.14 0.01 -0.04 7.69 7.84 1dbhA1 LEU 315 H -0.19 0.36 -0.20 -0.55 8.37 7.80 1dbhA1 LEU 315 HA 0.06 0.07 0.58 -0.75 4.35 4.31 1dbhA1 LEU 315 HB2 -0.30 0.10 0.17 -0.04 1.64 1.57 1dbhA1 LEU 315 HB3 -0.15 -0.11 0.03 -0.04 1.64 1.37 1dbhA1 LEU 315 HG -0.13 -0.06 -0.04 -0.04 1.64 1.37 1dbhA1 LEU 315 HD13 -0.60 0.09 -0.12 -0.04 0.93 0.26 1dbhA1 LEU 315 HD23 -0.50 -0.00 -0.10 -0.04 0.89 0.25 1dbhA1 SER 316 H -0.07 0.37 -0.17 -0.55 8.46 8.04 1dbhA1 SER 316 HA -0.03 0.09 0.91 -0.75 4.49 4.70 1dbhA1 SER 316 HB2 -0.03 -0.09 0.12 -0.04 3.95 3.90 1dbhA1 SER 316 HB3 -0.06 -0.03 -0.01 -0.04 3.93 3.80 1dbhA1 LYS 317 H -0.02 0.26 -0.21 -0.55 8.42 7.89 1dbhA1 LYS 317 HA -0.03 0.03 0.50 -0.75 4.32 4.06 1dbhA1 LYS 317 HB2 -0.06 -0.05 0.15 -0.04 1.87 1.88 1dbhA1 LYS 317 HB3 -0.04 0.15 0.18 -0.04 1.79 2.03 1dbhA1 LYS 317 HG2 -0.05 0.15 0.02 -0.04 1.46 1.54 1dbhA1 LYS 317 HG3 -0.13 -0.00 -0.24 -0.04 1.46 1.05 1dbhA1 LYS 317 HD2 -0.10 -0.06 0.06 -0.04 1.69 1.54 1dbhA1 LYS 317 HD3 -0.04 -0.04 0.08 -0.04 1.68 1.64 1dbhA1 LYS 317 HE2 -0.33 0.05 0.07 -0.04 2.99 2.74 1dbhA1 LYS 317 HE3 -0.46 0.01 0.07 -0.04 2.99 2.57 1dbhA1 PRO 318 HA -0.03 -0.07 0.44 -0.51 4.44 4.27 1dbhA1 PRO 318 HB2 -0.06 0.05 0.15 -0.04 2.28 2.37 1dbhA1 PRO 318 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 1dbhA1 PRO 318 HG2 -0.03 0.03 0.12 -0.04 2.03 2.10 1dbhA1 PRO 318 HG3 -0.03 0.03 0.14 -0.04 2.03 2.13 1dbhA1 PRO 318 HD2 -0.05 0.13 0.20 -0.04 3.68 3.92 1dbhA1 PRO 318 HD3 -0.04 0.12 0.27 -0.04 3.65 3.97 1dbhA1 GLY 319 H -0.02 0.09 0.17 -0.55 8.43 8.13 1dbhA1 GLY 319 HA2 0.00 -0.06 0.37 -0.51 4.01 3.81 1dbhA1 GLY 319 HA3 -0.04 0.15 0.46 -0.51 4.01 4.08 1dbhA1 ALA 320 H -0.03 0.59 -0.43 -0.55 8.40 7.98 1dbhA1 ALA 320 HA 0.07 0.06 0.44 -0.75 4.34 4.16 1dbhA1 ALA 320 HB3 0.05 0.05 -0.01 -0.04 1.41 1.46 1dbhA1 ALA 321 H 0.03 0.24 0.03 -0.55 8.40 8.15 1dbhA1 ALA 321 HA 0.04 0.09 0.43 -0.75 4.34 4.15 1dbhA1 ALA 321 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1dbhA1 LEU 322 H 0.04 0.05 -0.38 -0.55 8.37 7.54 1dbhA1 LEU 322 HA 0.04 0.05 0.43 -0.75 4.35 4.11 1dbhA1 LEU 322 HB2 0.04 0.05 0.05 -0.04 1.64 1.74 1dbhA1 LEU 322 HB3 0.04 0.03 -0.01 -0.04 1.64 1.66 1dbhA1 LEU 322 HG 0.02 -0.06 -0.00 -0.04 1.64 1.56 1dbhA1 LEU 322 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1dbhA1 LEU 322 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1dbhA1 TYR 323 H 0.16 0.46 -0.20 -0.55 8.29 8.17 1dbhA1 TYR 323 HA 0.00 0.00 0.47 -0.75 4.56 4.28 1dbhA1 TYR 323 HB2 -0.00 -0.00 0.15 -0.04 3.06 3.16 1dbhA1 TYR 323 HB3 0.03 0.16 0.24 -0.04 2.98 3.36 1dbhA1 TYR 323 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.12 1dbhA1 TYR 323 HE2 -0.04 0.04 -0.09 -0.04 6.85 6.72 1dbhA1 LEU 324 H 0.09 0.60 -0.06 -0.55 8.37 8.46 1dbhA1 LEU 324 HA -0.04 0.07 0.38 -0.75 4.35 4.00 1dbhA1 LEU 324 HB2 0.04 0.06 0.14 -0.04 1.64 1.84 1dbhA1 LEU 324 HB3 0.05 -0.10 -0.02 -0.04 1.64 1.53 1dbhA1 LEU 324 HG 0.13 0.24 0.05 -0.04 1.64 2.02 1dbhA1 LEU 324 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 1dbhA1 LEU 324 HD23 -0.12 -0.00 -0.06 -0.04 0.89 0.67 1dbhA1 GLN 325 H 0.02 0.47 -0.20 -0.55 8.47 8.21 1dbhA1 GLN 325 HA 0.04 -0.08 0.49 -0.75 4.36 4.06 1dbhA1 GLN 325 HB2 0.02 0.13 0.14 -0.04 2.15 2.40 1dbhA1 GLN 325 HB3 0.02 -0.06 0.04 -0.04 2.02 1.98 1dbhA1 GLN 325 HG2 0.04 -0.13 0.06 -0.04 2.40 2.33 1dbhA1 GLN 325 HG3 0.04 0.29 0.12 -0.04 2.39 2.79 1dbhA1 GLN 325 HE21 0.04 -0.05 -0.08 -0.04 6.97 6.84 1dbhA1 GLN 325 HE22 0.03 0.06 -0.18 -0.04 7.69 7.57 1dbhA1 SER 326 H -0.07 0.42 -0.28 -0.55 8.46 7.99 1dbhA1 SER 326 HA -0.05 -0.02 0.35 -0.75 4.49 4.02 1dbhA1 SER 326 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 1dbhA1 SER 326 HB3 -0.02 0.01 0.14 -0.04 3.93 4.02 1dbhA1 ILE 327 H -0.21 0.31 -0.50 -0.55 8.25 7.30 1dbhA1 ILE 327 HA -0.30 0.00 0.47 -0.75 4.18 3.59 1dbhA1 ILE 327 HB -0.37 0.13 0.15 -0.04 1.89 1.76 1dbhA1 ILE 327 HG12 -0.61 0.18 0.11 -0.04 1.49 1.14 1dbhA1 ILE 327 HG13 -0.68 -0.04 0.03 -0.04 1.21 0.48 1dbhA1 ILE 327 HG23 -0.99 -0.02 -0.03 -0.04 0.93 -0.15 1dbhA1 ILE 327 HD13 -0.56 -0.02 -0.02 -0.04 0.88 0.23 1dbhA1 GLY 328 H -0.06 0.32 -0.14 -0.55 8.43 8.00 1dbhA1 GLY 328 HA2 -0.04 -0.00 0.28 -0.51 4.01 3.74 1dbhA1 GLY 328 HA3 -0.08 0.15 0.61 -0.51 4.01 4.18 1dbhA1 GLU 329 H 0.02 0.13 0.16 -0.55 8.60 8.37 1dbhA1 GLU 329 HA 0.06 -0.01 0.47 -0.75 4.29 4.06 1dbhA1 GLU 329 HB2 0.08 0.02 0.18 -0.04 2.09 2.34 1dbhA1 GLU 329 HB3 0.15 0.04 -0.01 -0.04 1.99 2.13 1dbhA1 GLU 329 HG2 0.07 -0.02 0.09 -0.04 2.34 2.44 1dbhA1 GLU 329 HG3 0.05 0.01 0.09 -0.04 2.34 2.44 1dbhA1 GLY 330 H 0.09 0.09 0.23 -0.55 8.43 8.28 1dbhA1 GLY 330 HA2 0.06 -0.02 0.41 -0.51 4.01 3.95 1dbhA1 GLY 330 HA3 -0.28 0.22 0.49 -0.51 4.01 3.92 1dbhA1 PHE 331 H 0.10 0.53 -0.42 -0.55 8.34 7.99 1dbhA1 PHE 331 HA -0.12 0.08 0.37 -0.75 4.62 4.20 1dbhA1 PHE 331 HB2 -0.14 0.07 -0.02 -0.04 3.15 3.02 1dbhA1 PHE 331 HB3 -0.10 0.15 0.14 -0.04 3.06 3.20 1dbhA1 PHE 331 HD2 -0.21 0.04 0.00 -0.04 7.28 7.08 1dbhA1 PHE 331 HE2 -0.29 0.02 -0.07 -0.04 7.38 7.01 1dbhA1 PHE 331 HZ 0.10 0.18 0.11 -0.04 7.32 7.67 1dbhA1 LYS 332 H 0.08 0.18 -0.09 -0.55 8.42 8.02 1dbhA1 LYS 332 HA -0.11 0.11 0.35 -0.75 4.32 3.92 1dbhA1 LYS 332 HB2 0.04 0.04 -0.08 -0.04 1.87 1.82 1dbhA1 LYS 332 HB3 0.05 -0.07 0.03 -0.04 1.79 1.76 1dbhA1 LYS 332 HG2 0.02 -0.01 -0.24 -0.04 1.46 1.19 1dbhA1 LYS 332 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 1dbhA1 LYS 332 HD2 0.03 0.16 0.06 -0.04 1.69 1.90 1dbhA1 LYS 332 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 1dbhA1 LYS 332 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.92 1dbhA1 LYS 332 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 1dbhA1 GLU 333 H 0.05 0.04 -0.33 -0.55 8.60 7.82 1dbhA1 GLU 333 HA 0.20 0.07 0.47 -0.75 4.29 4.27 1dbhA1 GLU 333 HB2 0.12 0.10 0.09 -0.04 2.09 2.36 1dbhA1 GLU 333 HB3 0.22 0.05 -0.02 -0.04 1.99 2.20 1dbhA1 GLU 333 HG2 0.15 0.13 0.08 -0.04 2.34 2.66 1dbhA1 GLU 333 HG3 0.20 -0.02 0.03 -0.04 2.34 2.51 1dbhA1 ALA 334 H 0.01 0.59 -0.08 -0.55 8.40 8.37 1dbhA1 ALA 334 HA 0.13 0.02 0.41 -0.75 4.34 4.14 1dbhA1 ALA 334 HB3 0.14 0.03 0.08 -0.04 1.41 1.62 1dbhA1 VAL 335 H -0.10 0.73 -0.08 -0.55 8.24 8.23 1dbhA1 VAL 335 HA 0.09 -0.02 0.41 -0.75 4.13 3.86 1dbhA1 VAL 335 HB -0.18 0.03 0.14 -0.04 2.12 2.07 1dbhA1 VAL 335 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.92 1dbhA1 VAL 335 HG23 -0.54 0.02 0.03 -0.04 0.95 0.42 1dbhA1 GLN 336 H -0.07 0.41 -0.17 -0.55 8.47 8.09 1dbhA1 GLN 336 HA 0.01 0.06 0.46 -0.75 4.36 4.14 1dbhA1 GLN 336 HB2 -0.25 0.01 0.12 -0.04 2.15 2.00 1dbhA1 GLN 336 HB3 -0.61 0.01 0.12 -0.04 2.02 1.50 1dbhA1 GLN 336 HG2 -0.85 0.03 -0.18 -0.04 2.40 1.35 1dbhA1 GLN 336 HG3 -0.31 -0.03 0.03 -0.04 2.39 2.04 1dbhA1 GLN 336 HE21 -0.02 -0.07 -0.04 -0.04 6.97 6.80 1dbhA1 GLN 336 HE22 -0.29 0.02 -0.06 -0.04 7.69 7.32 1dbhA1 TYR 337 H 0.06 0.52 -0.02 -0.55 8.29 8.30 1dbhA1 TYR 337 HA 0.09 0.22 1.07 -0.75 4.56 5.18 1dbhA1 TYR 337 HB2 0.03 0.00 0.05 -0.04 3.06 3.11 1dbhA1 TYR 337 HB3 0.02 0.20 0.15 -0.04 2.98 3.31 1dbhA1 TYR 337 HD2 0.07 0.08 0.04 -0.04 7.15 7.29 1dbhA1 TYR 337 HE2 0.08 -0.09 -0.07 -0.04 6.85 6.73 1dbhA1 VAL 338 H 0.07 0.43 0.06 -0.55 8.24 8.25 1dbhA1 VAL 338 HA 0.01 0.24 1.07 -0.75 4.13 4.68 1dbhA1 VAL 338 HB 0.04 0.09 0.17 -0.04 2.12 2.37 1dbhA1 VAL 338 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1dbhA1 VAL 338 HG23 0.10 0.02 -0.09 -0.04 0.95 0.93 1dbhA1 LEU 339 H -0.17 0.50 0.17 -0.55 8.37 8.32 1dbhA1 LEU 339 HA -0.50 -0.06 0.37 -0.75 4.35 3.40 1dbhA1 LEU 339 HB2 -0.58 -0.07 0.13 -0.04 1.64 1.08 1dbhA1 LEU 339 HB3 -0.12 0.40 0.21 -0.04 1.64 2.08 1dbhA1 LEU 339 HG -0.36 0.01 -0.25 -0.04 1.64 1.00 1dbhA1 LEU 339 HD13 -0.31 -0.04 0.00 -0.04 0.93 0.55 1dbhA1 LEU 339 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 1dbhA1 PRO 340 HA -0.30 0.04 0.38 -0.51 4.44 4.05 1dbhA1 PRO 340 HB2 -0.20 0.00 -0.07 -0.04 2.28 1.97 1dbhA1 PRO 340 HB3 -0.35 -0.01 0.05 -0.04 2.02 1.67 1dbhA1 PRO 340 HG2 -0.07 0.08 -0.27 -0.04 2.03 1.73 1dbhA1 PRO 340 HG3 0.06 0.18 -0.06 -0.04 2.03 2.17 1dbhA1 PRO 340 HD2 -0.05 -0.05 -0.47 -0.04 3.68 3.07 1dbhA1 PRO 340 HD3 -0.17 0.20 0.01 -0.04 3.65 3.64 1dbhA1 ARG 341 H -0.12 0.39 -0.49 -0.55 8.46 7.69 1dbhA1 ARG 341 HA -0.07 0.06 0.51 -0.75 4.34 4.09 1dbhA1 ARG 341 HB2 -0.06 0.22 0.19 -0.04 1.90 2.21 1dbhA1 ARG 341 HB3 -0.03 -0.03 -0.03 -0.04 1.80 1.67 1dbhA1 ARG 341 HG2 -0.05 0.03 0.01 -0.04 1.67 1.62 1dbhA1 ARG 341 HG3 -0.04 -0.04 0.02 -0.04 1.67 1.57 1dbhA1 ARG 341 HD2 -0.08 -0.11 -0.16 -0.04 3.22 2.83 1dbhA1 ARG 341 HD3 -0.04 0.19 0.01 -0.04 3.22 3.34 1dbhA1 LEU 342 H -0.12 0.43 0.05 -0.55 8.37 8.18 1dbhA1 LEU 342 HA -0.01 0.02 0.39 -0.75 4.35 4.00 1dbhA1 LEU 342 HB2 -0.18 0.08 0.11 -0.04 1.64 1.61 1dbhA1 LEU 342 HB3 -0.05 -0.07 0.05 -0.04 1.64 1.53 1dbhA1 LEU 342 HG -0.16 0.20 -0.07 -0.04 1.64 1.57 1dbhA1 LEU 342 HD13 -0.22 -0.02 -0.08 -0.04 0.93 0.57 1dbhA1 LEU 342 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1dbhA1 LEU 343 H -0.14 0.65 -0.30 -0.55 8.37 8.04 1dbhA1 LEU 343 HA 0.04 -0.04 0.34 -0.75 4.35 3.93 1dbhA1 LEU 343 HB2 -0.22 0.16 0.03 -0.04 1.64 1.57 1dbhA1 LEU 343 HB3 -0.20 -0.05 0.06 -0.04 1.64 1.41 1dbhA1 LEU 343 HG -0.21 0.09 -0.05 -0.04 1.64 1.43 1dbhA1 LEU 343 HD13 -0.34 0.01 -0.06 -0.04 0.93 0.49 1dbhA1 LEU 343 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.83 1dbhA1 LEU 344 H -0.04 0.57 -0.65 -0.55 8.37 7.70 1dbhA1 LEU 344 HA -0.10 0.04 0.64 -0.75 4.35 4.17 1dbhA1 LEU 344 HB2 0.00 0.27 0.09 -0.04 1.64 1.96 1dbhA1 LEU 344 HB3 -0.36 -0.14 0.03 -0.04 1.64 1.12 1dbhA1 LEU 344 HG -0.15 0.24 0.03 -0.04 1.64 1.72 1dbhA1 LEU 344 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1dbhA1 LEU 344 HD23 -0.23 -0.03 -0.08 -0.04 0.89 0.51 1dbhA1 ALA 345 H 0.08 0.58 -0.07 -0.55 8.40 8.45 1dbhA1 ALA 345 HA 0.30 0.01 0.35 -0.75 4.34 4.25 1dbhA1 ALA 345 HB3 0.19 0.01 0.11 -0.04 1.41 1.67 1dbhA1 PRO 346 HA 0.32 -0.01 0.38 -0.51 4.44 4.62 1dbhA1 PRO 346 HB2 -0.27 0.06 -0.07 -0.04 2.28 1.96 1dbhA1 PRO 346 HB3 -0.13 -0.06 0.01 -0.04 2.02 1.80 1dbhA1 PRO 346 HG2 -0.54 0.06 -0.03 -0.04 2.03 1.49 1dbhA1 PRO 346 HG3 -0.04 -0.01 -0.03 -0.04 2.03 1.90 1dbhA1 PRO 346 HD2 0.12 0.32 -0.36 -0.04 3.68 3.72 1dbhA1 PRO 346 HD3 0.08 0.20 -0.06 -0.04 3.65 3.83 1dbhA1 VAL 347 H 0.02 0.47 -0.33 -0.55 8.24 7.85 1dbhA1 VAL 347 HA 0.01 -0.01 0.43 -0.75 4.13 3.81 1dbhA1 VAL 347 HB -0.32 0.16 0.12 -0.04 2.12 2.04 1dbhA1 VAL 347 HG13 -0.12 -0.02 -0.08 -0.04 0.97 0.71 1dbhA1 VAL 347 HG23 0.02 0.00 0.01 -0.04 0.95 0.95 1dbhA1 TYR 348 H -0.20 0.45 -0.04 -0.55 8.29 7.96 1dbhA1 TYR 348 HA -0.08 0.02 0.35 -0.75 4.56 4.10 1dbhA1 TYR 348 HB2 -0.05 0.08 0.12 -0.04 3.06 3.17 1dbhA1 TYR 348 HB3 -0.08 -0.04 -0.02 -0.04 2.98 2.80 1dbhA1 TYR 348 HD2 -0.04 -0.07 -0.07 -0.04 7.15 6.93 1dbhA1 TYR 348 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.69 1dbhA1 HIS 349 H 0.02 0.66 -0.14 -0.55 8.41 8.41 1dbhA1 HIS 349 HA -0.29 0.01 0.34 -0.75 4.63 3.94 1dbhA1 HIS 349 HB2 -0.73 0.08 0.05 -0.04 3.26 2.62 1dbhA1 HIS 349 HB3 -0.58 0.05 0.09 -0.04 3.20 2.71 1dbhA1 HIS 349 HD2 -0.64 -0.01 -0.17 -0.04 6.97 6.11 1dbhA1 HIS 349 HE1 -0.14 -0.02 -0.07 -0.04 7.75 7.48 1dbhA1 CYS 350 H -0.37 0.66 -0.11 -0.55 8.50 8.13 1dbhA1 CYS 350 HA -1.28 -0.02 0.48 -0.75 4.58 3.01 1dbhA1 CYS 350 HB2 -1.44 0.01 0.13 -0.04 2.97 1.63 1dbhA1 CYS 350 HB3 -0.44 0.12 0.10 -0.04 2.97 2.71 1dbhA1 LEU 351 H -0.31 0.62 -0.17 -0.55 8.37 7.96 1dbhA1 LEU 351 HA -0.41 0.01 0.45 -0.75 4.35 3.65 1dbhA1 LEU 351 HB2 -0.07 0.16 0.15 -0.04 1.64 1.84 1dbhA1 LEU 351 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.53 1dbhA1 LEU 351 HG -0.09 0.17 0.06 -0.04 1.64 1.74 1dbhA1 LEU 351 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1dbhA1 LEU 351 HD23 0.10 -0.02 0.01 -0.04 0.89 0.93 1dbhA1 HIS 352 H -0.21 0.53 -0.24 -0.55 8.41 7.94 1dbhA1 HIS 352 HA -0.13 0.01 0.43 -0.75 4.63 4.19 1dbhA1 HIS 352 HB2 -0.14 0.07 0.08 -0.04 3.26 3.24 1dbhA1 HIS 352 HB3 -0.29 0.17 0.10 -0.04 3.20 3.14 1dbhA1 HIS 352 HD2 0.06 0.02 -0.09 -0.04 6.97 6.92 1dbhA1 HIS 352 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 1dbhA1 TYR 353 H -0.47 0.39 -0.36 -0.55 8.29 7.29 1dbhA1 TYR 353 HA -0.47 -0.02 0.41 -0.75 4.56 3.73 1dbhA1 TYR 353 HB2 -0.74 0.39 0.20 -0.04 3.06 2.88 1dbhA1 TYR 353 HB3 -0.44 -0.09 -0.05 -0.04 2.98 2.36 1dbhA1 TYR 353 HD2 -0.26 -0.04 0.00 -0.04 7.15 6.82 1dbhA1 TYR 353 HE2 0.63 -0.02 -0.04 -0.04 6.85 7.38 1dbhA1 PHE 354 H -0.62 0.42 -0.17 -0.55 8.34 7.42 1dbhA1 PHE 354 HA -0.17 -0.02 0.35 -0.75 4.62 4.02 1dbhA1 PHE 354 HB2 -0.10 0.19 0.11 -0.04 3.15 3.31 1dbhA1 PHE 354 HB3 -0.10 -0.05 0.03 -0.04 3.06 2.90 1dbhA1 PHE 354 HD2 -0.10 -0.03 0.02 -0.04 7.28 7.13 1dbhA1 PHE 354 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 1dbhA1 PHE 354 HZ -0.02 -0.04 -0.23 -0.04 7.32 6.99 1dbhA1 GLU 355 H -0.11 0.32 -0.34 -0.55 8.60 7.92 1dbhA1 GLU 355 HA -0.07 0.03 0.51 -0.75 4.29 4.01 1dbhA1 GLU 355 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1dbhA1 GLU 355 HB3 -0.14 0.13 0.12 -0.04 1.99 2.07 1dbhA1 GLU 355 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 1dbhA1 GLU 355 HG3 -0.05 -0.03 -0.13 -0.04 2.34 2.08 1dbhA1 LEU 356 H -0.46 0.70 -0.00 -0.55 8.37 8.06 1dbhA1 LEU 356 HA -0.33 -0.00 0.40 -0.75 4.35 3.66 1dbhA1 LEU 356 HB2 -0.69 0.20 0.13 -0.04 1.64 1.23 1dbhA1 LEU 356 HB3 -0.55 0.03 0.14 -0.04 1.64 1.22 1dbhA1 LEU 356 HG -0.24 0.03 -0.01 -0.04 1.64 1.37 1dbhA1 LEU 356 HD13 -0.95 -0.01 -0.05 -0.04 0.93 -0.12 1dbhA1 LEU 356 HD23 -0.40 -0.03 -0.11 -0.04 0.89 0.31 1dbhA1 LEU 357 H -0.36 0.76 -0.07 -0.55 8.37 8.15 1dbhA1 LEU 357 HA -0.46 -0.05 0.39 -0.75 4.35 3.47 1dbhA1 LEU 357 HB2 -0.22 0.15 0.06 -0.04 1.64 1.59 1dbhA1 LEU 357 HB3 -0.27 -0.06 -0.00 -0.04 1.64 1.27 1dbhA1 LEU 357 HG -0.59 0.19 0.01 -0.04 1.64 1.21 1dbhA1 LEU 357 HD13 -0.29 -0.02 -0.15 -0.04 0.93 0.44 1dbhA1 LEU 357 HD23 -1.19 -0.03 -0.03 -0.04 0.89 -0.41 1dbhA1 LYS 358 H -0.16 0.40 -0.32 -0.55 8.42 7.78 1dbhA1 LYS 358 HA -0.09 -0.00 0.44 -0.75 4.32 3.91 1dbhA1 LYS 358 HB2 -0.09 0.20 0.21 -0.04 1.87 2.15 1dbhA1 LYS 358 HB3 -0.07 0.01 0.00 -0.04 1.79 1.69 1dbhA1 LYS 358 HG2 -0.06 -0.07 0.06 -0.04 1.46 1.35 1dbhA1 LYS 358 HG3 -0.07 0.02 0.04 -0.04 1.46 1.41 1dbhA1 LYS 358 HD2 -0.04 0.04 0.00 -0.04 1.69 1.65 1dbhA1 LYS 358 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.57 1dbhA1 LYS 358 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1dbhA1 LYS 358 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 1dbhA1 GLN 359 H -0.14 0.55 -0.08 -0.55 8.47 8.25 1dbhA1 GLN 359 HA -0.06 0.02 0.41 -0.75 4.36 3.98 1dbhA1 GLN 359 HB2 -0.14 0.10 0.13 -0.04 2.15 2.20 1dbhA1 GLN 359 HB3 -0.08 -0.04 -0.00 -0.04 2.02 1.86 1dbhA1 GLN 359 HG2 -0.05 -0.05 0.02 -0.04 2.40 2.29 1dbhA1 GLN 359 HG3 -0.08 0.20 0.10 -0.04 2.39 2.57 1dbhA1 GLN 359 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1dbhA1 GLN 359 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.58 1dbhA1 LEU 360 H -0.22 0.60 -0.16 -0.55 8.37 8.05 1dbhA1 LEU 360 HA -0.20 0.00 0.41 -0.75 4.35 3.81 1dbhA1 LEU 360 HB2 -0.27 0.10 0.11 -0.04 1.64 1.53 1dbhA1 LEU 360 HB3 -0.25 -0.14 -0.03 -0.04 1.64 1.18 1dbhA1 LEU 360 HG -0.41 0.28 0.01 -0.04 1.64 1.48 1dbhA1 LEU 360 HD13 -0.54 -0.04 -0.12 -0.04 0.93 0.20 1dbhA1 LEU 360 HD23 -0.90 -0.03 -0.04 -0.04 0.89 -0.12 1dbhA1 GLU 361 H -0.09 0.58 -0.18 -0.55 8.60 8.36 1dbhA1 GLU 361 HA 0.02 -0.09 0.42 -0.75 4.29 3.89 1dbhA1 GLU 361 HB2 -0.06 0.09 0.13 -0.04 2.09 2.20 1dbhA1 GLU 361 HB3 -0.05 0.18 0.18 -0.04 1.99 2.27 1dbhA1 GLU 361 HG2 -0.02 -0.04 0.06 -0.04 2.34 2.31 1dbhA1 GLU 361 HG3 -0.04 -0.02 -0.03 -0.04 2.34 2.21 1dbhA1 GLU 362 H -0.02 0.51 -0.15 -0.55 8.60 8.39 1dbhA1 GLU 362 HA 0.00 0.01 0.42 -0.75 4.29 3.97 1dbhA1 GLU 362 HB2 -0.02 0.07 0.13 -0.04 2.09 2.23 1dbhA1 GLU 362 HB3 -0.01 0.08 0.04 -0.04 1.99 2.07 1dbhA1 GLU 362 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1dbhA1 GLU 362 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.30 1dbhA1 LYS 363 H 0.05 0.34 -0.33 -0.55 8.42 7.93 1dbhA1 LYS 363 HA 0.06 0.17 0.79 -0.75 4.32 4.59 1dbhA1 LYS 363 HB2 0.11 0.04 0.08 -0.04 1.87 2.06 1dbhA1 LYS 363 HB3 0.13 -0.24 0.12 -0.04 1.79 1.76 1dbhA1 LYS 363 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.42 1dbhA1 LYS 363 HG3 0.02 0.05 -0.05 -0.04 1.46 1.43 1dbhA1 LYS 363 HD2 -0.02 -0.04 -0.17 -0.04 1.69 1.42 1dbhA1 LYS 363 HD3 0.03 -0.12 -0.18 -0.04 1.68 1.37 1dbhA1 LYS 363 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.86 1dbhA1 LYS 363 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.82 1dbhA1 SER 364 H 0.13 0.39 -0.16 -0.55 8.46 8.27 1dbhA1 SER 364 HA -0.09 -0.09 0.43 -0.75 4.49 3.99 1dbhA1 SER 364 HB2 0.16 0.14 0.09 -0.04 3.95 4.31 1dbhA1 SER 364 HB3 0.05 0.09 0.12 -0.04 3.93 4.15 1dbhA1 GLU 365 H 0.26 0.07 0.19 -0.55 8.60 8.58 1dbhA1 GLU 365 HA -0.01 0.24 0.74 -0.75 4.29 4.51 1dbhA1 GLU 365 HB2 -0.31 -0.06 0.09 -0.04 2.09 1.77 1dbhA1 GLU 365 HB3 -0.10 0.00 0.22 -0.04 1.99 2.07 1dbhA1 GLU 365 HG2 0.14 0.15 0.02 -0.04 2.34 2.61 1dbhA1 GLU 365 HG3 0.06 -0.02 0.05 -0.04 2.34 2.39 1dbhA1 ASP 366 H -0.05 0.14 -0.17 -0.55 8.40 7.77 1dbhA1 ASP 366 HA -0.08 0.24 0.90 -0.75 4.63 4.94 1dbhA1 ASP 366 HB2 -0.19 0.17 -0.03 -0.04 2.71 2.61 1dbhA1 ASP 366 HB3 -0.07 -0.11 0.14 -0.04 2.70 2.61 1dbhA1 GLN 367 H -0.03 0.26 0.13 -0.55 8.47 8.29 1dbhA1 GLN 367 HA -0.01 0.16 0.39 -0.75 4.36 4.15 1dbhA1 GLN 367 HB2 -0.02 0.09 0.12 -0.04 2.15 2.30 1dbhA1 GLN 367 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.05 1dbhA1 GLN 367 HG2 -0.01 0.05 0.00 -0.04 2.40 2.40 1dbhA1 GLN 367 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.21 1dbhA1 GLN 367 HE21 -0.00 0.07 0.01 -0.04 6.97 7.00 1dbhA1 GLN 367 HE22 -0.00 -0.05 0.03 -0.04 7.69 7.62 1dbhA1 GLU 368 H -0.02 0.12 -0.07 -0.55 8.60 8.08 1dbhA1 GLU 368 HA -0.00 0.14 0.47 -0.75 4.29 4.15 1dbhA1 GLU 368 HB2 -0.01 0.00 0.12 -0.04 2.09 2.16 1dbhA1 GLU 368 HB3 -0.00 0.03 -0.05 -0.04 1.99 1.93 1dbhA1 GLU 368 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 1dbhA1 GLU 368 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1dbhA1 ASP 369 H -0.01 0.06 -0.29 -0.55 8.40 7.62 1dbhA1 ASP 369 HA 0.05 -0.01 0.42 -0.75 4.63 4.33 1dbhA1 ASP 369 HB2 0.01 0.01 0.11 -0.04 2.71 2.80 1dbhA1 ASP 369 HB3 0.01 0.15 0.14 -0.04 2.70 2.96 1dbhA1 LYS 370 H 0.01 0.62 -0.06 -0.55 8.42 8.44 1dbhA1 LYS 370 HA 0.04 0.04 0.39 -0.75 4.32 4.04 1dbhA1 LYS 370 HB2 0.00 0.04 0.17 -0.04 1.87 2.05 1dbhA1 LYS 370 HB3 0.01 0.01 0.00 -0.04 1.79 1.77 1dbhA1 LYS 370 HG2 0.03 0.20 0.12 -0.04 1.46 1.76 1dbhA1 LYS 370 HG3 0.01 -0.06 -0.04 -0.04 1.46 1.33 1dbhA1 LYS 370 HD2 0.01 0.20 -0.08 -0.04 1.69 1.79 1dbhA1 LYS 370 HD3 -0.00 -0.15 -0.10 -0.04 1.68 1.39 1dbhA1 LYS 370 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.88 1dbhA1 LYS 370 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 1dbhA1 GLU 371 H 0.01 0.46 -0.24 -0.55 8.60 8.28 1dbhA1 GLU 371 HA 0.00 0.03 0.41 -0.75 4.29 3.98 1dbhA1 GLU 371 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 1dbhA1 GLU 371 HB3 0.00 -0.03 0.02 -0.04 1.99 1.94 1dbhA1 GLU 371 HG2 0.00 0.42 0.19 -0.04 2.34 2.90 1dbhA1 GLU 371 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.24 1dbhA1 CYS 372 H 0.02 0.46 -0.13 -0.55 8.50 8.31 1dbhA1 CYS 372 HA 0.02 0.03 0.38 -0.75 4.58 4.26 1dbhA1 CYS 372 HB2 0.05 0.06 0.07 -0.04 2.97 3.11 1dbhA1 CYS 372 HB3 0.06 0.01 -0.34 -0.04 2.97 2.65 1dbhA1 LEU 373 H 0.03 0.52 -0.16 -0.55 8.37 8.21 1dbhA1 LEU 373 HA -0.04 -0.02 0.44 -0.75 4.35 3.98 1dbhA1 LEU 373 HB2 0.00 0.20 0.19 -0.04 1.64 1.99 1dbhA1 LEU 373 HB3 -0.07 0.05 0.04 -0.04 1.64 1.62 1dbhA1 LEU 373 HG 0.06 0.00 0.09 -0.04 1.64 1.75 1dbhA1 LEU 373 HD13 0.14 -0.03 -0.25 -0.04 0.93 0.75 1dbhA1 LEU 373 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.74 1dbhA1 LYS 374 H -0.01 0.62 -0.02 -0.55 8.42 8.46 1dbhA1 LYS 374 HA -0.04 0.02 0.42 -0.75 4.32 3.97 1dbhA1 LYS 374 HB2 -0.01 0.13 0.20 -0.04 1.87 2.15 1dbhA1 LYS 374 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.67 1dbhA1 LYS 374 HG2 -0.02 -0.02 0.04 -0.04 1.46 1.42 1dbhA1 LYS 374 HG3 -0.01 0.11 0.04 -0.04 1.46 1.55 1dbhA1 LYS 374 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1dbhA1 LYS 374 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1dbhA1 LYS 374 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1dbhA1 LYS 374 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1dbhA1 GLN 375 H -0.01 0.54 -0.21 -0.55 8.47 8.24 1dbhA1 GLN 375 HA -0.01 -0.01 0.44 -0.75 4.36 4.03 1dbhA1 GLN 375 HB2 0.01 0.14 0.19 -0.04 2.15 2.44 1dbhA1 GLN 375 HB3 0.01 -0.05 0.04 -0.04 2.02 1.97 1dbhA1 GLN 375 HG2 0.00 -0.05 0.02 -0.04 2.40 2.33 1dbhA1 GLN 375 HG3 0.00 0.13 0.09 -0.04 2.39 2.57 1dbhA1 GLN 375 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.79 1dbhA1 GLN 375 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 1dbhA1 ALA 376 H -0.01 0.58 -0.06 -0.55 8.40 8.37 1dbhA1 ALA 376 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 1dbhA1 ALA 376 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 1dbhA1 ILE 377 H -0.07 0.66 -0.12 -0.55 8.25 8.18 1dbhA1 ILE 377 HA -0.09 -0.01 0.30 -0.75 4.18 3.63 1dbhA1 ILE 377 HB -0.06 0.17 0.18 -0.04 1.89 2.13 1dbhA1 ILE 377 HG12 -0.11 -0.05 -0.05 -0.04 1.49 1.23 1dbhA1 ILE 377 HG13 -0.11 0.16 0.03 -0.04 1.21 1.25 1dbhA1 ILE 377 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1dbhA1 ILE 377 HD13 -0.09 0.00 -0.20 -0.04 0.88 0.56 1dbhA1 THR 378 H -0.04 0.52 -0.19 -0.55 8.28 8.02 1dbhA1 THR 378 HA -0.05 -0.00 0.41 -0.75 4.39 4.00 1dbhA1 THR 378 HB -0.02 0.11 0.20 -0.04 4.32 4.56 1dbhA1 THR 378 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1dbhA1 ALA 379 H -0.01 0.70 -0.02 -0.55 8.40 8.52 1dbhA1 ALA 379 HA 0.01 -0.02 0.43 -0.75 4.34 4.01 1dbhA1 ALA 379 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1dbhA1 LEU 380 H -0.04 0.44 -0.66 -0.55 8.37 7.56 1dbhA1 LEU 380 HA 0.02 0.09 0.95 -0.75 4.35 4.65 1dbhA1 LEU 380 HB2 -0.06 0.20 0.06 -0.04 1.64 1.80 1dbhA1 LEU 380 HB3 0.01 -0.10 0.10 -0.04 1.64 1.61 1dbhA1 LEU 380 HG -0.06 0.05 -0.13 -0.04 1.64 1.47 1dbhA1 LEU 380 HD13 -0.23 -0.01 -0.11 -0.04 0.93 0.53 1dbhA1 LEU 380 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 1dbhA1 LEU 381 H -0.07 0.57 -0.05 -0.55 8.37 8.27 1dbhA1 LEU 381 HA -0.21 0.05 0.42 -0.75 4.35 3.85 1dbhA1 LEU 381 HB2 -0.06 0.08 0.18 -0.04 1.64 1.80 1dbhA1 LEU 381 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.49 1dbhA1 LEU 381 HG -0.09 0.20 0.20 -0.04 1.64 1.91 1dbhA1 LEU 381 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.87 1dbhA1 LEU 381 HD23 -0.13 -0.02 0.02 -0.04 0.89 0.71 1dbhA1 ASN 382 H -0.03 0.19 -0.21 -0.55 8.53 7.93 1dbhA1 ASN 382 HA -0.03 0.08 0.47 -0.75 4.76 4.52 1dbhA1 ASN 382 HB2 0.02 0.02 0.08 -0.04 2.88 2.96 1dbhA1 ASN 382 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 1dbhA1 ASN 382 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1dbhA1 ASN 382 HD22 0.02 0.05 0.04 -0.04 7.74 7.80 1dbhA1 VAL 383 H 0.02 0.14 -0.15 -0.55 8.24 7.71 1dbhA1 VAL 383 HA 0.09 -0.00 0.39 -0.75 4.13 3.85 1dbhA1 VAL 383 HB 0.15 0.13 0.11 -0.04 2.12 2.47 1dbhA1 VAL 383 HG13 0.33 0.00 -0.15 -0.04 0.97 1.11 1dbhA1 VAL 383 HG23 0.18 -0.03 -0.04 -0.04 0.95 1.01 1dbhA1 GLN 384 H -0.23 0.47 -0.23 -0.55 8.47 7.94 1dbhA1 GLN 384 HA -0.26 0.06 0.41 -0.75 4.36 3.82 1dbhA1 GLN 384 HB2 -1.88 -0.03 0.06 -0.04 2.15 0.25 1dbhA1 GLN 384 HB3 -0.54 0.04 0.14 -0.04 2.02 1.62 1dbhA1 GLN 384 HG2 -0.34 0.02 -0.27 -0.04 2.40 1.77 1dbhA1 GLN 384 HG3 -0.69 -0.00 0.01 -0.04 2.39 1.67 1dbhA1 GLN 384 HE21 -0.15 -0.02 -0.04 -0.04 6.97 6.72 1dbhA1 GLN 384 HE22 -0.13 0.02 -0.02 -0.04 7.69 7.51 1dbhA1 SER 385 H -0.13 0.54 0.02 -0.55 8.46 8.34 1dbhA1 SER 385 HA -0.07 0.03 0.46 -0.75 4.49 4.16 1dbhA1 SER 385 HB2 -0.04 -0.08 0.05 -0.04 3.95 3.84 1dbhA1 SER 385 HB3 -0.07 -0.03 0.12 -0.04 3.93 3.91 1dbhA1 GLY 386 H -0.01 0.51 -0.31 -0.55 8.43 8.07 1dbhA1 GLY 386 HA2 0.01 -0.05 0.29 -0.51 4.01 3.75 1dbhA1 GLY 386 HA3 0.03 0.03 0.24 -0.51 4.01 3.80 1dbhA1 GLU 388 HA 0.02 -0.09 0.30 -0.75 4.29 3.77 1dbhA1 GLU 388 HB2 -0.03 0.27 0.21 -0.04 2.09 2.50 1dbhA1 GLU 388 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 1dbhA1 GLU 388 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.25 1dbhA1 GLU 388 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1dbhA1 LYS 389 H 0.00 0.61 -0.61 -0.55 8.42 7.87 1dbhA1 LYS 389 HA -0.00 -0.02 0.45 -0.75 4.32 3.99 1dbhA1 LYS 389 HB2 -0.00 0.21 0.15 -0.04 1.87 2.20 1dbhA1 LYS 389 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1dbhA1 LYS 389 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.42 1dbhA1 LYS 389 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1dbhA1 LYS 389 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 1dbhA1 LYS 389 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1dbhA1 LYS 389 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1dbhA1 LYS 389 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1dbhA1 ILE 390 H 0.01 0.47 0.24 -0.55 8.25 8.41 1dbhA1 ILE 390 HA -0.00 0.01 0.45 -0.75 4.18 3.89 1dbhA1 ILE 390 HB 0.01 0.03 -0.02 -0.04 1.89 1.86 1dbhA1 ILE 390 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 1dbhA1 ILE 390 HG13 0.01 0.15 0.12 -0.04 1.21 1.46 1dbhA1 ILE 390 HG23 -0.02 0.00 -0.26 -0.04 0.93 0.60 1dbhA1 ILE 390 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 1dbhA1 CYS 391 H 0.00 0.17 -0.27 -0.55 8.50 7.86 1dbhA1 CYS 391 HA -0.03 0.09 0.44 -0.75 4.58 4.32 1dbhA1 CYS 391 HB2 0.00 0.08 -0.00 -0.04 2.97 3.02 1dbhA1 CYS 391 HB3 -0.02 -0.01 0.01 -0.04 2.97 2.90 1dbhA1 SER 392 H -0.00 0.36 -0.29 -0.55 8.46 7.98 1dbhA1 SER 392 HA -0.00 0.10 0.61 -0.75 4.49 4.44 1dbhA1 SER 392 HB2 -0.00 -0.11 0.07 -0.04 3.95 3.87 1dbhA1 SER 392 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 1dbhA1 LYS 393 H -0.01 0.28 -0.22 -0.55 8.42 7.93 1dbhA1 LYS 393 HA -0.00 -0.02 0.46 -0.75 4.32 4.00 1dbhA1 LYS 393 HB2 -0.01 0.16 0.15 -0.04 1.87 2.12 1dbhA1 LYS 393 HB3 -0.00 -0.15 0.09 -0.04 1.79 1.69 1dbhA1 LYS 393 HG2 -0.00 -0.08 0.10 -0.04 1.46 1.44 1dbhA1 LYS 393 HG3 -0.00 0.24 0.15 -0.04 1.46 1.81 1dbhA1 LYS 393 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.67 1dbhA1 LYS 393 HD3 -0.01 0.14 0.13 -0.04 1.68 1.90 1dbhA1 LYS 393 HE2 0.00 -0.00 0.08 -0.04 2.99 3.03 1dbhA1 LYS 393 HE3 -0.00 -0.05 0.09 -0.04 2.99 2.98 1dbhA1 SER 394 H -0.00 0.09 0.20 -0.55 8.46 8.20 1dbhA1 SER 394 HA -0.00 0.15 0.34 -0.75 4.49 4.23 1dbhA1 SER 394 HB2 0.00 0.03 0.18 -0.04 3.95 4.12 1dbhA1 SER 394 HB3 0.00 -0.07 0.15 -0.04 3.93 3.97 1dbhA1 LEU 395 H -0.00 0.07 -0.05 -0.55 8.37 7.84 1dbhA1 LEU 395 HA -0.00 0.05 0.44 -0.75 4.35 4.08 1dbhA1 LEU 395 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.72 1dbhA1 LEU 395 HB3 0.00 0.09 0.01 -0.04 1.64 1.70 1dbhA1 LEU 395 HG 0.01 -0.08 0.09 -0.04 1.64 1.62 1dbhA1 LEU 395 HD13 0.02 0.01 0.08 -0.04 0.93 1.00 1dbhA1 LEU 395 HD23 0.01 0.01 0.04 -0.04 0.89 0.90 1dbhA1 ALA 396 H -0.02 0.10 -0.14 -0.55 8.40 7.80 1dbhA1 ALA 396 HA -0.06 0.03 0.41 -0.75 4.34 3.97 1dbhA1 ALA 396 HB3 -0.04 0.06 0.10 -0.04 1.41 1.49 1dbhA1 LYS 397 H -0.02 0.64 -0.21 -0.55 8.42 8.27 1dbhA1 LYS 397 HA -0.02 0.03 0.36 -0.75 4.32 3.94 1dbhA1 LYS 397 HB2 -0.01 0.18 -0.06 -0.04 1.87 1.95 1dbhA1 LYS 397 HB3 -0.01 0.03 0.04 -0.04 1.79 1.82 1dbhA1 LYS 397 HG2 -0.00 -0.07 -0.11 -0.04 1.46 1.24 1dbhA1 LYS 397 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1dbhA1 LYS 397 HD2 -0.00 0.12 -0.02 -0.04 1.69 1.75 1dbhA1 LYS 397 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.53 1dbhA1 LYS 397 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1dbhA1 LYS 397 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1dbhA1 ARG 398 H -0.01 0.48 -0.27 -0.55 8.46 8.10 1dbhA1 ARG 398 HA -0.01 0.00 0.48 -0.75 4.34 4.07 1dbhA1 ARG 398 HB2 -0.01 0.14 0.22 -0.04 1.90 2.21 1dbhA1 ARG 398 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.73 1dbhA1 ARG 398 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 1dbhA1 ARG 398 HG3 -0.00 -0.02 0.03 -0.04 1.67 1.64 1dbhA1 ARG 398 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1dbhA1 ARG 398 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1dbhA1 ARG 399 H -0.03 0.57 0.01 -0.55 8.46 8.46 1dbhA1 ARG 399 HA -0.04 -0.01 0.47 -0.75 4.34 4.00 1dbhA1 ARG 399 HB2 -0.08 0.12 0.23 -0.04 1.90 2.14 1dbhA1 ARG 399 HB3 -0.09 -0.00 0.02 -0.04 1.80 1.69 1dbhA1 ARG 399 HG2 -0.07 -0.06 0.03 -0.04 1.67 1.52 1dbhA1 ARG 399 HG3 -0.04 0.11 0.06 -0.04 1.67 1.76 1dbhA1 ARG 399 HD2 -0.03 -0.10 -0.04 -0.04 3.22 3.00 1dbhA1 ARG 399 HD3 -0.06 0.00 -0.07 -0.04 3.22 3.04 1dbhA1 LEU 400 H -0.05 0.72 0.01 -0.55 8.37 8.50 1dbhA1 LEU 400 HA -0.00 0.02 0.32 -0.75 4.35 3.93 1dbhA1 LEU 400 HB2 -0.01 0.10 0.07 -0.04 1.64 1.76 1dbhA1 LEU 400 HB3 0.04 -0.05 -0.05 -0.04 1.64 1.54 1dbhA1 LEU 400 HG -0.13 0.07 0.02 -0.04 1.64 1.56 1dbhA1 LEU 400 HD13 -0.08 -0.00 -0.09 -0.04 0.93 0.71 1dbhA1 LEU 400 HD23 -0.49 -0.02 -0.05 -0.04 0.89 0.29 1dbhA1 SER 401 H 0.02 0.46 -0.27 -0.55 8.46 8.12 1dbhA1 SER 401 HA 0.03 -0.03 0.42 -0.75 4.49 4.16 1dbhA1 SER 401 HB2 0.01 0.02 0.14 -0.04 3.95 4.07 1dbhA1 SER 401 HB3 -0.00 0.11 0.17 -0.04 3.93 4.17 1dbhA1 GLU 402 H -0.00 0.41 -0.35 -0.55 8.60 8.12 1dbhA1 GLU 402 HA -0.04 -0.04 0.42 -0.75 4.29 3.87 1dbhA1 GLU 402 HB2 -0.03 0.00 0.17 -0.04 2.09 2.19 1dbhA1 GLU 402 HB3 -0.03 0.28 0.29 -0.04 1.99 2.49 1dbhA1 GLU 402 HG2 -0.06 0.04 -0.22 -0.04 2.34 2.06 1dbhA1 GLU 402 HG3 -0.06 -0.07 0.03 -0.04 2.34 2.20 1dbhA1 SER 403 H 0.06 0.44 -0.15 -0.55 8.46 8.26 1dbhA1 SER 403 HA -0.04 0.16 0.78 -0.75 4.49 4.64 1dbhA1 SER 403 HB2 0.18 0.01 0.07 -0.04 3.95 4.17 1dbhA1 SER 403 HB3 0.06 -0.04 0.16 -0.04 3.93 4.07 1dbhA1 ALA 404 H -0.02 0.33 -0.60 -0.55 8.40 7.56 1dbhA1 ALA 404 HA -0.48 0.07 0.41 -0.75 4.34 3.58 1dbhA1 ALA 404 HB3 -0.06 0.05 0.07 -0.04 1.41 1.44 1dbhA1 ALA 418 HA -0.00 -0.08 0.24 -0.75 4.34 3.75 1dbhA1 ALA 418 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1dbhA1 ILE 419 H -0.00 0.16 0.07 -0.55 8.25 7.93 1dbhA1 ILE 419 HA 0.02 0.13 0.52 -0.75 4.18 4.10 1dbhA1 ILE 419 HB -0.01 -0.02 0.05 -0.04 1.89 1.86 1dbhA1 ILE 419 HG12 0.02 0.08 0.00 -0.04 1.49 1.56 1dbhA1 ILE 419 HG13 0.01 0.01 0.05 -0.04 1.21 1.24 1dbhA1 ILE 419 HG23 -0.03 0.00 0.12 -0.04 0.93 0.98 1dbhA1 ILE 419 HD13 -0.00 -0.00 0.04 -0.04 0.88 0.88 1dbhA1 LYS 420 H -0.01 0.14 -0.79 -0.55 8.42 7.20 1dbhA1 LYS 420 HA -0.04 0.06 0.35 -0.75 4.32 3.95 1dbhA1 LYS 420 HB2 -0.02 0.05 -0.02 -0.04 1.87 1.84 1dbhA1 LYS 420 HB3 -0.03 0.01 -0.04 -0.04 1.79 1.69 1dbhA1 LYS 420 HG2 -0.02 0.00 -0.01 -0.04 1.46 1.39 1dbhA1 LYS 420 HG3 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1dbhA1 LYS 420 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.65 1dbhA1 LYS 420 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1dbhA1 LYS 420 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1dbhA1 LYS 420 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.95 1dbhA1 LYS 421 H -0.02 0.21 -0.29 -0.55 8.42 7.77 1dbhA1 LYS 421 HA -0.07 0.09 0.31 -0.75 4.32 3.89 1dbhA1 LYS 421 HB2 -0.03 0.07 0.06 -0.04 1.87 1.92 1dbhA1 LYS 421 HB3 -0.17 0.02 0.06 -0.04 1.79 1.66 1dbhA1 LYS 421 HG2 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1dbhA1 LYS 421 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 1dbhA1 LYS 421 HD2 0.01 0.05 0.04 -0.04 1.69 1.74 1dbhA1 LYS 421 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 1dbhA1 LYS 421 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1dbhA1 LYS 421 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 1dbhA1 ASN 423 HA -0.21 -0.14 0.34 -0.75 4.76 4.00 1dbhA1 ASN 423 HB2 -0.09 0.10 0.02 -0.04 2.88 2.87 1dbhA1 ASN 423 HB3 -0.11 -0.03 -0.00 -0.04 2.79 2.60 1dbhA1 ASN 423 HD21 -0.06 -0.07 -0.00 -0.04 7.03 6.86 1dbhA1 ASN 423 HD22 -0.06 0.06 -0.05 -0.04 7.74 7.64 1dbhA1 GLU 424 H -0.10 0.47 -1.31 -0.55 8.60 7.12 1dbhA1 GLU 424 HA -0.09 0.00 0.45 -0.75 4.29 3.90 1dbhA1 GLU 424 HB2 -0.06 0.28 0.13 -0.04 2.09 2.39 1dbhA1 GLU 424 HB3 -0.08 0.03 0.05 -0.04 1.99 1.95 1dbhA1 GLU 424 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 1dbhA1 GLU 424 HG3 -0.04 -0.04 0.04 -0.04 2.34 2.26 1dbhA1 ILE 425 H -0.17 0.48 0.30 -0.55 8.25 8.31 1dbhA1 ILE 425 HA -0.22 0.11 0.55 -0.75 4.18 3.87 1dbhA1 ILE 425 HB -0.21 -0.02 -0.03 -0.04 1.89 1.58 1dbhA1 ILE 425 HG12 -0.18 -0.03 -0.04 -0.04 1.49 1.20 1dbhA1 ILE 425 HG13 -0.18 0.30 0.06 -0.04 1.21 1.35 1dbhA1 ILE 425 HG23 -0.86 -0.01 -0.19 -0.04 0.93 -0.17 1dbhA1 ILE 425 HD13 -0.29 -0.02 -0.06 -0.04 0.88 0.47 1dbhA1 GLN 426 H -0.32 0.15 -0.16 -0.55 8.47 7.59 1dbhA1 GLN 426 HA -0.54 0.10 0.37 -0.75 4.36 3.53 1dbhA1 GLN 426 HB2 -0.67 -0.06 0.08 -0.04 2.15 1.46 1dbhA1 GLN 426 HB3 -0.46 0.11 0.06 -0.04 2.02 1.68 1dbhA1 GLN 426 HG2 -0.86 0.05 -0.02 -0.04 2.40 1.53 1dbhA1 GLN 426 HG3 -2.09 0.03 0.03 -0.04 2.39 0.32 1dbhA1 GLN 426 HE21 -0.44 -0.06 -0.03 -0.04 6.97 6.39 1dbhA1 GLN 426 HE22 -0.64 0.05 -0.05 -0.04 7.69 7.01 1dbhA1 LYS 427 H -0.20 0.33 -0.48 -0.55 8.42 7.52 1dbhA1 LYS 427 HA -0.12 0.08 0.56 -0.75 4.32 4.09 1dbhA1 LYS 427 HB2 -0.12 0.02 0.10 -0.04 1.87 1.83 1dbhA1 LYS 427 HB3 -0.09 0.10 0.10 -0.04 1.79 1.85 1dbhA1 LYS 427 HG2 -0.04 -0.02 0.06 -0.04 1.46 1.42 1dbhA1 LYS 427 HG3 -0.06 -0.05 0.10 -0.04 1.46 1.41 1dbhA1 LYS 427 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.58 1dbhA1 LYS 427 HD3 -0.05 0.03 -0.00 -0.04 1.68 1.61 1dbhA1 LYS 427 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 1dbhA1 LYS 427 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 1dbhA1 ASN 428 H -0.11 0.32 -0.83 -0.55 8.53 7.36 1dbhA1 ASN 428 HA 0.02 0.20 1.08 -0.75 4.76 5.31 1dbhA1 ASN 428 HB2 0.01 0.13 -0.02 -0.04 2.88 2.95 1dbhA1 ASN 428 HB3 0.04 0.13 0.06 -0.04 2.79 2.98 1dbhA1 ASN 428 HD21 0.15 -0.05 0.08 -0.04 7.03 7.18 1dbhA1 ASN 428 HD22 0.19 0.09 0.04 -0.04 7.74 8.02 1dbhA1 ILE 429 H -0.04 0.51 -0.36 -0.55 8.25 7.81 1dbhA1 ILE 429 HA 0.18 0.13 0.82 -0.75 4.18 4.56 1dbhA1 ILE 429 HB 0.01 0.05 0.08 -0.04 1.89 2.00 1dbhA1 ILE 429 HG12 0.08 -0.05 -0.19 -0.04 1.49 1.28 1dbhA1 ILE 429 HG13 -0.15 0.18 -0.29 -0.04 1.21 0.91 1dbhA1 ILE 429 HG23 0.29 -0.03 -0.35 -0.04 0.93 0.79 1dbhA1 ILE 429 HD13 -0.16 -0.03 -0.20 -0.04 0.88 0.45 1dbhA1 ASP 430 H 0.14 0.87 0.27 -0.55 8.40 9.12 1dbhA1 ASP 430 HA 0.09 0.06 0.70 -0.75 4.63 4.73 1dbhA1 ASP 430 HB2 0.06 0.03 0.03 -0.04 2.71 2.79 1dbhA1 ASP 430 HB3 0.08 0.03 0.13 -0.04 2.70 2.90 1dbhA1 GLY 431 H 0.09 0.10 0.19 -0.55 8.43 8.26 1dbhA1 GLY 431 HA2 0.08 0.02 0.34 -0.51 4.01 3.94 1dbhA1 GLY 431 HA3 0.07 0.08 0.43 -0.51 4.01 4.07 1dbhA1 TRP 432 H 0.27 0.03 -0.04 -0.55 7.97 7.68 1dbhA1 TRP 432 HA -0.01 0.06 0.37 -0.75 4.62 4.29 1dbhA1 TRP 432 HB2 -0.03 0.10 -0.01 -0.04 3.23 3.25 1dbhA1 TRP 432 HB3 -0.02 -0.06 0.02 -0.04 3.23 3.13 1dbhA1 TRP 432 HD1 -0.02 -0.06 -0.33 -0.04 7.22 6.76 1dbhA1 TRP 432 HE1 -0.04 0.20 -0.56 -0.04 10.20 9.76 1dbhA1 TRP 432 HE3 -0.06 0.01 -0.10 -0.04 7.59 7.39 1dbhA1 TRP 432 HZ2 -0.13 0.08 -0.17 -0.04 7.44 7.18 1dbhA1 TRP 432 HZ3 -0.11 -0.00 -0.11 -0.04 7.13 6.87 1dbhA1 TRP 432 HH2 -0.19 -0.01 -0.11 -0.04 7.19 6.83 1dbhA1 GLU 433 H -1.12 0.18 0.14 -0.55 8.60 7.25 1dbhA1 GLU 433 HA -0.16 0.15 0.86 -0.75 4.29 4.39 1dbhA1 GLU 433 HB2 -0.35 -0.01 -0.00 -0.04 2.09 1.69 1dbhA1 GLU 433 HB3 -0.16 -0.07 0.05 -0.04 1.99 1.78 1dbhA1 GLU 433 HG2 -0.08 0.01 -0.13 -0.04 2.34 2.09 1dbhA1 GLU 433 HG3 -0.15 0.14 -0.27 -0.04 2.34 2.02 1dbhA1 GLY 434 H -0.08 0.05 0.10 -0.55 8.43 7.96 1dbhA1 GLY 434 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 1dbhA1 GLY 434 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 1dbhA1 LYS 435 H 0.13 0.08 0.11 -0.55 8.42 8.18 1dbhA1 LYS 435 HA 0.18 0.07 0.49 -0.75 4.32 4.29 1dbhA1 LYS 435 HB2 0.15 0.09 0.03 -0.04 1.87 2.10 1dbhA1 LYS 435 HB3 0.11 -0.08 0.12 -0.04 1.79 1.90 1dbhA1 LYS 435 HG2 0.08 -0.01 -0.01 -0.04 1.46 1.48 1dbhA1 LYS 435 HG3 0.09 -0.05 0.03 -0.04 1.46 1.50 1dbhA1 LYS 435 HD2 0.07 0.10 0.04 -0.04 1.69 1.86 1dbhA1 LYS 435 HD3 0.06 -0.03 0.02 -0.04 1.68 1.68 1dbhA1 LYS 435 HE2 0.04 -0.02 0.01 -0.04 2.99 2.98 1dbhA1 LYS 435 HE3 0.05 -0.05 0.01 -0.04 2.99 2.96 1dbhA1 ASP 436 H 0.12 0.05 0.10 -0.55 8.40 8.12 1dbhA1 ASP 436 HA 0.05 0.17 0.37 -0.75 4.63 4.46 1dbhA1 ASP 436 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.72 1dbhA1 ASP 436 HB3 -0.12 -0.13 0.10 -0.04 2.70 2.51 1dbhA1 ILE 437 H -0.29 0.15 0.12 -0.55 8.25 7.69 1dbhA1 ILE 437 HA -0.03 0.17 0.31 -0.75 4.18 3.88 1dbhA1 ILE 437 HB -0.36 -0.01 0.02 -0.04 1.89 1.50 1dbhA1 ILE 437 HG12 -0.15 0.09 -0.06 -0.04 1.49 1.33 1dbhA1 ILE 437 HG13 -0.78 -0.06 0.05 -0.04 1.21 0.39 1dbhA1 ILE 437 HG23 -0.83 0.01 -0.16 -0.04 0.93 -0.09 1dbhA1 ILE 437 HD13 -0.60 0.01 -0.13 -0.04 0.88 0.11 1dbhA1 GLY 438 H -0.12 0.05 -0.13 -0.55 8.43 7.68 1dbhA1 GLY 438 HA2 -0.04 0.21 0.40 -0.51 4.01 4.07 1dbhA1 GLY 438 HA3 -0.05 0.03 0.28 -0.51 4.01 3.76 1dbhA1 GLN 439 H 0.01 0.19 -0.72 -0.55 8.47 7.40 1dbhA1 GLN 439 HA 0.03 0.15 0.57 -0.75 4.36 4.36 1dbhA1 GLN 439 HB2 0.06 -0.01 0.02 -0.04 2.15 2.18 1dbhA1 GLN 439 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 1dbhA1 GLN 439 HG2 0.02 0.03 -0.08 -0.04 2.40 2.33 1dbhA1 GLN 439 HG3 0.03 -0.10 0.01 -0.04 2.39 2.29 1dbhA1 GLN 439 HE21 0.02 -0.00 0.01 -0.04 6.97 6.96 1dbhA1 GLN 439 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1dbhA1 CYS 440 H 0.03 -0.01 -0.45 -0.55 8.50 7.52 1dbhA1 CYS 440 HA 0.07 0.06 0.37 -0.75 4.58 4.32 1dbhA1 CYS 440 HB2 0.15 -0.01 0.10 -0.04 2.97 3.16 1dbhA1 CYS 440 HB3 0.13 0.10 -0.13 -0.04 2.97 3.03 1dbhA1 CYS 441 H 0.02 0.16 0.16 -0.55 8.50 8.29 1dbhA1 CYS 441 HA 0.08 0.14 0.93 -0.75 4.58 4.97 1dbhA1 CYS 441 HB2 -0.06 0.15 -0.01 -0.04 2.97 3.01 1dbhA1 CYS 441 HB3 0.18 -0.12 0.08 -0.04 2.97 3.07 1dbhA1 ASN 442 H 0.11 -0.03 0.21 -0.55 8.53 8.28 1dbhA1 ASN 442 HA 0.06 0.23 0.93 -0.75 4.76 5.23 1dbhA1 ASN 442 HB2 0.06 0.00 0.01 -0.04 2.88 2.91 1dbhA1 ASN 442 HB3 0.05 0.02 0.06 -0.04 2.79 2.87 1dbhA1 ASN 442 HD21 0.04 0.03 -0.18 -0.04 7.03 6.89 1dbhA1 ASN 442 HD22 0.05 0.01 -0.10 -0.04 7.74 7.66 1dbhA1 GLU 443 H 0.17 -0.07 0.24 -0.55 8.60 8.40 1dbhA1 GLU 443 HA 0.14 0.20 0.67 -0.75 4.29 4.54 1dbhA1 GLU 443 HB2 0.05 0.09 -0.27 -0.04 2.09 1.92 1dbhA1 GLU 443 HB3 0.05 -0.07 -0.07 -0.04 1.99 1.86 1dbhA1 GLU 443 HG2 -0.01 0.14 -0.20 -0.04 2.34 2.24 1dbhA1 GLU 443 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1dbhA1 PHE 444 H 0.15 0.25 0.13 -0.55 8.34 8.32 1dbhA1 PHE 444 HA -0.57 0.10 0.91 -0.75 4.62 4.31 1dbhA1 PHE 444 HB2 -0.16 -0.08 0.00 -0.04 3.15 2.87 1dbhA1 PHE 444 HB3 -0.13 0.02 0.15 -0.04 3.06 3.06 1dbhA1 PHE 444 HD2 -1.08 -0.03 -0.08 -0.04 7.28 6.05 1dbhA1 PHE 444 HE2 -0.13 -0.05 -0.06 -0.04 7.38 7.09 1dbhA1 PHE 444 HZ -0.07 0.05 -0.05 -0.04 7.32 7.21 1dbhA1 ILE 445 H -0.68 0.67 0.34 -0.55 8.25 8.03 1dbhA1 ILE 445 HA -0.39 0.19 0.66 -0.75 4.18 3.89 1dbhA1 ILE 445 HB -0.34 0.07 -0.09 -0.04 1.89 1.49 1dbhA1 ILE 445 HG12 -0.15 0.03 -0.23 -0.04 1.49 1.10 1dbhA1 ILE 445 HG13 -0.15 -0.16 -0.30 -0.04 1.21 0.56 1dbhA1 ILE 445 HG23 -0.28 0.01 -0.03 -0.04 0.93 0.60 1dbhA1 ILE 445 HD13 -0.06 0.03 -0.27 -0.04 0.88 0.53 1dbhA1 GLU 447 HA -0.14 0.25 0.53 -0.75 4.29 4.17 1dbhA1 GLU 447 HB2 0.47 -0.08 0.09 -0.04 2.09 2.53 1dbhA1 GLU 447 HB3 0.14 -0.02 0.15 -0.04 1.99 2.22 1dbhA1 GLU 447 HG2 -0.00 -0.03 -0.21 -0.04 2.34 2.06 1dbhA1 GLU 447 HG3 -0.55 0.05 -0.08 -0.04 2.34 1.72 1dbhA1 GLY 448 H 0.11 0.35 0.27 -0.55 8.43 8.61 1dbhA1 GLY 448 HA2 0.10 0.15 0.78 -0.51 4.01 4.53 1dbhA1 GLY 448 HA3 0.44 -0.01 0.36 -0.51 4.01 4.29 1dbhA1 THR 449 H 0.22 0.17 0.23 -0.55 8.28 8.35 1dbhA1 THR 449 HA 0.04 0.30 1.11 -0.75 4.39 5.08 1dbhA1 THR 449 HB 0.11 -0.08 0.10 -0.04 4.32 4.41 1dbhA1 THR 449 HG23 0.09 0.02 -0.14 -0.04 1.22 1.15 1dbhA1 LEU 450 H -0.01 0.65 0.32 -0.55 8.37 8.79 1dbhA1 LEU 450 HA -0.05 0.18 0.81 -0.75 4.35 4.54 1dbhA1 LEU 450 HB2 -0.08 0.01 -0.09 -0.04 1.64 1.44 1dbhA1 LEU 450 HB3 -0.03 -0.08 -0.00 -0.04 1.64 1.49 1dbhA1 LEU 450 HG -0.77 -0.05 -0.57 -0.04 1.64 0.21 1dbhA1 LEU 450 HD13 -1.17 -0.00 -0.18 -0.04 0.93 -0.46 1dbhA1 LEU 450 HD23 -0.43 0.03 -0.06 -0.04 0.89 0.38 1dbhA1 THR 451 H -0.04 0.69 0.38 -0.55 8.28 8.76 1dbhA1 THR 451 HA -0.04 0.09 1.02 -0.75 4.39 4.70 1dbhA1 THR 451 HB -0.05 0.02 0.13 -0.04 4.32 4.38 1dbhA1 THR 451 HG23 -0.07 -0.00 -0.28 -0.04 1.22 0.83 1dbhA1 ARG 452 H -0.16 0.17 0.07 -0.55 8.46 7.98 1dbhA1 ARG 452 HA -0.73 0.24 0.78 -0.75 4.34 3.88 1dbhA1 ARG 452 HB2 -0.59 0.02 0.02 -0.04 1.90 1.31 1dbhA1 ARG 452 HB3 -0.24 -0.07 0.14 -0.04 1.80 1.59 1dbhA1 ARG 452 HG2 -0.27 -0.05 -0.41 -0.04 1.67 0.90 1dbhA1 ARG 452 HG3 -0.58 0.09 -0.06 -0.04 1.67 1.07 1dbhA1 ARG 452 HD2 -0.24 0.01 -0.07 -0.04 3.22 2.88 1dbhA1 ARG 452 HD3 -0.14 -0.05 -0.07 -0.04 3.22 2.93 1dbhA1 VAL 453 H -0.38 0.61 0.30 -0.55 8.24 8.22 1dbhA1 VAL 453 HA -0.14 0.00 0.35 -0.75 4.13 3.59 1dbhA1 VAL 453 HB -0.28 -0.04 0.20 -0.04 2.12 1.96 1dbhA1 VAL 453 HG13 -0.06 -0.00 -0.11 -0.04 0.97 0.76 1dbhA1 VAL 453 HG23 -0.45 0.02 -0.10 -0.04 0.95 0.38 1dbhA1 GLY 454 H -0.09 0.21 0.25 -0.55 8.43 8.25 1dbhA1 GLY 454 HA2 -0.06 -0.04 0.35 -0.51 4.01 3.75 1dbhA1 GLY 454 HA3 -0.08 0.17 0.87 -0.51 4.01 4.45 1dbhA1 ALA 455 H -0.13 0.72 -0.01 -0.55 8.40 8.44 1dbhA1 ALA 455 HA -0.07 0.08 0.60 -0.75 4.34 4.20 1dbhA1 ALA 455 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.34 1dbhA1 LYS 456 H -0.08 0.08 0.17 -0.55 8.42 8.04 1dbhA1 LYS 456 HA -0.16 0.19 0.73 -0.75 4.32 4.33 1dbhA1 LYS 456 HB2 -0.52 0.02 0.01 -0.04 1.87 1.34 1dbhA1 LYS 456 HB3 -0.25 0.01 0.08 -0.04 1.79 1.59 1dbhA1 LYS 456 HG2 -0.07 -0.08 0.19 -0.04 1.46 1.46 1dbhA1 LYS 456 HG3 -0.07 0.02 0.06 -0.04 1.46 1.42 1dbhA1 LYS 456 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.56 1dbhA1 LYS 456 HD3 -0.08 0.07 -0.14 -0.04 1.68 1.49 1dbhA1 LYS 456 HE2 -0.04 0.01 0.05 -0.04 2.99 2.98 1dbhA1 LYS 456 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.93 1dbhA1 HIS 457 H -0.01 0.10 0.09 -0.55 8.41 8.04 1dbhA1 HIS 457 HA 0.01 0.20 1.03 -0.75 4.63 5.12 1dbhA1 HIS 457 HB2 0.02 -0.02 0.06 -0.04 3.26 3.28 1dbhA1 HIS 457 HB3 0.03 0.09 0.02 -0.04 3.20 3.29 1dbhA1 HIS 457 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 1dbhA1 HIS 457 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 1dbhA1 GLU 458 H 0.10 0.12 0.14 -0.55 8.60 8.41 1dbhA1 GLU 458 HA 0.03 -0.03 0.49 -0.75 4.29 4.03 1dbhA1 GLU 458 HB2 0.06 0.08 -0.03 -0.04 2.09 2.16 1dbhA1 GLU 458 HB3 0.05 -0.03 0.08 -0.04 1.99 2.04 1dbhA1 GLU 458 HG2 0.08 -0.01 0.10 -0.04 2.34 2.47 1dbhA1 GLU 458 HG3 0.10 -0.03 0.17 -0.04 2.34 2.54 1dbhA1 ARG 459 H 0.06 0.19 0.42 -0.55 8.46 8.56 1dbhA1 ARG 459 HA 0.13 0.20 1.03 -0.75 4.34 4.94 1dbhA1 ARG 459 HB2 0.10 -0.10 0.10 -0.04 1.90 1.96 1dbhA1 ARG 459 HB3 0.10 0.09 0.10 -0.04 1.80 2.04 1dbhA1 ARG 459 HG2 0.08 0.08 -0.04 -0.04 1.67 1.75 1dbhA1 ARG 459 HG3 0.03 -0.10 0.11 -0.04 1.67 1.67 1dbhA1 ARG 459 HD2 0.07 -0.04 -0.04 -0.04 3.22 3.16 1dbhA1 ARG 459 HD3 0.05 0.02 -0.18 -0.04 3.22 3.07 1dbhA1 HIS 460 H 0.25 0.39 0.31 -0.55 8.41 8.82 1dbhA1 HIS 460 HA 0.02 0.14 0.78 -0.75 4.63 4.82 1dbhA1 HIS 460 HB2 0.23 -0.05 0.06 -0.04 3.26 3.46 1dbhA1 HIS 460 HB3 0.08 -0.09 0.01 -0.04 3.20 3.16 1dbhA1 HIS 460 HD2 -1.10 -0.05 -0.21 -0.04 6.97 5.57 1dbhA1 HIS 460 HE1 -0.05 0.00 -0.14 -0.04 7.75 7.52 1dbhA1 ILE 461 H -0.53 0.74 0.38 -0.55 8.25 8.29 1dbhA1 ILE 461 HA -0.07 0.42 1.34 -0.75 4.18 5.11 1dbhA1 ILE 461 HB -0.13 -0.11 -0.04 -0.04 1.89 1.57 1dbhA1 ILE 461 HG12 -0.06 0.01 -0.23 -0.04 1.49 1.18 1dbhA1 ILE 461 HG13 -0.12 0.04 -0.52 -0.04 1.21 0.57 1dbhA1 ILE 461 HG23 0.01 0.02 -0.34 -0.04 0.93 0.58 1dbhA1 ILE 461 HD13 -0.38 -0.03 -0.19 -0.04 0.88 0.23 1dbhA1 PHE 462 H 0.29 0.72 0.35 -0.55 8.34 9.15 1dbhA1 PHE 462 HA 0.19 0.10 0.95 -0.75 4.62 5.10 1dbhA1 PHE 462 HB2 0.34 0.02 0.14 -0.04 3.15 3.62 1dbhA1 PHE 462 HB3 0.46 -0.04 -0.02 -0.04 3.06 3.42 1dbhA1 PHE 462 HD2 0.03 0.06 -0.07 -0.04 7.28 7.26 1dbhA1 PHE 462 HE2 -0.20 -0.03 -0.13 -0.04 7.38 6.98 1dbhA1 PHE 462 HZ -0.48 -0.03 -0.11 -0.04 7.32 6.66 1dbhA1 LEU 463 H -0.02 0.21 0.20 -0.55 8.37 8.21 1dbhA1 LEU 463 HA 0.20 0.36 0.99 -0.75 4.35 5.15 1dbhA1 LEU 463 HB2 0.08 -0.00 -0.03 -0.04 1.64 1.64 1dbhA1 LEU 463 HB3 -0.29 -0.14 0.14 -0.04 1.64 1.31 1dbhA1 LEU 463 HG 0.22 -0.02 -0.12 -0.04 1.64 1.68 1dbhA1 LEU 463 HD13 -0.16 -0.02 -0.15 -0.04 0.93 0.56 1dbhA1 LEU 463 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.73 1dbhA1 PHE 464 H 0.34 1.14 0.35 -0.55 8.34 9.62 1dbhA1 PHE 464 HA 0.06 0.08 1.10 -0.75 4.62 5.11 1dbhA1 PHE 464 HB2 0.10 -0.04 0.14 -0.04 3.15 3.31 1dbhA1 PHE 464 HB3 0.10 -0.12 0.23 -0.04 3.06 3.22 1dbhA1 PHE 464 HD2 0.19 0.17 -0.25 -0.04 7.28 7.35 1dbhA1 PHE 464 HE2 0.13 -0.01 -0.19 -0.04 7.38 7.26 1dbhA1 PHE 464 HZ -0.15 -0.02 -0.15 -0.04 7.32 6.96 1dbhA1 ASP 465 H 0.17 0.35 0.27 -0.55 8.40 8.64 1dbhA1 ASP 465 HA 0.05 0.15 0.40 -0.75 4.63 4.48 1dbhA1 ASP 465 HB2 0.05 0.10 0.10 -0.04 2.71 2.92 1dbhA1 ASP 465 HB3 0.04 0.04 0.10 -0.04 2.70 2.84 1dbhA1 GLY 466 H 0.19 -0.12 -0.19 -0.55 8.43 7.76 1dbhA1 GLY 466 HA2 0.10 0.25 0.94 -0.51 4.01 4.80 1dbhA1 GLY 466 HA3 0.10 0.19 0.34 -0.51 4.01 4.13 1dbhA1 LEU 467 H 0.22 -0.02 -0.19 -0.55 8.37 7.84 1dbhA1 LEU 467 HA 0.04 0.43 0.77 -0.75 4.35 4.84 1dbhA1 LEU 467 HB2 0.04 -0.13 -0.08 -0.04 1.64 1.42 1dbhA1 LEU 467 HB3 0.00 0.06 -0.00 -0.04 1.64 1.66 1dbhA1 LEU 467 HG -0.06 -0.02 -0.60 -0.04 1.64 0.91 1dbhA1 LEU 467 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.66 1dbhA1 LEU 467 HD23 -0.58 0.03 -0.13 -0.04 0.89 0.16 1dbhA1 ILE 469 HA -0.01 -0.06 0.50 -0.75 4.18 3.86 1dbhA1 ILE 469 HB 0.40 -0.07 0.12 -0.04 1.89 2.29 1dbhA1 ILE 469 HG12 0.08 -0.04 -0.02 -0.04 1.49 1.47 1dbhA1 ILE 469 HG13 0.24 0.06 -0.58 -0.04 1.21 0.89 1dbhA1 ILE 469 HG23 0.20 -0.01 -0.20 -0.04 0.93 0.88 1dbhA1 ILE 469 HD13 0.34 -0.02 -0.14 -0.04 0.88 1.02 1dbhA1 CYS 470 H -0.10 0.78 0.40 -0.55 8.50 9.03 1dbhA1 CYS 470 HA 0.04 0.26 0.96 -0.75 4.58 5.08 1dbhA1 CYS 470 HB2 -0.12 -0.21 0.31 -0.04 2.97 2.90 1dbhA1 CYS 470 HB3 0.04 0.00 0.05 -0.04 2.97 3.02 1dbhA1 CYS 471 H 0.13 0.97 0.40 -0.55 8.50 9.45 1dbhA1 CYS 471 HA 0.14 0.21 1.11 -0.75 4.58 5.28 1dbhA1 CYS 471 HB2 0.29 0.01 -0.04 -0.04 2.97 3.19 1dbhA1 CYS 471 HB3 0.35 -0.09 -0.03 -0.04 2.97 3.16 1dbhA1 LYS 472 H 0.20 0.55 0.36 -0.55 8.42 8.97 1dbhA1 LYS 472 HA 0.15 0.16 0.95 -0.75 4.32 4.83 1dbhA1 LYS 472 HB2 0.09 0.00 0.01 -0.04 1.87 1.94 1dbhA1 LYS 472 HB3 0.09 0.00 0.14 -0.04 1.79 1.98 1dbhA1 LYS 472 HG2 0.01 0.11 -0.29 -0.04 1.46 1.25 1dbhA1 LYS 472 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1dbhA1 LYS 472 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.65 1dbhA1 LYS 472 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.60 1dbhA1 LYS 472 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1dbhA1 LYS 472 HE3 -0.10 0.06 -0.06 -0.04 2.99 2.85 1dbhA1 SER 473 H 0.11 0.20 0.20 -0.55 8.46 8.43 1dbhA1 SER 473 HA -0.10 0.18 0.81 -0.75 4.49 4.62 1dbhA1 SER 473 HB2 0.07 0.01 0.10 -0.04 3.95 4.09 1dbhA1 SER 473 HB3 0.01 0.02 0.20 -0.04 3.93 4.12 1dbhA1 ASN 474 H -0.13 0.92 0.40 -0.55 8.53 9.16 1dbhA1 ASN 474 HA -0.05 0.14 0.82 -0.75 4.76 4.92 1dbhA1 ASN 474 HB2 -0.03 0.16 -0.01 -0.04 2.88 2.96 1dbhA1 ASN 474 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.81 1dbhA1 ASN 474 HD21 0.02 -0.06 -0.14 -0.04 7.03 6.81 1dbhA1 ASN 474 HD22 0.02 0.07 -0.23 -0.04 7.74 7.56 1dbhA1 HIS 475 H -0.04 0.02 -0.10 -0.55 8.41 7.74 1dbhA1 HIS 475 HA -0.12 0.05 0.47 -0.75 4.63 4.27 1dbhA1 HIS 475 HB2 -0.22 -0.00 0.14 -0.04 3.26 3.14 1dbhA1 HIS 475 HB3 -0.11 -0.01 0.11 -0.04 3.20 3.15 1dbhA1 HIS 475 HD2 -0.05 -0.01 -0.10 -0.04 6.97 6.77 1dbhA1 HIS 475 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67 1dbhA1 GLY 476 H -0.38 0.15 0.20 -0.55 8.43 7.85 1dbhA1 GLY 476 HA2 -0.28 -0.03 0.36 -0.51 4.01 3.54 1dbhA1 GLY 476 HA3 -0.28 0.04 0.44 -0.51 4.01 3.71 1dbhA1 GLN 477 H -0.10 0.37 -0.60 -0.55 8.47 7.60 1dbhA1 GLN 477 HA -0.06 0.04 0.50 -0.75 4.36 4.09 1dbhA1 GLN 477 HB2 -0.05 0.08 0.02 -0.04 2.15 2.16 1dbhA1 GLN 477 HB3 -0.04 0.00 0.04 -0.04 2.02 1.98 1dbhA1 GLN 477 HG2 -0.05 -0.04 -0.07 -0.04 2.40 2.21 1dbhA1 GLN 477 HG3 -0.06 0.04 -0.22 -0.04 2.39 2.11 1dbhA1 GLN 477 HE21 -0.10 -0.04 0.02 -0.04 6.97 6.81 1dbhA1 GLN 477 HE22 -0.06 0.00 -0.01 -0.04 7.69 7.58 1dbhA1 PRO 478 HA -0.03 0.03 0.49 -0.51 4.44 4.42 1dbhA1 PRO 478 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 1dbhA1 PRO 478 HB3 -0.02 0.00 0.11 -0.04 2.02 2.06 1dbhA1 PRO 478 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1dbhA1 PRO 478 HG3 -0.02 -0.01 0.07 -0.04 2.03 2.03 1dbhA1 PRO 478 HD2 -0.03 0.05 0.22 -0.04 3.68 3.88 1dbhA1 PRO 478 HD3 -0.03 0.14 0.20 -0.04 3.65 3.91 1dbhA1 ARG 479 H -0.02 0.17 0.19 -0.55 8.46 8.24 1dbhA1 ARG 479 HA -0.01 0.15 0.86 -0.75 4.34 4.58 1dbhA1 ARG 479 HB2 -0.02 -0.06 -0.00 -0.04 1.90 1.78 1dbhA1 ARG 479 HB3 -0.01 0.04 -0.03 -0.04 1.80 1.76 1dbhA1 ARG 479 HG2 -0.01 0.27 -0.01 -0.04 1.67 1.88 1dbhA1 ARG 479 HG3 -0.01 -0.05 -0.05 -0.04 1.67 1.52 1dbhA1 ARG 479 HD2 -0.03 -0.08 -0.66 -0.04 3.22 2.41 1dbhA1 ARG 479 HD3 -0.03 -0.09 -0.07 -0.04 3.22 2.98 1dbhA1 LEU 480 H -0.00 0.10 0.11 -0.55 8.37 8.04 1dbhA1 LEU 480 HA -0.01 0.11 0.57 -0.75 4.35 4.27 1dbhA1 LEU 480 HB2 -0.00 -0.04 0.08 -0.04 1.64 1.63 1dbhA1 LEU 480 HB3 -0.00 0.09 0.07 -0.04 1.64 1.75 1dbhA1 LEU 480 HG -0.00 -0.01 0.02 -0.04 1.64 1.60 1dbhA1 LEU 480 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 1dbhA1 LEU 480 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1dbhA1 PRO 481 HA -0.01 0.06 0.47 -0.51 4.44 4.45 1dbhA1 PRO 481 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 1dbhA1 PRO 481 HB3 -0.00 0.04 0.13 -0.04 2.02 2.14 1dbhA1 PRO 481 HG2 -0.00 0.02 0.12 -0.04 2.03 2.12 1dbhA1 PRO 481 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1dbhA1 PRO 481 HD2 -0.00 0.05 0.26 -0.04 3.68 3.94 1dbhA1 PRO 481 HD3 -0.01 0.17 0.20 -0.04 3.65 3.97 1dbhA1 GLY 482 H -0.00 0.16 0.15 -0.55 8.43 8.19 1dbhA1 GLY 482 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.83 1dbhA1 GLY 482 HA3 0.00 0.10 0.58 -0.51 4.01 4.18 1dbhA1 ALA 483 H -0.00 0.37 -0.52 -0.55 8.40 7.71 1dbhA1 ALA 483 HA 0.01 0.06 0.58 -0.75 4.34 4.23 1dbhA1 ALA 483 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1dbhA1 SER 484 H 0.01 0.05 0.14 -0.55 8.46 8.12 1dbhA1 SER 484 HA 0.01 0.02 0.42 -0.75 4.49 4.19 1dbhA1 SER 484 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 1dbhA1 SER 484 HB3 0.02 0.03 0.12 -0.04 3.93 4.06 1dbhA1 ASN 485 H 0.00 0.09 0.16 -0.55 8.53 8.24 1dbhA1 ASN 485 HA -0.01 0.26 0.79 -0.75 4.76 5.05 1dbhA1 ASN 485 HB2 -0.00 -0.04 0.07 -0.04 2.88 2.87 1dbhA1 ASN 485 HB3 -0.01 -0.02 0.11 -0.04 2.79 2.84 1dbhA1 ASN 485 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1dbhA1 ASN 485 HD22 -0.00 -0.04 -0.01 -0.04 7.74 7.64 1dbhA1 ALA 486 H 0.02 -0.06 -0.15 -0.55 8.40 7.66 1dbhA1 ALA 486 HA 0.03 0.02 0.39 -0.75 4.34 4.02 1dbhA1 ALA 486 HB3 0.05 0.05 -0.29 -0.04 1.41 1.19 1dbhA1 GLU 487 H 0.05 0.11 0.24 -0.55 8.60 8.45 1dbhA1 GLU 487 HA -0.07 0.10 0.37 -0.75 4.29 3.94 1dbhA1 GLU 487 HB2 -0.15 0.06 0.15 -0.04 2.09 2.11 1dbhA1 GLU 487 HB3 -0.50 -0.10 0.06 -0.04 1.99 1.41 1dbhA1 GLU 487 HG2 0.07 -0.01 0.08 -0.04 2.34 2.43 1dbhA1 GLU 487 HG3 0.03 0.03 0.13 -0.04 2.34 2.48 1dbhA1 TYR 488 H 0.21 0.43 0.00 -0.55 8.29 8.38 1dbhA1 TYR 488 HA 0.08 0.30 1.23 -0.75 4.56 5.41 1dbhA1 TYR 488 HB2 0.16 0.04 -0.00 -0.04 3.06 3.21 1dbhA1 TYR 488 HB3 0.19 -0.06 -0.01 -0.04 2.98 3.06 1dbhA1 TYR 488 HD2 0.15 0.08 -0.17 -0.04 7.15 7.17 1dbhA1 TYR 488 HE2 -0.12 -0.01 -0.06 -0.04 6.85 6.63 1dbhA1 ARG 489 H 0.23 0.47 0.33 -0.55 8.46 8.94 1dbhA1 ARG 489 HA 0.13 0.11 0.92 -0.75 4.34 4.74 1dbhA1 ARG 489 HB2 0.07 0.01 -0.08 -0.04 1.90 1.86 1dbhA1 ARG 489 HB3 0.09 -0.06 0.12 -0.04 1.80 1.91 1dbhA1 ARG 489 HG2 0.05 -0.06 -0.06 -0.04 1.67 1.56 1dbhA1 ARG 489 HG3 0.07 0.24 -0.22 -0.04 1.67 1.72 1dbhA1 ARG 489 HD2 0.07 0.17 -0.15 -0.04 3.22 3.27 1dbhA1 ARG 489 HD3 0.06 -0.06 -0.07 -0.04 3.22 3.10 1dbhA1 LEU 490 H 0.13 0.70 0.16 -0.55 8.37 8.82 1dbhA1 LEU 490 HA 0.11 -0.01 0.40 -0.75 4.35 4.09 1dbhA1 LEU 490 HB2 0.15 -0.06 -0.12 -0.04 1.64 1.58 1dbhA1 LEU 490 HB3 0.04 0.23 0.04 -0.04 1.64 1.91 1dbhA1 LEU 490 HG -0.10 0.00 -0.40 -0.04 1.64 1.11 1dbhA1 LEU 490 HD13 -0.08 -0.01 -0.17 -0.04 0.93 0.62 1dbhA1 LEU 490 HD23 -0.34 0.04 -0.02 -0.04 0.89 0.53 1dbhA1 LYS 491 H 0.01 0.52 0.40 -0.55 8.42 8.80 1dbhA1 LYS 491 HA 0.00 0.15 0.92 -0.75 4.32 4.64 1dbhA1 LYS 491 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 1dbhA1 LYS 491 HB3 0.01 -0.08 -0.00 -0.04 1.79 1.67 1dbhA1 LYS 491 HG2 0.08 0.08 -0.16 -0.04 1.46 1.42 1dbhA1 LYS 491 HG3 0.06 -0.05 -0.17 -0.04 1.46 1.27 1dbhA1 LYS 491 HD2 0.04 0.26 -0.13 -0.04 1.69 1.82 1dbhA1 LYS 491 HD3 0.06 -0.06 -0.10 -0.04 1.68 1.54 1dbhA1 LYS 491 HE2 0.05 -0.07 -0.01 -0.04 2.99 2.92 1dbhA1 LYS 491 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1dbhA1 GLU 492 H -0.10 0.49 0.36 -0.55 8.60 8.80 1dbhA1 GLU 492 HA -0.19 0.21 0.96 -0.75 4.29 4.52 1dbhA1 GLU 492 HB2 -0.44 -0.04 0.13 -0.04 2.09 1.69 1dbhA1 GLU 492 HB3 -1.29 0.02 -0.06 -0.04 1.99 0.61 1dbhA1 GLU 492 HG2 -0.02 -0.00 -0.07 -0.04 2.34 2.21 1dbhA1 GLU 492 HG3 -0.05 0.12 -0.08 -0.04 2.34 2.28 1dbhA1 LYS 493 H -0.19 0.25 0.06 -0.55 8.42 7.98 1dbhA1 LYS 493 HA -0.24 0.15 0.90 -0.75 4.32 4.37 1dbhA1 LYS 493 HB2 -0.40 -0.00 -0.04 -0.04 1.87 1.38 1dbhA1 LYS 493 HB3 -0.23 -0.02 0.14 -0.04 1.79 1.64 1dbhA1 LYS 493 HG2 -0.55 0.00 -0.27 -0.04 1.46 0.60 1dbhA1 LYS 493 HG3 -0.45 0.03 -0.06 -0.04 1.46 0.94 1dbhA1 LYS 493 HD2 -0.96 0.03 -0.04 -0.04 1.69 0.68 1dbhA1 LYS 493 HD3 -0.36 -0.09 -0.11 -0.04 1.68 1.08 1dbhA1 LYS 493 HE2 -0.62 -0.05 -0.12 -0.04 2.99 2.15 1dbhA1 LYS 493 HE3 -0.39 -0.00 -0.12 -0.04 2.99 2.44 1dbhA1 PHE 494 H -0.09 0.24 0.09 -0.55 8.34 8.03 1dbhA1 PHE 494 HA 0.06 0.12 0.90 -0.75 4.62 4.94 1dbhA1 PHE 494 HB2 0.02 0.03 0.06 -0.04 3.15 3.22 1dbhA1 PHE 494 HB3 0.06 0.10 -0.07 -0.04 3.06 3.10 1dbhA1 PHE 494 HD2 0.06 0.10 -0.23 -0.04 7.28 7.17 1dbhA1 PHE 494 HE2 0.19 -0.00 -0.10 -0.04 7.38 7.43 1dbhA1 PHE 494 HZ 0.09 0.01 -0.08 -0.04 7.32 7.30 1dbhA1 PHE 495 H 0.48 0.11 0.10 -0.55 8.34 8.48 1dbhA1 PHE 495 HA 0.09 0.35 0.60 -0.75 4.62 4.91 1dbhA1 PHE 495 HB2 0.04 -0.07 0.11 -0.04 3.15 3.19 1dbhA1 PHE 495 HB3 0.04 0.09 0.09 -0.04 3.06 3.24 1dbhA1 PHE 495 HD2 0.05 0.02 0.05 -0.04 7.28 7.36 1dbhA1 PHE 495 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.32 1dbhA1 PHE 495 HZ -0.03 -0.07 -0.04 -0.04 7.32 7.14 1dbhA1 ARG 497 HA 0.01 0.00 0.25 -0.75 4.34 3.85 1dbhA1 ARG 497 HB2 0.05 -0.04 -0.19 -0.04 1.90 1.67 1dbhA1 ARG 497 HB3 0.02 -0.06 0.14 -0.04 1.80 1.86 1dbhA1 ARG 497 HG2 0.05 0.04 0.09 -0.04 1.67 1.81 1dbhA1 ARG 497 HG3 0.10 -0.00 0.04 -0.04 1.67 1.77 1dbhA1 ARG 497 HD2 0.05 -0.04 -0.01 -0.04 3.22 3.17 1dbhA1 ARG 497 HD3 0.03 -0.03 0.03 -0.04 3.22 3.21 1dbhA1 LYS 498 H 0.00 0.33 0.23 -0.55 8.42 8.43 1dbhA1 LYS 498 HA -0.03 0.03 0.80 -0.75 4.32 4.37 1dbhA1 LYS 498 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.82 1dbhA1 LYS 498 HB3 -0.02 0.41 0.15 -0.04 1.79 2.29 1dbhA1 LYS 498 HG2 -0.02 0.08 0.16 -0.04 1.46 1.64 1dbhA1 LYS 498 HG3 -0.02 -0.32 0.02 -0.04 1.46 1.10 1dbhA1 LYS 498 HD2 -0.02 0.32 -0.18 -0.04 1.69 1.78 1dbhA1 LYS 498 HD3 -0.02 -0.41 0.17 -0.04 1.68 1.39 1dbhA1 LYS 498 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1dbhA1 LYS 498 HE3 -0.02 -0.09 -0.22 -0.04 2.99 2.62 1dbhA1 VAL 499 H -0.02 0.04 0.17 -0.55 8.24 7.88 1dbhA1 VAL 499 HA -0.03 0.07 0.35 -0.75 4.13 3.77 1dbhA1 VAL 499 HB 0.01 -0.01 0.07 -0.04 2.12 2.15 1dbhA1 VAL 499 HG13 0.06 -0.01 -0.09 -0.04 0.97 0.88 1dbhA1 VAL 499 HG23 0.00 0.00 0.06 -0.04 0.95 0.98 1dbhA1 GLN 500 H 0.06 0.18 0.14 -0.55 8.47 8.30 1dbhA1 GLN 500 HA 0.07 0.17 0.91 -0.75 4.36 4.75 1dbhA1 GLN 500 HB2 0.04 -0.05 0.03 -0.04 2.15 2.13 1dbhA1 GLN 500 HB3 0.01 -0.01 -0.09 -0.04 2.02 1.89 1dbhA1 GLN 500 HG2 0.04 0.03 -0.03 -0.04 2.40 2.40 1dbhA1 GLN 500 HG3 0.01 0.10 -0.45 -0.04 2.39 2.00 1dbhA1 GLN 500 HE21 0.00 -0.02 0.02 -0.04 6.97 6.94 1dbhA1 GLN 500 HE22 -0.00 0.05 -0.04 -0.04 7.69 7.66 1dbhA1 ILE 501 H 0.11 0.77 0.29 -0.55 8.25 8.87 1dbhA1 ILE 501 HA 0.11 0.13 1.05 -0.75 4.18 4.72 1dbhA1 ILE 501 HB 0.08 0.01 0.04 -0.04 1.89 1.97 1dbhA1 ILE 501 HG12 0.06 -0.00 -0.05 -0.04 1.49 1.46 1dbhA1 ILE 501 HG13 0.08 -0.01 0.02 -0.04 1.21 1.26 1dbhA1 ILE 501 HG23 0.09 -0.03 -0.16 -0.04 0.93 0.78 1dbhA1 ILE 501 HD13 0.07 0.00 -0.44 -0.04 0.88 0.47 1dbhA1 ASN 502 H 0.13 0.10 0.17 -0.55 8.53 8.39 1dbhA1 ASN 502 HA 0.17 0.12 0.68 -0.75 4.76 4.98 1dbhA1 ASN 502 HB2 0.20 0.02 0.06 -0.04 2.88 3.12 1dbhA1 ASN 502 HB3 0.17 -0.05 0.07 -0.04 2.79 2.94 1dbhA1 ASN 502 HD21 0.38 0.01 -0.07 -0.04 7.03 7.31 1dbhA1 ASN 502 HD22 0.28 -0.04 -0.07 -0.04 7.74 7.86 1dbhA1 ASP 503 H 0.18 0.46 0.27 -0.55 8.40 8.76 1dbhA1 ASP 503 HA 0.13 0.13 0.92 -0.75 4.63 5.05 1dbhA1 ASP 503 HB2 0.11 -0.02 -0.29 -0.04 2.71 2.47 1dbhA1 ASP 503 HB3 0.23 0.12 -0.18 -0.04 2.70 2.83 1dbhA1 LYS 504 H 0.12 0.10 0.10 -0.55 8.42 8.18 1dbhA1 LYS 504 HA 0.12 0.05 0.54 -0.75 4.32 4.28 1dbhA1 LYS 504 HB2 0.05 0.04 0.06 -0.04 1.87 1.98 1dbhA1 LYS 504 HB3 0.05 -0.01 0.11 -0.04 1.79 1.90 1dbhA1 LYS 504 HG2 0.08 -0.03 0.03 -0.04 1.46 1.50 1dbhA1 LYS 504 HG3 0.05 0.01 0.02 -0.04 1.46 1.50 1dbhA1 LYS 504 HD2 0.06 0.00 0.01 -0.04 1.69 1.72 1dbhA1 LYS 504 HD3 0.10 0.01 -0.12 -0.04 1.68 1.63 1dbhA1 LYS 504 HE2 0.08 0.01 -0.09 -0.04 2.99 2.95 1dbhA1 LYS 504 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.97 1dbhA1 ASP 505 H 0.08 0.04 0.18 -0.55 8.40 8.15 1dbhA1 ASP 505 HA 0.04 0.13 0.47 -0.75 4.63 4.51 1dbhA1 ASP 505 HB2 0.01 -0.02 0.04 -0.04 2.71 2.70 1dbhA1 ASP 505 HB3 -0.03 0.07 0.04 -0.04 2.70 2.74 1dbhA1 ASP 506 H -0.32 0.67 0.24 -0.55 8.40 8.43 1dbhA1 ASP 506 HA -0.19 0.13 0.81 -0.75 4.63 4.63 1dbhA1 ASP 506 HB2 -0.33 -0.04 0.08 -0.04 2.71 2.38 1dbhA1 ASP 506 HB3 -0.65 0.18 -0.14 -0.04 2.70 2.05 1dbhA1 THR 507 H -0.12 0.22 0.11 -0.55 8.28 7.94 1dbhA1 THR 507 HA -0.08 0.09 0.34 -0.75 4.39 3.98 1dbhA1 THR 507 HB -0.07 0.01 0.05 -0.04 4.32 4.27 1dbhA1 THR 507 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 1dbhA1 ASN 508 H -0.22 -0.04 -0.84 -0.55 8.53 6.89 1dbhA1 ASN 508 HA -0.06 0.09 0.31 -0.75 4.76 4.34 1dbhA1 ASN 508 HB2 -0.31 0.01 0.03 -0.04 2.88 2.57 1dbhA1 ASN 508 HB3 0.00 0.05 0.15 -0.04 2.79 2.95 1dbhA1 ASN 508 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 1dbhA1 ASN 508 HD22 -0.13 0.04 -0.01 -0.04 7.74 7.60 1dbhA1 GLU 509 H -0.09 0.41 -1.32 -0.55 8.60 7.06 1dbhA1 GLU 509 HA -0.04 -0.02 0.26 -0.75 4.29 3.73 1dbhA1 GLU 509 HB2 -0.01 0.11 -0.39 -0.04 2.09 1.76 1dbhA1 GLU 509 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1dbhA1 GLU 509 HG2 -0.02 -0.02 0.07 -0.04 2.34 2.33 1dbhA1 GLU 509 HG3 -0.02 0.00 -0.03 -0.04 2.34 2.25 1dbhA1 TYR 510 H -0.08 0.05 -1.04 -0.55 8.29 6.68 1dbhA1 TYR 510 HA -0.06 0.16 0.79 -0.75 4.56 4.70 1dbhA1 TYR 510 HB2 -0.07 0.04 -0.07 -0.04 3.06 2.92 1dbhA1 TYR 510 HB3 -0.06 0.07 -0.03 -0.04 2.98 2.92 1dbhA1 TYR 510 HD2 -0.03 0.02 -0.30 -0.04 7.15 6.80 1dbhA1 TYR 510 HE2 -0.01 0.05 -0.14 -0.04 6.85 6.71 1dbhA1 LYS 511 H 0.03 0.38 0.18 -0.55 8.42 8.45 1dbhA1 LYS 511 HA 0.07 0.02 0.73 -0.75 4.32 4.40 1dbhA1 LYS 511 HB2 -0.33 0.10 -0.03 -0.04 1.87 1.57 1dbhA1 LYS 511 HB3 -0.24 -0.06 0.03 -0.04 1.79 1.48 1dbhA1 LYS 511 HG2 -0.06 -0.07 -0.14 -0.04 1.46 1.15 1dbhA1 LYS 511 HG3 -0.08 0.05 -0.63 -0.04 1.46 0.76 1dbhA1 LYS 511 HD2 -0.11 0.05 -0.09 -0.04 1.69 1.50 1dbhA1 LYS 511 HD3 -0.07 -0.04 -0.06 -0.04 1.68 1.47 1dbhA1 LYS 511 HE2 -0.05 -0.05 -0.17 -0.04 2.99 2.68 1dbhA1 LYS 511 HE3 -0.06 0.04 -0.16 -0.04 2.99 2.77 1dbhA1 HIS 512 H 0.29 0.09 0.11 -0.55 8.41 8.36 1dbhA1 HIS 512 HA 0.14 0.04 0.33 -0.75 4.63 4.38 1dbhA1 HIS 512 HB2 0.09 0.34 0.16 -0.04 3.26 3.80 1dbhA1 HIS 512 HB3 0.12 0.02 0.08 -0.04 3.20 3.38 1dbhA1 HIS 512 HD2 0.09 -0.00 0.01 -0.04 6.97 7.02 1dbhA1 HIS 512 HE1 0.06 0.02 0.01 -0.04 7.75 7.81 1dbhA1 ALA 513 H 0.21 0.10 -0.06 -0.55 8.40 8.11 1dbhA1 ALA 513 HA -0.08 0.28 1.09 -0.75 4.34 4.88 1dbhA1 ALA 513 HB3 -0.09 -0.01 -0.15 -0.04 1.41 1.12 1dbhA1 PHE 514 H -0.53 0.52 0.35 -0.55 8.34 8.13 1dbhA1 PHE 514 HA 0.03 -0.05 0.75 -0.75 4.62 4.60 1dbhA1 PHE 514 HB2 -0.00 0.11 -0.00 -0.04 3.15 3.22 1dbhA1 PHE 514 HB3 -0.02 0.04 -0.16 -0.04 3.06 2.89 1dbhA1 PHE 514 HD2 0.00 0.03 -0.38 -0.04 7.28 6.89 1dbhA1 PHE 514 HE2 -0.18 0.01 -0.15 -0.04 7.38 7.02 1dbhA1 PHE 514 HZ -0.53 0.01 -0.14 -0.04 7.32 6.63 1dbhA1 GLU 515 H 0.20 0.98 0.33 -0.55 8.60 9.57 1dbhA1 GLU 515 HA 0.05 0.22 1.11 -0.75 4.29 4.92 1dbhA1 GLU 515 HB2 0.02 -0.05 -0.13 -0.04 2.09 1.90 1dbhA1 GLU 515 HB3 0.08 -0.02 0.03 -0.04 1.99 2.04 1dbhA1 GLU 515 HG2 0.04 -0.00 -0.42 -0.04 2.34 1.92 1dbhA1 GLU 515 HG3 0.01 0.03 -0.16 -0.04 2.34 2.18 1dbhA1 ILE 516 H 0.14 0.70 0.38 -0.55 8.25 8.92 1dbhA1 ILE 516 HA 0.10 0.19 0.97 -0.75 4.18 4.69 1dbhA1 ILE 516 HB 0.16 -0.04 0.13 -0.04 1.89 2.09 1dbhA1 ILE 516 HG12 0.19 0.07 -0.12 -0.04 1.49 1.59 1dbhA1 ILE 516 HG13 0.39 -0.07 -0.18 -0.04 1.21 1.30 1dbhA1 ILE 516 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.70 1dbhA1 ILE 516 HD13 0.11 0.00 -0.12 -0.04 0.88 0.83 1dbhA1 ILE 517 H 0.02 0.65 0.12 -0.55 8.25 8.48 1dbhA1 ILE 517 HA -0.03 0.09 0.93 -0.75 4.18 4.41 1dbhA1 ILE 517 HB 0.01 -0.02 0.04 -0.04 1.89 1.87 1dbhA1 ILE 517 HG12 0.01 0.01 -0.20 -0.04 1.49 1.27 1dbhA1 ILE 517 HG13 0.03 -0.04 -0.40 -0.04 1.21 0.76 1dbhA1 ILE 517 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1dbhA1 ILE 517 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 1dbhA1 LEU 518 H -0.09 0.16 -0.07 -0.55 8.37 7.83 1dbhA1 LEU 518 HA -0.06 0.23 0.74 -0.75 4.35 4.50 1dbhA1 LEU 518 HB2 -0.15 -0.02 -0.08 -0.04 1.64 1.34 1dbhA1 LEU 518 HB3 -0.09 0.03 0.02 -0.04 1.64 1.56 1dbhA1 LEU 518 HG -0.38 -0.04 -0.21 -0.04 1.64 0.96 1dbhA1 LEU 518 HD13 -0.69 -0.01 -0.04 -0.04 0.93 0.15 1dbhA1 LEU 518 HD23 -0.11 0.04 -0.11 -0.04 0.89 0.67 1dbhA1 LYS 519 H -0.03 0.21 0.12 -0.55 8.42 8.17 1dbhA1 LYS 519 HA -0.02 0.02 0.48 -0.75 4.32 4.04 1dbhA1 LYS 519 HB2 -0.03 0.07 0.17 -0.04 1.87 2.04 1dbhA1 LYS 519 HB3 -0.03 0.00 0.03 -0.04 1.79 1.74 1dbhA1 LYS 519 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.41 1dbhA1 LYS 519 HG3 -0.02 0.05 0.07 -0.04 1.46 1.52 1dbhA1 LYS 519 HD2 -0.03 0.07 0.03 -0.04 1.69 1.72 1dbhA1 LYS 519 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1dbhA1 LYS 519 HE2 -0.02 -0.05 0.02 -0.04 2.99 2.90 1dbhA1 LYS 519 HE3 -0.02 0.04 0.04 -0.04 2.99 3.01 1dbhA1 ASP 520 H -0.02 0.14 0.21 -0.55 8.40 8.18 1dbhA1 ASP 520 HA -0.02 -0.01 0.35 -0.75 4.63 4.20 1dbhA1 ASP 520 HB2 -0.02 0.15 -0.11 -0.04 2.71 2.69 1dbhA1 ASP 520 HB3 -0.02 -0.03 0.17 -0.04 2.70 2.78 1dbhA1 GLU 521 H -0.03 0.18 -1.01 -0.55 8.60 7.19 1dbhA1 GLU 521 HA -0.02 0.14 0.78 -0.75 4.29 4.44 1dbhA1 GLU 521 HB2 -0.06 -0.09 -0.25 -0.04 2.09 1.65 1dbhA1 GLU 521 HB3 -0.05 0.04 -0.00 -0.04 1.99 1.93 1dbhA1 GLU 521 HG2 -0.01 0.04 -0.12 -0.04 2.34 2.21 1dbhA1 GLU 521 HG3 -0.02 0.07 -0.09 -0.04 2.34 2.26 1dbhA1 ASN 522 H -0.02 0.12 0.11 -0.55 8.53 8.20 1dbhA1 ASN 522 HA -0.02 0.07 0.66 -0.75 4.76 4.71 1dbhA1 ASN 522 HB2 -0.01 -0.00 0.11 -0.04 2.88 2.94 1dbhA1 ASN 522 HB3 -0.01 0.07 0.05 -0.04 2.79 2.85 1dbhA1 ASN 522 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 1dbhA1 ASN 522 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 1dbhA1 SER 523 H -0.02 0.04 0.16 -0.55 8.46 8.10 1dbhA1 SER 523 HA -0.04 0.15 0.51 -0.75 4.49 4.35 1dbhA1 SER 523 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.94 1dbhA1 SER 523 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 1dbhA1 VAL 524 H 0.00 0.55 0.35 -0.55 8.24 8.59 1dbhA1 VAL 524 HA -0.06 0.17 0.87 -0.75 4.13 4.36 1dbhA1 VAL 524 HB 0.23 -0.03 0.07 -0.04 2.12 2.35 1dbhA1 VAL 524 HG13 -0.14 -0.00 -0.12 -0.04 0.97 0.67 1dbhA1 VAL 524 HG23 0.10 0.04 -0.16 -0.04 0.95 0.89 1dbhA1 ILE 525 H -0.23 0.24 0.17 -0.55 8.25 7.89 1dbhA1 ILE 525 HA -0.14 0.28 1.23 -0.75 4.18 4.80 1dbhA1 ILE 525 HB -0.32 -0.02 0.13 -0.04 1.89 1.65 1dbhA1 ILE 525 HG12 -0.11 0.03 -0.18 -0.04 1.49 1.18 1dbhA1 ILE 525 HG13 -0.12 -0.05 -0.28 -0.04 1.21 0.72 1dbhA1 ILE 525 HG23 -0.57 0.01 -0.19 -0.04 0.93 0.15 1dbhA1 ILE 525 HD13 -0.14 -0.00 -0.11 -0.04 0.88 0.59 1dbhA1 PHE 526 H -0.38 0.53 0.36 -0.55 8.34 8.30 1dbhA1 PHE 526 HA -0.33 0.26 1.09 -0.75 4.62 4.89 1dbhA1 PHE 526 HB2 -1.18 0.02 0.02 -0.04 3.15 1.97 1dbhA1 PHE 526 HB3 -0.50 -0.03 -0.04 -0.04 3.06 2.45 1dbhA1 PHE 526 HD2 -0.23 -0.01 -0.25 -0.04 7.28 6.74 1dbhA1 PHE 526 HE2 0.03 0.01 -0.17 -0.04 7.38 7.21 1dbhA1 PHE 526 HZ 0.07 0.00 -0.13 -0.04 7.32 7.22 1dbhA1 SER 527 H -0.14 0.30 0.35 -0.55 8.46 8.43 1dbhA1 SER 527 HA -0.10 0.25 0.90 -0.75 4.49 4.79 1dbhA1 SER 527 HB2 -0.11 -0.07 -0.12 -0.04 3.95 3.61 1dbhA1 SER 527 HB3 -0.07 -0.06 0.13 -0.04 3.93 3.88 1dbhA1 ALA 528 H 0.10 0.66 0.35 -0.55 8.40 8.96 1dbhA1 ALA 528 HA 0.04 0.17 0.94 -0.75 4.34 4.74 1dbhA1 ALA 528 HB3 0.18 -0.01 0.10 -0.04 1.41 1.64 1dbhA1 LYS 529 H 0.13 0.17 0.21 -0.55 8.42 8.37 1dbhA1 LYS 529 HA 0.10 0.13 0.47 -0.75 4.32 4.26 1dbhA1 LYS 529 HB2 0.12 -0.04 0.17 -0.04 1.87 2.07 1dbhA1 LYS 529 HB3 0.10 -0.01 0.04 -0.04 1.79 1.88 1dbhA1 LYS 529 HG2 0.08 0.01 0.04 -0.04 1.46 1.54 1dbhA1 LYS 529 HG3 0.07 0.03 0.04 -0.04 1.46 1.55 1dbhA1 LYS 529 HD2 0.07 0.01 -0.06 -0.04 1.69 1.67 1dbhA1 LYS 529 HD3 0.08 -0.06 0.04 -0.04 1.68 1.70 1dbhA1 LYS 529 HE2 0.11 0.15 0.09 -0.04 2.99 3.31 1dbhA1 LYS 529 HE3 0.13 -0.07 0.14 -0.04 2.99 3.14 1dbhA1 SER 530 H 0.19 0.06 -0.02 -0.55 8.46 8.14 1dbhA1 SER 530 HA 0.40 0.28 0.69 -0.75 4.49 5.11 1dbhA1 SER 530 HB2 0.07 -0.10 0.21 -0.04 3.95 4.09 1dbhA1 SER 530 HB3 0.12 0.19 -0.10 -0.04 3.93 4.11 1dbhA1 ALA 531 H -0.22 0.22 0.18 -0.55 8.40 8.03 1dbhA1 ALA 531 HA -0.38 0.14 0.56 -0.75 4.34 3.91 1dbhA1 ALA 531 HB3 -0.19 0.04 0.10 -0.04 1.41 1.32 1dbhA1 GLU 532 H 0.00 0.04 -0.04 -0.55 8.60 8.06 1dbhA1 GLU 532 HA 0.05 0.18 0.42 -0.75 4.29 4.19 1dbhA1 GLU 532 HB2 0.04 0.02 0.09 -0.04 2.09 2.19 1dbhA1 GLU 532 HB3 0.05 -0.08 0.06 -0.04 1.99 1.98 1dbhA1 GLU 532 HG2 0.02 0.04 -0.25 -0.04 2.34 2.11 1dbhA1 GLU 532 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 1dbhA1 GLU 533 H 0.09 -0.05 -0.28 -0.55 8.60 7.81 1dbhA1 GLU 533 HA 0.13 0.16 0.44 -0.75 4.29 4.27 1dbhA1 GLU 533 HB2 0.16 -0.22 0.15 -0.04 2.09 2.14 1dbhA1 GLU 533 HB3 0.26 0.07 0.02 -0.04 1.99 2.30 1dbhA1 GLU 533 HG2 0.29 0.11 0.09 -0.04 2.34 2.78 1dbhA1 GLU 533 HG3 0.14 0.02 0.05 -0.04 2.34 2.51 1dbhA1 LYS 534 H 0.14 0.33 -0.19 -0.55 8.42 8.15 1dbhA1 LYS 534 HA 0.31 0.02 0.33 -0.75 4.32 4.24 1dbhA1 LYS 534 HB2 0.21 0.05 0.13 -0.04 1.87 2.21 1dbhA1 LYS 534 HB3 0.11 0.04 0.13 -0.04 1.79 2.02 1dbhA1 LYS 534 HG2 0.05 0.07 -0.32 -0.04 1.46 1.23 1dbhA1 LYS 534 HG3 0.30 -0.01 -0.15 -0.04 1.46 1.56 1dbhA1 LYS 534 HD2 0.24 -0.25 -0.23 -0.04 1.69 1.41 1dbhA1 LYS 534 HD3 0.19 -0.03 -0.04 -0.04 1.68 1.75 1dbhA1 LYS 534 HE2 0.08 -0.01 -0.10 -0.04 2.99 2.92 1dbhA1 LYS 534 HE3 0.24 0.05 -0.24 -0.04 2.99 3.00 1dbhA1 ASN 535 H 0.11 0.31 -0.40 -0.55 8.53 8.01 1dbhA1 ASN 535 HA 0.17 0.02 0.40 -0.75 4.76 4.59 1dbhA1 ASN 535 HB2 0.08 0.07 0.17 -0.04 2.88 3.16 1dbhA1 ASN 535 HB3 0.14 0.04 0.03 -0.04 2.79 2.97 1dbhA1 ASN 535 HD21 0.20 -0.14 -0.11 -0.04 7.03 6.93 1dbhA1 ASN 535 HD22 0.12 -0.07 -0.02 -0.04 7.74 7.73 1dbhA1 ASN 536 H 0.03 0.32 -0.13 -0.55 8.53 8.20 1dbhA1 ASN 536 HA -0.11 0.06 0.40 -0.75 4.76 4.36 1dbhA1 ASN 536 HB2 -0.18 0.02 0.13 -0.04 2.88 2.81 1dbhA1 ASN 536 HB3 -0.31 0.00 -0.01 -0.04 2.79 2.43 1dbhA1 ASN 536 HD21 -0.03 -0.11 -0.07 -0.04 7.03 6.79 1dbhA1 ASN 536 HD22 -0.02 -0.12 0.00 -0.04 7.74 7.56 1dbhA1 TRP 537 H 0.11 0.39 -0.26 -0.55 7.97 7.67 1dbhA1 TRP 537 HA -0.17 0.04 0.27 -0.75 4.62 4.00 1dbhA1 TRP 537 HB2 -0.13 0.11 0.06 -0.04 3.23 3.23 1dbhA1 TRP 537 HB3 -0.37 -0.08 0.02 -0.04 3.23 2.76 1dbhA1 TRP 537 HD1 0.03 0.20 -0.11 -0.04 7.22 7.29 1dbhA1 TRP 537 HE1 -0.01 -0.09 -0.04 -0.04 10.20 10.02 1dbhA1 TRP 537 HE3 -0.17 -0.03 -0.08 -0.04 7.59 7.28 1dbhA1 TRP 537 HZ2 -0.13 -0.16 -0.10 -0.04 7.44 7.01 1dbhA1 TRP 537 HZ3 -0.13 0.02 -0.18 -0.04 7.13 6.80 1dbhA1 TRP 537 HH2 -0.18 0.06 -0.16 -0.04 7.19 6.87 1dbhA1 ALA 539 HA 0.04 -0.09 0.19 -0.75 4.34 3.72 1dbhA1 ALA 539 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 1dbhA1 ALA 540 H -0.15 0.58 -0.57 -0.55 8.40 7.72 1dbhA1 ALA 540 HA -0.10 0.03 0.45 -0.75 4.34 3.96 1dbhA1 ALA 540 HB3 -0.25 0.01 0.04 -0.04 1.41 1.17 1dbhA1 LEU 541 H -0.10 0.91 0.30 -0.55 8.37 8.94 1dbhA1 LEU 541 HA -0.02 0.07 0.42 -0.75 4.35 4.06 1dbhA1 LEU 541 HB2 -0.18 0.03 -0.02 -0.04 1.64 1.43 1dbhA1 LEU 541 HB3 -0.08 -0.06 -0.09 -0.04 1.64 1.36 1dbhA1 LEU 541 HG 0.04 0.18 0.05 -0.04 1.64 1.87 1dbhA1 LEU 541 HD13 -0.39 -0.04 -0.10 -0.04 0.93 0.36 1dbhA1 LEU 541 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.81 1dbhA1 ILE 542 H -0.03 0.26 -0.29 -0.55 8.25 7.65 1dbhA1 ILE 542 HA 0.12 0.03 0.41 -0.75 4.18 3.98 1dbhA1 ILE 542 HB 0.09 0.16 -0.08 -0.04 1.89 2.02 1dbhA1 ILE 542 HG12 -0.03 0.04 -0.17 -0.04 1.49 1.29 1dbhA1 ILE 542 HG13 0.13 0.01 -0.16 -0.04 1.21 1.15 1dbhA1 ILE 542 HG23 0.20 -0.02 -0.21 -0.04 0.93 0.86 1dbhA1 ILE 542 HD13 0.11 -0.02 -0.10 -0.04 0.88 0.83 1dbhA1 SER 543 H 0.03 0.46 -0.33 -0.55 8.46 8.08 1dbhA1 SER 543 HA 0.11 -0.02 0.31 -0.75 4.49 4.14 1dbhA1 SER 543 HB2 -0.01 0.13 0.12 -0.04 3.95 4.15 1dbhA1 SER 543 HB3 0.02 -0.05 -0.03 -0.04 3.93 3.84 1dbhA1 LEU 544 H 0.01 0.41 -0.30 -0.55 8.37 7.94 1dbhA1 LEU 544 HA 0.02 0.01 0.40 -0.75 4.35 4.03 1dbhA1 LEU 544 HB2 -0.01 0.19 0.15 -0.04 1.64 1.94 1dbhA1 LEU 544 HB3 0.01 0.06 0.08 -0.04 1.64 1.74 1dbhA1 LEU 544 HG 0.03 0.01 0.00 -0.04 1.64 1.63 1dbhA1 LEU 544 HD13 0.03 0.06 0.04 -0.04 0.93 1.01 1dbhA1 LEU 544 HD23 0.01 -0.04 0.06 -0.04 0.89 0.87 1dbhA1 GLN 545 H 0.02 0.46 -0.17 -0.55 8.47 8.23 1dbhA1 GLN 545 HA -0.10 0.07 0.35 -0.75 4.36 3.92 1dbhA1 GLN 545 HB2 -0.05 0.09 0.09 -0.04 2.15 2.24 1dbhA1 GLN 545 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 1dbhA1 GLN 545 HG2 -0.69 -0.04 -0.17 -0.04 2.40 1.46 1dbhA1 GLN 545 HG3 -0.19 0.07 -0.12 -0.04 2.39 2.10 1dbhA1 GLN 545 HE21 0.04 -0.11 0.03 -0.04 6.97 6.88 1dbhA1 GLN 545 HE22 -0.32 0.04 -0.07 -0.04 7.69 7.30 1dbhA1 TYR 546 H 0.15 0.51 -0.34 -0.55 8.29 8.06 1dbhA1 TYR 546 HA 0.04 0.15 0.95 -0.75 4.56 4.94 1dbhA1 TYR 546 HB2 0.07 0.13 0.09 -0.04 3.06 3.31 1dbhA1 TYR 546 HB3 0.06 -0.13 0.18 -0.04 2.98 3.05 1dbhA1 TYR 546 HD2 0.05 0.09 0.00 -0.04 7.15 7.26 1dbhA1 TYR 546 HE2 0.05 -0.04 -0.03 -0.04 6.85 6.79 1dbhA1 ARG 547 H 0.03 0.43 -0.46 -0.55 8.46 7.91 1dbhA1 ARG 547 HA 0.07 0.16 0.38 -0.75 4.34 4.19 1dbhA1 ARG 547 HB2 0.03 0.19 0.20 -0.04 1.90 2.27 1dbhA1 ARG 547 HB3 0.03 -0.10 0.02 -0.04 1.80 1.71 1dbhA1 ARG 547 HG2 0.03 0.12 0.05 -0.04 1.67 1.83 1dbhA1 ARG 547 HG3 0.02 -0.04 0.01 -0.04 1.67 1.62 1dbhA1 ARG 547 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1dbhA1 ARG 547 HD3 0.03 -0.03 -0.19 -0.04 3.22 2.99 1dbhA1 SER 548 H 0.05 0.09 -0.32 -0.55 8.46 7.73 1dbhA1 SER 548 HA 0.04 0.07 0.36 -0.75 4.49 4.21 1dbhA1 SER 548 HB2 0.05 -0.03 0.01 -0.04 3.95 3.95 1dbhA1 SER 548 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.88 1dbhA1 THR 549 H 0.12 0.24 -0.27 -0.55 8.28 7.83 1dbhA1 THR 549 HA 0.06 0.06 0.64 -0.75 4.39 4.40 1dbhA1 THR 549 HB 0.14 0.12 0.10 -0.04 4.32 4.63 1dbhA1 THR 549 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.07 1dbhA1 LEU 550 H 0.12 0.49 -0.06 -0.55 8.37 8.37 1dbhA1 LEU 550 HA 0.10 0.10 0.40 -0.75 4.35 4.19 1dbhA1 LEU 550 HB2 0.09 0.10 0.01 -0.04 1.64 1.81 1dbhA1 LEU 550 HB3 0.08 -0.03 0.02 -0.04 1.64 1.67 1dbhA1 LEU 550 HG 0.17 0.04 -0.04 -0.04 1.64 1.77 1dbhA1 LEU 550 HD13 0.15 0.00 -0.07 -0.04 0.93 0.96 1dbhA1 LEU 550 HD23 0.23 -0.01 -0.15 -0.04 0.89 0.92