============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -16.882 -6.616 -14.872 -99.200 -91.000 HIS 7 0.900 -9.895 -8.668 -19.216 -99.200 -91.000 PHE 14 1.000 -0.521 -15.782 -10.970 -99.200 -91.000 TYR 16 0.840 8.153 -13.158 -16.382 -99.200 -91.000 TRP 17 1.040 7.857 -7.052 -11.055 -99.200 -91.000 TRP6 17 1.020 5.542 -6.951 -11.408 -99.200 -91.000 PHE 33 1.000 2.567 -2.611 -8.111 -99.200 -91.000 TYR 34 0.840 2.991 -12.463 -8.363 -99.200 -91.000 TYR 35 0.840 -3.984 -12.648 -7.821 -99.200 -91.000 PHE 45 1.000 -7.082 -5.987 -11.087 -99.200 -91.000 TRP 54 1.040 9.469 -3.296 -8.764 -99.200 -91.000 TRP6 54 1.020 7.985 -3.841 -7.021 -99.200 -91.000 TRP 61 1.040 2.475 -2.697 0.580 -99.200 -91.000 TRP6 61 1.020 0.144 -2.817 0.416 -99.200 -91.000 HIS 64 0.900 -1.281 0.743 -5.225 -99.200 -91.000 TRP 67 1.040 2.936 4.675 -9.201 -99.200 -91.000 TRP6 67 1.020 5.223 4.093 -9.175 -99.200 -91.000 PHE 68 1.000 -2.284 5.312 -3.850 -99.200 -91.000 PHE 73 1.000 -6.442 -3.219 -4.564 -99.200 -91.000 PHE 82 1.000 1.438 2.877 1.965 -99.200 -91.000 TYR 90 0.840 5.940 9.619 -0.599 -99.200 -91.000 HIS 92 0.900 6.472 14.097 -2.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qbhA4 GLY 263 HA2 0.05 -0.02 0.15 -0.51 4.01 3.68 1qbhA4 GLY 263 HA3 0.06 -0.08 0.20 -0.51 4.01 3.68 1qbhA4 SER 264 H 0.10 0.13 0.08 -0.55 8.46 8.22 1qbhA4 SER 264 HA 0.09 0.06 0.34 -0.75 4.49 4.23 1qbhA4 SER 264 HB2 0.13 0.23 0.14 -0.04 3.95 4.41 1qbhA4 SER 264 HB3 0.14 -0.02 -0.08 -0.04 3.93 3.93 1qbhA4 HIS 265 H 0.12 0.07 0.19 -0.55 8.41 8.25 1qbhA4 HIS 265 HA -0.06 0.18 0.64 -0.75 4.63 4.63 1qbhA4 HIS 265 HB2 -0.00 0.15 -0.05 -0.04 3.26 3.32 1qbhA4 HIS 265 HB3 0.01 -0.01 0.03 -0.04 3.20 3.19 1qbhA4 HIS 265 HD2 -0.00 0.06 0.00 -0.04 6.97 6.99 1qbhA4 HIS 265 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1qbhA4 MET 266 H 0.03 0.13 0.03 -0.55 8.47 8.11 1qbhA4 MET 266 HA -0.12 0.09 0.62 -0.75 4.52 4.35 1qbhA4 MET 266 HB2 0.12 0.11 0.20 -0.04 2.15 2.54 1qbhA4 MET 266 HB3 0.11 -0.01 0.18 -0.04 2.03 2.28 1qbhA4 MET 266 HG2 0.24 -0.00 -0.02 -0.04 2.63 2.81 1qbhA4 MET 266 HG3 0.13 -0.04 0.07 -0.04 2.56 2.68 1qbhA4 MET 266 HE3 0.08 0.01 0.00 -0.04 2.10 2.14 1qbhA4 GLN 267 H -0.24 0.56 -0.40 -0.55 8.47 7.84 1qbhA4 GLN 267 HA -1.04 0.22 0.67 -0.75 4.36 3.46 1qbhA4 GLN 267 HB2 -0.41 0.02 0.10 -0.04 2.15 1.82 1qbhA4 GLN 267 HB3 -0.69 0.00 -0.17 -0.04 2.02 1.12 1qbhA4 GLN 267 HG2 -0.20 0.04 -0.17 -0.04 2.40 2.03 1qbhA4 GLN 267 HG3 -0.18 -0.02 -0.24 -0.04 2.39 1.90 1qbhA4 GLN 267 HE21 -0.13 -0.03 -0.04 -0.04 6.97 6.73 1qbhA4 GLN 267 HE22 -0.13 0.01 -0.02 -0.04 7.69 7.51 1qbhA4 THR 268 H -0.41 0.20 -0.03 -0.55 8.28 7.49 1qbhA4 THR 268 HA -0.10 0.17 0.65 -0.75 4.39 4.35 1qbhA4 THR 268 HB -0.06 0.14 -0.21 -0.04 4.32 4.16 1qbhA4 THR 268 HG23 0.05 0.04 0.02 -0.04 1.22 1.29 1qbhA4 HIS 269 H 0.02 0.25 0.11 -0.55 8.41 8.25 1qbhA4 HIS 269 HA 0.00 0.10 0.42 -0.75 4.63 4.39 1qbhA4 HIS 269 HB2 -0.00 0.06 0.08 -0.04 3.26 3.36 1qbhA4 HIS 269 HB3 -0.01 0.03 0.02 -0.04 3.20 3.20 1qbhA4 HIS 269 HD2 -0.01 0.04 -0.07 -0.04 6.97 6.88 1qbhA4 HIS 269 HE1 0.06 0.04 0.04 -0.04 7.75 7.85 1qbhA4 ALA 270 H 0.01 0.44 -0.47 -0.55 8.40 7.82 1qbhA4 ALA 270 HA 0.06 0.03 0.21 -0.75 4.34 3.89 1qbhA4 ALA 270 HB3 0.12 0.06 0.03 -0.04 1.41 1.57 1qbhA4 ALA 271 H 0.05 0.27 0.22 -0.55 8.40 8.39 1qbhA4 ALA 271 HA 0.17 0.01 0.36 -0.75 4.34 4.13 1qbhA4 ALA 271 HB3 -0.14 0.02 0.00 -0.04 1.41 1.25 1qbhA4 ARG 272 H 0.02 0.10 -0.28 -0.55 8.46 7.74 1qbhA4 ARG 272 HA 0.32 0.40 0.37 -0.75 4.34 4.67 1qbhA4 ARG 272 HB2 0.00 -0.09 -0.05 -0.04 1.90 1.72 1qbhA4 ARG 272 HB3 -0.01 -0.01 -0.14 -0.04 1.80 1.61 1qbhA4 ARG 272 HG2 -0.03 0.04 0.04 -0.04 1.67 1.68 1qbhA4 ARG 272 HG3 0.07 0.12 0.04 -0.04 1.67 1.85 1qbhA4 ARG 272 HD2 -0.07 -0.04 0.00 -0.04 3.22 3.08 1qbhA4 ARG 272 HD3 -0.26 -0.03 -0.03 -0.04 3.22 2.86 1qbhA4 MET 273 H 0.10 0.60 -0.33 -0.55 8.47 8.29 1qbhA4 MET 273 HA 0.32 0.12 0.97 -0.75 4.52 5.18 1qbhA4 MET 273 HB2 0.01 -0.04 -0.05 -0.04 2.15 2.03 1qbhA4 MET 273 HB3 -0.00 0.07 0.04 -0.04 2.03 2.09 1qbhA4 MET 273 HG2 -0.17 -0.02 0.09 -0.04 2.63 2.48 1qbhA4 MET 273 HG3 -0.41 0.01 0.07 -0.04 2.56 2.18 1qbhA4 MET 273 HE3 -0.07 0.00 -0.02 -0.04 2.10 1.96 1qbhA4 ARG 274 H 0.14 0.55 -0.05 -0.55 8.46 8.54 1qbhA4 ARG 274 HA 0.06 0.08 0.38 -0.75 4.34 4.11 1qbhA4 ARG 274 HB2 0.13 -0.03 -0.27 -0.04 1.90 1.70 1qbhA4 ARG 274 HB3 0.16 0.11 0.08 -0.04 1.80 2.11 1qbhA4 ARG 274 HG2 0.13 -0.03 -0.00 -0.04 1.67 1.72 1qbhA4 ARG 274 HG3 0.08 -0.04 0.12 -0.04 1.67 1.79 1qbhA4 ARG 274 HD2 0.05 0.04 -0.04 -0.04 3.22 3.23 1qbhA4 ARG 274 HD3 0.09 -0.03 -0.09 -0.04 3.22 3.15 1qbhA4 THR 275 H 0.18 0.23 -0.40 -0.55 8.28 7.74 1qbhA4 THR 275 HA 0.13 0.39 0.53 -0.75 4.39 4.68 1qbhA4 THR 275 HB 0.16 -0.10 -0.88 -0.04 4.32 3.46 1qbhA4 THR 275 HG23 0.26 0.14 -0.41 -0.04 1.22 1.17 1qbhA4 PHE 276 H 0.18 0.21 -0.38 -0.55 8.34 7.80 1qbhA4 PHE 276 HA -0.37 -0.05 0.36 -0.75 4.62 3.80 1qbhA4 PHE 276 HB2 -0.01 0.13 0.24 -0.04 3.15 3.47 1qbhA4 PHE 276 HB3 -0.14 0.18 0.08 -0.04 3.06 3.14 1qbhA4 PHE 276 HD2 -0.24 0.09 0.12 -0.04 7.28 7.21 1qbhA4 PHE 276 HE2 -0.05 -0.02 0.01 -0.04 7.38 7.28 1qbhA4 PHE 276 HZ 0.08 -0.02 0.00 -0.04 7.32 7.34 1qbhA4 MET 277 H -0.11 0.01 -0.77 -0.55 8.47 7.05 1qbhA4 MET 277 HA -0.55 0.08 0.43 -0.75 4.52 3.73 1qbhA4 MET 277 HB2 -0.26 0.03 0.00 -0.04 2.15 1.89 1qbhA4 MET 277 HB3 -0.15 0.12 0.05 -0.04 2.03 2.01 1qbhA4 MET 277 HG2 -0.35 -0.02 0.08 -0.04 2.63 2.29 1qbhA4 MET 277 HG3 -1.01 -0.01 -0.00 -0.04 2.56 1.50 1qbhA4 MET 277 HE3 0.06 0.04 0.00 -0.04 2.10 2.16 1qbhA4 TYR 278 H -0.10 0.30 0.12 -0.55 8.29 8.06 1qbhA4 TYR 278 HA -1.03 0.03 0.64 -0.75 4.56 3.46 1qbhA4 TYR 278 HB2 -0.23 -0.24 -0.10 -0.04 3.06 2.44 1qbhA4 TYR 278 HB3 -0.38 0.15 -0.01 -0.04 2.98 2.69 1qbhA4 TYR 278 HD2 -0.07 0.03 -0.19 -0.04 7.15 6.88 1qbhA4 TYR 278 HE2 -0.03 0.04 -0.12 -0.04 6.85 6.71 1qbhA4 TRP 279 H -0.19 0.03 0.08 -0.55 7.97 7.34 1qbhA4 TRP 279 HA 0.15 0.15 0.59 -0.75 4.62 4.75 1qbhA4 TRP 279 HB2 0.15 0.05 -0.19 -0.04 3.23 3.20 1qbhA4 TRP 279 HB3 0.27 0.03 -0.05 -0.04 3.23 3.44 1qbhA4 TRP 279 HD1 -0.07 0.05 -0.01 -0.04 7.22 7.15 1qbhA4 TRP 279 HE1 0.07 -0.07 0.01 -0.04 10.20 10.16 1qbhA4 TRP 279 HE3 0.15 0.08 -0.24 -0.04 7.59 7.54 1qbhA4 TRP 279 HZ2 0.59 -0.06 0.01 -0.04 7.44 7.94 1qbhA4 TRP 279 HZ3 0.04 0.08 -0.06 -0.04 7.13 7.15 1qbhA4 TRP 279 HH2 0.21 -0.50 0.07 -0.04 7.19 6.93 1qbhA4 PRO 280 HA 0.04 0.22 0.53 -0.51 4.44 4.73 1qbhA4 PRO 280 HB2 -0.02 0.02 0.15 -0.04 2.28 2.40 1qbhA4 PRO 280 HB3 0.07 0.08 0.14 -0.04 2.02 2.27 1qbhA4 PRO 280 HG2 -0.04 0.26 0.03 -0.04 2.03 2.25 1qbhA4 PRO 280 HG3 0.09 0.07 0.05 -0.04 2.03 2.20 1qbhA4 PRO 280 HD2 -0.09 -0.25 -0.22 -0.04 3.68 3.07 1qbhA4 PRO 280 HD3 0.21 -0.02 0.00 -0.04 3.65 3.80 1qbhA4 SER 281 H -0.16 0.23 0.00 -0.55 8.46 7.98 1qbhA4 SER 281 HA -0.90 0.18 0.62 -0.75 4.49 3.63 1qbhA4 SER 281 HB2 -0.15 0.01 0.13 -0.04 3.95 3.90 1qbhA4 SER 281 HB3 -0.23 0.01 0.15 -0.04 3.93 3.82 1qbhA4 SER 282 H -0.41 0.01 -0.30 -0.55 8.46 7.21 1qbhA4 SER 282 HA 0.16 0.01 0.33 -0.75 4.49 4.23 1qbhA4 SER 282 HB2 -0.02 0.03 0.15 -0.04 3.95 4.07 1qbhA4 SER 282 HB3 0.05 0.02 0.01 -0.04 3.93 3.96 1qbhA4 VAL 283 H -0.13 0.23 0.16 -0.55 8.24 7.95 1qbhA4 VAL 283 HA -0.09 0.10 0.53 -0.75 4.13 3.91 1qbhA4 VAL 283 HB -1.20 -0.05 0.17 -0.04 2.12 1.00 1qbhA4 VAL 283 HG13 -0.23 0.05 0.19 -0.04 0.97 0.93 1qbhA4 VAL 283 HG23 0.20 -0.00 0.01 -0.04 0.95 1.12 1qbhA4 PRO 284 HA -0.02 0.15 0.57 -0.51 4.44 4.62 1qbhA4 PRO 284 HB2 -0.03 0.02 0.16 -0.04 2.28 2.38 1qbhA4 PRO 284 HB3 -0.03 0.06 0.11 -0.04 2.02 2.12 1qbhA4 PRO 284 HG2 -0.07 0.01 -0.03 -0.04 2.03 1.89 1qbhA4 PRO 284 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 1qbhA4 PRO 284 HD2 -0.02 0.00 0.27 -0.04 3.68 3.88 1qbhA4 PRO 284 HD3 -0.02 0.38 0.40 -0.04 3.65 4.37 1qbhA4 VAL 285 H -0.09 -0.08 -0.52 -0.55 8.24 7.00 1qbhA4 VAL 285 HA -0.16 0.17 0.39 -0.75 4.13 3.77 1qbhA4 VAL 285 HB -0.21 -0.15 0.08 -0.04 2.12 1.80 1qbhA4 VAL 285 HG13 -0.53 0.07 0.07 -0.04 0.97 0.53 1qbhA4 VAL 285 HG23 -0.79 -0.01 0.02 -0.04 0.95 0.14 1qbhA4 GLN 286 H -0.07 0.07 -0.13 -0.55 8.47 7.80 1qbhA4 GLN 286 HA -0.04 0.21 0.62 -0.75 4.36 4.40 1qbhA4 GLN 286 HB2 0.00 -0.12 0.18 -0.04 2.15 2.17 1qbhA4 GLN 286 HB3 -0.00 0.18 0.06 -0.04 2.02 2.22 1qbhA4 GLN 286 HG2 -0.00 0.12 -0.16 -0.04 2.40 2.32 1qbhA4 GLN 286 HG3 0.03 -0.12 0.12 -0.04 2.39 2.38 1qbhA4 GLN 286 HE21 0.04 0.08 -0.02 -0.04 6.97 7.03 1qbhA4 GLN 286 HE22 0.08 -0.00 -0.01 -0.04 7.69 7.72 1qbhA4 PRO 287 HA -0.19 -0.01 0.22 -0.51 4.44 3.95 1qbhA4 PRO 287 HB2 -0.88 0.11 0.03 -0.04 2.28 1.51 1qbhA4 PRO 287 HB3 -0.69 0.02 0.12 -0.04 2.02 1.44 1qbhA4 PRO 287 HG2 -0.04 0.15 0.04 -0.04 2.03 2.14 1qbhA4 PRO 287 HG3 -0.04 0.01 0.00 -0.04 2.03 1.96 1qbhA4 PRO 287 HD2 -0.10 0.13 0.09 -0.04 3.68 3.76 1qbhA4 PRO 287 HD3 -0.06 0.28 -0.25 -0.04 3.65 3.58 1qbhA4 GLU 288 H -0.12 0.14 -0.40 -0.55 8.60 7.67 1qbhA4 GLU 288 HA -0.16 0.16 0.48 -0.75 4.29 4.02 1qbhA4 GLU 288 HB2 -0.06 0.02 0.06 -0.04 2.09 2.07 1qbhA4 GLU 288 HB3 -0.03 0.01 0.01 -0.04 1.99 1.94 1qbhA4 GLU 288 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 1qbhA4 GLU 288 HG3 -0.03 0.03 0.07 -0.04 2.34 2.37 1qbhA4 GLN 289 H -0.07 0.34 -0.10 -0.55 8.47 8.10 1qbhA4 GLN 289 HA 0.04 0.16 0.57 -0.75 4.36 4.39 1qbhA4 GLN 289 HB2 -0.01 0.12 0.15 -0.04 2.15 2.37 1qbhA4 GLN 289 HB3 0.15 -0.04 0.06 -0.04 2.02 2.15 1qbhA4 GLN 289 HG2 0.08 -0.02 -0.05 -0.04 2.40 2.37 1qbhA4 GLN 289 HG3 0.08 0.03 0.06 -0.04 2.39 2.52 1qbhA4 GLN 289 HE21 0.26 -0.01 0.04 -0.04 6.97 7.21 1qbhA4 GLN 289 HE22 0.28 0.01 0.01 -0.04 7.69 7.95 1qbhA4 LEU 290 H -0.14 0.20 -0.14 -0.55 8.37 7.74 1qbhA4 LEU 290 HA -0.30 0.02 0.36 -0.75 4.35 3.68 1qbhA4 LEU 290 HB2 -0.11 0.23 0.12 -0.04 1.64 1.83 1qbhA4 LEU 290 HB3 0.29 -0.04 -0.21 -0.04 1.64 1.64 1qbhA4 LEU 290 HG 0.69 0.01 0.01 -0.04 1.64 2.30 1qbhA4 LEU 290 HD13 0.17 -0.03 -0.14 -0.04 0.93 0.89 1qbhA4 LEU 290 HD23 0.67 -0.01 -0.03 -0.04 0.89 1.49 1qbhA4 ALA 291 H -0.23 0.37 -0.27 -0.55 8.40 7.72 1qbhA4 ALA 291 HA -0.25 0.22 0.40 -0.75 4.34 3.96 1qbhA4 ALA 291 HB3 -0.32 0.04 0.08 -0.04 1.41 1.17 1qbhA4 SER 292 H -0.23 0.22 -0.62 -0.55 8.46 7.29 1qbhA4 SER 292 HA 0.12 0.12 0.70 -0.75 4.49 4.67 1qbhA4 SER 292 HB2 0.09 0.03 0.06 -0.04 3.95 4.08 1qbhA4 SER 292 HB3 0.22 0.07 0.12 -0.04 3.93 4.29 1qbhA4 ALA 293 H -0.79 0.32 0.03 -0.55 8.40 7.41 1qbhA4 ALA 293 HA -1.56 0.07 0.51 -0.75 4.34 2.60 1qbhA4 ALA 293 HB3 -1.74 -0.02 -0.05 -0.04 1.41 -0.44 1qbhA4 GLY 294 H -0.24 0.37 -0.15 -0.55 8.43 7.86 1qbhA4 GLY 294 HA2 0.22 0.07 0.12 -0.51 4.01 3.91 1qbhA4 GLY 294 HA3 -0.11 -0.02 0.51 -0.51 4.01 3.88 1qbhA4 PHE 295 H 0.10 0.56 0.08 -0.55 8.34 8.52 1qbhA4 PHE 295 HA 0.09 0.09 0.61 -0.75 4.62 4.66 1qbhA4 PHE 295 HB2 0.17 -0.07 -0.01 -0.04 3.15 3.19 1qbhA4 PHE 295 HB3 0.48 -0.13 0.11 -0.04 3.06 3.49 1qbhA4 PHE 295 HD2 0.05 0.02 -0.46 -0.04 7.28 6.85 1qbhA4 PHE 295 HE2 -0.42 -0.01 -0.01 -0.04 7.38 6.91 1qbhA4 PHE 295 HZ 0.10 0.03 0.02 -0.04 7.32 7.43 1qbhA4 TYR 296 H 0.86 0.17 -0.01 -0.55 8.29 8.76 1qbhA4 TYR 296 HA 0.14 0.36 0.29 -0.75 4.56 4.59 1qbhA4 TYR 296 HB2 0.11 0.03 0.08 -0.04 3.06 3.24 1qbhA4 TYR 296 HB3 0.25 -0.15 -0.10 -0.04 2.98 2.94 1qbhA4 TYR 296 HD2 -0.24 -0.05 -0.11 -0.04 7.15 6.71 1qbhA4 TYR 296 HE2 -0.23 -0.01 0.02 -0.04 6.85 6.59 1qbhA4 TYR 297 H 0.12 0.20 -0.92 -0.55 8.29 7.13 1qbhA4 TYR 297 HA 0.07 0.00 0.23 -0.75 4.56 4.12 1qbhA4 TYR 297 HB2 -0.24 0.16 0.20 -0.04 3.06 3.13 1qbhA4 TYR 297 HB3 -0.63 -0.08 -0.23 -0.04 2.98 2.00 1qbhA4 TYR 297 HD2 -0.19 -0.03 -0.26 -0.04 7.15 6.62 1qbhA4 TYR 297 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.80 1qbhA4 VAL 298 H 0.05 0.64 -1.13 -0.55 8.24 7.25 1qbhA4 VAL 298 HA 0.20 0.13 0.51 -0.75 4.13 4.22 1qbhA4 VAL 298 HB -0.02 -0.06 -0.16 -0.04 2.12 1.85 1qbhA4 VAL 298 HG13 0.14 -0.01 0.05 -0.04 0.97 1.10 1qbhA4 VAL 298 HG23 -0.43 0.11 0.07 -0.04 0.95 0.67 1qbhA4 GLY 299 H 0.06 -0.15 -0.87 -0.55 8.43 6.92 1qbhA4 GLY 299 HA2 -0.29 0.20 0.73 -0.51 4.01 4.13 1qbhA4 GLY 299 HA3 -0.02 -0.13 0.23 -0.51 4.01 3.59 1qbhA4 ARG 300 H 0.01 0.19 0.02 -0.55 8.46 8.13 1qbhA4 ARG 300 HA 0.16 0.14 0.50 -0.75 4.34 4.39 1qbhA4 ARG 300 HB2 0.07 -0.03 -0.05 -0.04 1.90 1.84 1qbhA4 ARG 300 HB3 0.09 -0.02 -0.07 -0.04 1.80 1.76 1qbhA4 ARG 300 HG2 0.21 -0.09 0.02 -0.04 1.67 1.76 1qbhA4 ARG 300 HG3 0.30 0.27 -0.22 -0.04 1.67 1.97 1qbhA4 ARG 300 HD2 0.25 -0.05 0.00 -0.04 3.22 3.38 1qbhA4 ARG 300 HD3 0.24 0.29 -0.08 -0.04 3.22 3.64 1qbhA4 ASN 301 H 0.11 0.18 -0.11 -0.55 8.53 8.17 1qbhA4 ASN 301 HA 0.09 0.31 0.37 -0.75 4.76 4.78 1qbhA4 ASN 301 HB2 0.05 -0.03 -0.09 -0.04 2.88 2.77 1qbhA4 ASN 301 HB3 0.07 0.04 0.08 -0.04 2.79 2.94 1qbhA4 ASN 301 HD21 0.05 -0.00 0.02 -0.04 7.03 7.05 1qbhA4 ASN 301 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 1qbhA4 ASP 302 H 0.07 -0.01 0.14 -0.55 8.40 8.05 1qbhA4 ASP 302 HA 0.44 0.18 0.76 -0.75 4.63 5.24 1qbhA4 ASP 302 HB2 0.16 0.05 0.03 -0.04 2.71 2.91 1qbhA4 ASP 302 HB3 0.07 -0.10 0.16 -0.04 2.70 2.80 1qbhA4 ASP 303 H -0.02 0.03 0.12 -0.55 8.40 7.98 1qbhA4 ASP 303 HA -0.29 0.10 0.41 -0.75 4.63 4.09 1qbhA4 ASP 303 HB2 -0.21 0.06 0.13 -0.04 2.71 2.65 1qbhA4 ASP 303 HB3 -0.14 0.04 0.13 -0.04 2.70 2.68 1qbhA4 VAL 304 H -0.40 0.56 -0.19 -0.55 8.24 7.67 1qbhA4 VAL 304 HA -0.14 -0.09 0.36 -0.75 4.13 3.50 1qbhA4 VAL 304 HB -0.58 0.10 0.09 -0.04 2.12 1.69 1qbhA4 VAL 304 HG13 0.17 -0.11 -0.14 -0.04 0.97 0.84 1qbhA4 VAL 304 HG23 -1.49 0.07 0.08 -0.04 0.95 -0.43 1qbhA4 LYS 305 H -0.08 0.24 0.32 -0.55 8.42 8.34 1qbhA4 LYS 305 HA -0.08 -0.04 0.21 -0.75 4.32 3.66 1qbhA4 LYS 305 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 1qbhA4 LYS 305 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 1qbhA4 LYS 305 HG2 -0.09 0.05 -0.01 -0.04 1.46 1.37 1qbhA4 LYS 305 HG3 -0.12 0.21 -0.01 -0.04 1.46 1.51 1qbhA4 LYS 305 HD2 -0.02 -0.08 -0.01 -0.04 1.69 1.55 1qbhA4 LYS 305 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1qbhA4 LYS 305 HE2 -0.07 0.03 0.04 -0.04 2.99 2.95 1qbhA4 LYS 305 HE3 -0.09 -0.02 0.03 -0.04 2.99 2.87 1qbhA4 CYS 306 H -0.01 -0.18 -0.33 -0.55 8.50 7.43 1qbhA4 CYS 306 HA -0.07 0.31 0.36 -0.75 4.58 4.42 1qbhA4 CYS 306 HB2 0.27 0.14 -0.06 -0.04 2.97 3.28 1qbhA4 CYS 306 HB3 0.13 0.22 -0.09 -0.04 2.97 3.18 1qbhA4 PHE 307 H 0.24 -0.05 0.19 -0.55 8.34 8.17 1qbhA4 PHE 307 HA 0.14 0.21 0.78 -0.75 4.62 4.99 1qbhA4 PHE 307 HB2 0.29 -0.16 0.17 -0.04 3.15 3.41 1qbhA4 PHE 307 HB3 0.14 -0.04 -0.12 -0.04 3.06 3.00 1qbhA4 PHE 307 HD2 0.11 -0.04 -0.09 -0.04 7.28 7.22 1qbhA4 PHE 307 HE2 0.13 -0.02 -0.06 -0.04 7.38 7.40 1qbhA4 PHE 307 HZ 0.17 0.10 -0.07 -0.04 7.32 7.48 1qbhA4 CYS 308 H 0.50 0.04 0.23 -0.55 8.50 8.72 1qbhA4 CYS 308 HA 0.19 0.11 0.46 -0.75 4.58 4.59 1qbhA4 CYS 308 HB2 0.39 0.06 0.19 -0.04 2.97 3.57 1qbhA4 CYS 308 HB3 0.26 -0.37 0.11 -0.04 2.97 2.92 1qbhA4 CYS 309 H 0.18 -0.13 0.01 -0.55 8.50 8.01 1qbhA4 CYS 309 HA 0.00 0.09 0.72 -0.75 4.58 4.64 1qbhA4 CYS 309 HB2 0.11 -0.25 0.12 -0.04 2.97 2.90 1qbhA4 CYS 309 HB3 0.07 0.27 -0.19 -0.04 2.97 3.08 1qbhA4 ASP 310 H 0.02 0.29 0.36 -0.55 8.40 8.52 1qbhA4 ASP 310 HA 0.05 0.19 0.81 -0.75 4.63 4.92 1qbhA4 ASP 310 HB2 0.02 -0.04 0.14 -0.04 2.71 2.78 1qbhA4 ASP 310 HB3 0.03 0.03 0.04 -0.04 2.70 2.75 1qbhA4 GLY 311 H 0.06 0.12 0.24 -0.55 8.43 8.30 1qbhA4 GLY 311 HA2 0.01 0.15 0.89 -0.51 4.01 4.55 1qbhA4 GLY 311 HA3 0.07 0.07 0.34 -0.51 4.01 3.97 1qbhA4 GLY 312 H -0.09 0.58 0.30 -0.55 8.43 8.68 1qbhA4 GLY 312 HA2 0.26 0.02 0.37 -0.51 4.01 4.15 1qbhA4 GLY 312 HA3 0.04 0.09 0.24 -0.51 4.01 3.87 1qbhA4 LEU 313 H -0.36 0.68 0.18 -0.55 8.37 8.33 1qbhA4 LEU 313 HA -0.59 0.08 0.23 -0.75 4.35 3.31 1qbhA4 LEU 313 HB2 -1.04 0.15 -0.23 -0.04 1.64 0.48 1qbhA4 LEU 313 HB3 -2.83 -0.03 -0.19 -0.04 1.64 -1.46 1qbhA4 LEU 313 HG -0.82 -0.08 0.04 -0.04 1.64 0.75 1qbhA4 LEU 313 HD13 -0.38 0.01 0.09 -0.04 0.93 0.61 1qbhA4 LEU 313 HD23 -0.52 0.00 -0.04 -0.04 0.89 0.29 1qbhA4 ARG 314 H -0.74 0.31 0.09 -0.55 8.46 7.57 1qbhA4 ARG 314 HA -0.46 0.12 0.69 -0.75 4.34 3.94 1qbhA4 ARG 314 HB2 -0.84 0.02 -0.08 -0.04 1.90 0.96 1qbhA4 ARG 314 HB3 -0.50 -0.06 0.05 -0.04 1.80 1.25 1qbhA4 ARG 314 HG2 -1.02 -0.03 -0.20 -0.04 1.67 0.38 1qbhA4 ARG 314 HG3 -1.26 -0.00 -0.01 -0.04 1.67 0.35 1qbhA4 ARG 314 HD2 -0.18 -0.05 -0.13 -0.04 3.22 2.82 1qbhA4 ARG 314 HD3 -0.24 0.06 -0.17 -0.04 3.22 2.83 1qbhA4 CYS 315 H -0.37 0.45 0.10 -0.55 8.50 8.13 1qbhA4 CYS 315 HA -0.09 0.13 0.56 -0.75 4.58 4.43 1qbhA4 CYS 315 HB2 -0.08 0.08 -0.13 -0.04 2.97 2.80 1qbhA4 CYS 315 HB3 0.30 -0.04 -0.02 -0.04 2.97 3.16 1qbhA4 TRP 316 H 0.24 0.65 0.26 -0.55 7.97 8.57 1qbhA4 TRP 316 HA 0.06 0.05 0.15 -0.75 4.62 4.12 1qbhA4 TRP 316 HB2 0.06 -0.24 -0.00 -0.04 3.23 3.01 1qbhA4 TRP 316 HB3 0.07 0.14 0.23 -0.04 3.23 3.62 1qbhA4 TRP 316 HD1 -0.09 0.04 -0.33 -0.04 7.22 6.80 1qbhA4 TRP 316 HE1 -1.37 0.02 -0.14 -0.04 10.20 8.67 1qbhA4 TRP 316 HE3 0.07 -0.05 -0.27 -0.04 7.59 7.30 1qbhA4 TRP 316 HZ2 -0.12 -0.02 -0.04 -0.04 7.44 7.23 1qbhA4 TRP 316 HZ3 0.04 -0.07 -0.58 -0.04 7.13 6.48 1qbhA4 TRP 316 HH2 0.24 -0.06 -0.03 -0.04 7.19 7.29 1qbhA4 GLU 317 H 0.30 -0.03 0.03 -0.55 8.60 8.34 1qbhA4 GLU 317 HA 0.14 0.20 0.52 -0.75 4.29 4.40 1qbhA4 GLU 317 HB2 0.11 0.02 -0.02 -0.04 2.09 2.16 1qbhA4 GLU 317 HB3 0.07 -0.04 0.06 -0.04 1.99 2.03 1qbhA4 GLU 317 HG2 0.06 0.01 0.05 -0.04 2.34 2.41 1qbhA4 GLU 317 HG3 0.08 0.07 0.13 -0.04 2.34 2.58 1qbhA4 SER 318 H 0.07 -0.01 0.06 -0.55 8.46 8.04 1qbhA4 SER 318 HA -0.18 0.14 0.65 -0.75 4.49 4.35 1qbhA4 SER 318 HB2 -0.01 0.02 -0.28 -0.04 3.95 3.64 1qbhA4 SER 318 HB3 -0.01 -0.02 0.05 -0.04 3.93 3.91 1qbhA4 GLY 319 H 0.03 0.15 0.12 -0.55 8.43 8.19 1qbhA4 GLY 319 HA2 0.02 0.19 0.33 -0.51 4.01 4.04 1qbhA4 GLY 319 HA3 0.04 0.04 0.40 -0.51 4.01 3.98 1qbhA4 ASP 320 H 0.12 0.44 -0.48 -0.55 8.40 7.93 1qbhA4 ASP 320 HA 0.17 0.15 0.76 -0.75 4.63 4.96 1qbhA4 ASP 320 HB2 0.61 -0.01 -0.03 -0.04 2.71 3.23 1qbhA4 ASP 320 HB3 0.37 0.12 0.05 -0.04 2.70 3.20 1qbhA4 ASP 321 H 0.21 0.12 0.19 -0.55 8.40 8.37 1qbhA4 ASP 321 HA 0.25 0.23 0.65 -0.75 4.63 5.01 1qbhA4 ASP 321 HB2 0.20 -0.09 0.15 -0.04 2.71 2.92 1qbhA4 ASP 321 HB3 0.36 -0.17 0.04 -0.04 2.70 2.88 1qbhA4 PRO 322 HA -0.20 0.16 0.51 -0.51 4.44 4.40 1qbhA4 PRO 322 HB2 -0.77 0.08 -0.00 -0.04 2.28 1.55 1qbhA4 PRO 322 HB3 0.32 0.01 0.05 -0.04 2.02 2.35 1qbhA4 PRO 322 HG2 -1.19 0.10 -0.15 -0.04 2.03 0.75 1qbhA4 PRO 322 HG3 -0.39 -0.02 -0.22 -0.04 2.03 1.35 1qbhA4 PRO 322 HD2 0.24 0.10 0.20 -0.04 3.68 4.18 1qbhA4 PRO 322 HD3 0.18 0.21 0.20 -0.04 3.65 4.19 1qbhA4 TRP 323 H 0.23 0.03 -0.35 -0.55 7.97 7.34 1qbhA4 TRP 323 HA -0.08 0.33 0.48 -0.75 4.62 4.59 1qbhA4 TRP 323 HB2 0.09 -0.08 -0.06 -0.04 3.23 3.14 1qbhA4 TRP 323 HB3 0.39 0.10 -0.15 -0.04 3.23 3.53 1qbhA4 TRP 323 HD1 -0.04 -0.05 0.02 -0.04 7.22 7.10 1qbhA4 TRP 323 HE1 -0.07 -0.01 0.00 -0.04 10.20 10.08 1qbhA4 TRP 323 HE3 0.16 0.10 0.06 -0.04 7.59 7.87 1qbhA4 TRP 323 HZ2 -0.06 -0.00 -0.03 -0.04 7.44 7.30 1qbhA4 TRP 323 HZ3 -0.04 0.02 -0.00 -0.04 7.13 7.07 1qbhA4 TRP 323 HH2 -0.01 0.06 -0.19 -0.04 7.19 7.01 1qbhA4 VAL 324 H 0.24 0.05 -0.11 -0.55 8.24 7.87 1qbhA4 VAL 324 HA -0.06 0.20 0.60 -0.75 4.13 4.11 1qbhA4 VAL 324 HB 0.06 0.09 0.04 -0.04 2.12 2.27 1qbhA4 VAL 324 HG13 0.22 0.01 -0.02 -0.04 0.97 1.14 1qbhA4 VAL 324 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 1qbhA4 GLU 325 H -0.17 0.14 -0.26 -0.55 8.60 7.76 1qbhA4 GLU 325 HA -0.92 0.08 0.31 -0.75 4.29 3.01 1qbhA4 GLU 325 HB2 -0.32 0.05 0.05 -0.04 2.09 1.83 1qbhA4 GLU 325 HB3 -0.43 0.03 0.04 -0.04 1.99 1.58 1qbhA4 GLU 325 HG2 -0.07 -0.05 0.08 -0.04 2.34 2.26 1qbhA4 GLU 325 HG3 -0.08 0.16 0.09 -0.04 2.34 2.48 1qbhA4 HIS 326 H -0.30 0.11 -0.61 -0.55 8.41 7.07 1qbhA4 HIS 326 HA -0.43 0.12 0.69 -0.75 4.63 4.26 1qbhA4 HIS 326 HB2 -0.44 -0.02 0.10 -0.04 3.26 2.86 1qbhA4 HIS 326 HB3 -0.43 -0.00 0.34 -0.04 3.20 3.06 1qbhA4 HIS 326 HD2 0.12 -0.04 0.00 -0.04 6.97 7.01 1qbhA4 HIS 326 HE1 0.37 -0.17 0.04 -0.04 7.75 7.94 1qbhA4 ALA 327 H -0.82 0.11 -1.26 -0.55 8.40 5.88 1qbhA4 ALA 327 HA -2.44 -0.02 -0.01 -0.75 4.34 1.12 1qbhA4 ALA 327 HB3 -0.98 0.02 0.17 -0.04 1.41 0.58 1qbhA4 LYS 328 H -0.64 0.57 0.14 -0.55 8.42 7.94 1qbhA4 LYS 328 HA -0.25 0.03 0.40 -0.75 4.32 3.75 1qbhA4 LYS 328 HB2 -1.19 0.06 0.25 -0.04 1.87 0.95 1qbhA4 LYS 328 HB3 -0.43 0.00 -0.07 -0.04 1.79 1.25 1qbhA4 LYS 328 HG2 -0.22 0.13 0.02 -0.04 1.46 1.35 1qbhA4 LYS 328 HG3 -0.43 -0.11 -0.07 -0.04 1.46 0.80 1qbhA4 LYS 328 HD2 -0.63 0.05 -0.00 -0.04 1.69 1.06 1qbhA4 LYS 328 HD3 -0.68 -0.03 -0.05 -0.04 1.68 0.87 1qbhA4 LYS 328 HE2 -0.24 0.00 -0.07 -0.04 2.99 2.64 1qbhA4 LYS 328 HE3 -0.43 0.03 -0.06 -0.04 2.99 2.49 1qbhA4 TRP 329 H -1.17 0.21 -0.02 -0.55 7.97 6.45 1qbhA4 TRP 329 HA -0.07 0.17 0.50 -0.75 4.62 4.47 1qbhA4 TRP 329 HB2 -0.08 -0.00 -0.03 -0.04 3.23 3.08 1qbhA4 TRP 329 HB3 -0.11 -0.03 -0.06 -0.04 3.23 2.99 1qbhA4 TRP 329 HD1 -0.10 0.08 -0.56 -0.04 7.22 6.60 1qbhA4 TRP 329 HE1 -0.04 0.03 -0.06 -0.04 10.20 10.09 1qbhA4 TRP 329 HE3 -0.13 0.02 -0.09 -0.04 7.59 7.34 1qbhA4 TRP 329 HZ2 -0.15 0.05 -0.27 -0.04 7.44 7.04 1qbhA4 TRP 329 HZ3 -0.14 -0.02 -0.11 -0.04 7.13 6.82 1qbhA4 TRP 329 HH2 -0.28 -0.04 -0.06 -0.04 7.19 6.76 1qbhA4 PHE 330 H -0.17 0.18 -0.49 -0.55 8.34 7.31 1qbhA4 PHE 330 HA 0.08 0.27 0.58 -0.75 4.62 4.80 1qbhA4 PHE 330 HB2 -0.12 0.00 -0.02 -0.04 3.15 2.97 1qbhA4 PHE 330 HB3 -0.25 -0.01 -0.03 -0.04 3.06 2.73 1qbhA4 PHE 330 HD2 -0.42 0.05 -0.14 -0.04 7.28 6.73 1qbhA4 PHE 330 HE2 0.07 -0.01 -0.05 -0.04 7.38 7.35 1qbhA4 PHE 330 HZ -0.09 -0.11 -0.07 -0.04 7.32 7.01 1qbhA4 PRO 331 HA 0.10 0.14 0.78 -0.51 4.44 4.95 1qbhA4 PRO 331 HB2 0.03 0.07 0.05 -0.04 2.28 2.39 1qbhA4 PRO 331 HB3 0.06 0.06 0.13 -0.04 2.02 2.23 1qbhA4 PRO 331 HG2 0.02 -0.10 0.23 -0.04 2.03 2.14 1qbhA4 PRO 331 HG3 0.04 0.06 0.03 -0.04 2.03 2.12 1qbhA4 PRO 331 HD2 0.11 0.03 0.45 -0.04 3.68 4.22 1qbhA4 PRO 331 HD3 0.11 0.25 0.19 -0.04 3.65 4.15 1qbhA4 ARG 332 H -0.06 0.39 0.20 -0.55 8.46 8.44 1qbhA4 ARG 332 HA -0.29 0.12 0.42 -0.75 4.34 3.83 1qbhA4 ARG 332 HB2 -0.05 -0.04 -0.08 -0.04 1.90 1.68 1qbhA4 ARG 332 HB3 -0.09 -0.07 -0.09 -0.04 1.80 1.51 1qbhA4 ARG 332 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.50 1qbhA4 ARG 332 HG3 -0.05 0.17 -0.07 -0.04 1.67 1.69 1qbhA4 ARG 332 HD2 -0.00 0.06 -0.12 -0.04 3.22 3.12 1qbhA4 ARG 332 HD3 -0.00 -0.00 -0.43 -0.04 3.22 2.75 1qbhA4 CYS 333 H -0.37 0.50 -0.06 -0.55 8.50 8.03 1qbhA4 CYS 333 HA -0.08 0.07 0.51 -0.75 4.58 4.32 1qbhA4 CYS 333 HB2 -0.40 0.20 0.02 -0.04 2.97 2.75 1qbhA4 CYS 333 HB3 -0.35 0.01 0.10 -0.04 2.97 2.69 1qbhA4 GLU 334 H 0.03 0.34 -0.04 -0.55 8.60 8.38 1qbhA4 GLU 334 HA 0.01 0.17 0.63 -0.75 4.29 4.35 1qbhA4 GLU 334 HB2 0.07 0.06 -0.00 -0.04 2.09 2.18 1qbhA4 GLU 334 HB3 0.04 0.07 0.11 -0.04 1.99 2.16 1qbhA4 GLU 334 HG2 -0.01 -0.03 -0.09 -0.04 2.34 2.18 1qbhA4 GLU 334 HG3 0.02 0.06 -0.03 -0.04 2.34 2.34 1qbhA4 PHE 335 H 0.21 -0.06 -0.05 -0.55 8.34 7.89 1qbhA4 PHE 335 HA 0.07 0.20 0.63 -0.75 4.62 4.77 1qbhA4 PHE 335 HB2 0.13 0.09 0.14 -0.04 3.15 3.47 1qbhA4 PHE 335 HB3 0.13 -0.18 0.21 -0.04 3.06 3.18 1qbhA4 PHE 335 HD2 0.15 -0.16 -0.23 -0.04 7.28 7.00 1qbhA4 PHE 335 HE2 0.03 0.11 0.00 -0.04 7.38 7.48 1qbhA4 PHE 335 HZ -0.06 0.07 -0.25 -0.04 7.32 7.04 1qbhA4 LEU 336 H 0.04 0.01 -0.12 -0.55 8.37 7.75 1qbhA4 LEU 336 HA 0.31 0.18 0.43 -0.75 4.35 4.51 1qbhA4 LEU 336 HB2 -0.38 0.03 0.09 -0.04 1.64 1.34 1qbhA4 LEU 336 HB3 0.16 0.07 0.06 -0.04 1.64 1.88 1qbhA4 LEU 336 HG 0.38 -0.13 0.15 -0.04 1.64 2.00 1qbhA4 LEU 336 HD13 0.44 -0.03 0.07 -0.04 0.93 1.38 1qbhA4 LEU 336 HD23 -0.09 0.10 0.12 -0.04 0.89 0.98 1qbhA4 ILE 337 H 0.09 0.14 -0.89 -0.55 8.25 7.04 1qbhA4 ILE 337 HA 0.02 0.01 0.29 -0.75 4.18 3.76 1qbhA4 ILE 337 HB -0.03 0.13 0.34 -0.04 1.89 2.29 1qbhA4 ILE 337 HG12 -0.03 0.01 0.07 -0.04 1.49 1.50 1qbhA4 ILE 337 HG13 -0.00 0.02 0.14 -0.04 1.21 1.32 1qbhA4 ILE 337 HG23 0.04 0.05 -0.03 -0.04 0.93 0.94 1qbhA4 ILE 337 HD13 -0.10 0.00 0.07 -0.04 0.88 0.80 1qbhA4 ARG 338 H 0.13 0.11 -1.27 -0.55 8.46 6.87 1qbhA4 ARG 338 HA 0.06 0.22 0.38 -0.75 4.34 4.24 1qbhA4 ARG 338 HB2 0.08 -0.04 0.13 -0.04 1.90 2.03 1qbhA4 ARG 338 HB3 0.06 0.06 0.04 -0.04 1.80 1.92 1qbhA4 ARG 338 HG2 0.14 -0.08 -0.06 -0.04 1.67 1.63 1qbhA4 ARG 338 HG3 0.17 -0.01 0.13 -0.04 1.67 1.92 1qbhA4 ARG 338 HD2 0.08 -0.04 0.06 -0.04 3.22 3.29 1qbhA4 ARG 338 HD3 0.07 -0.03 0.01 -0.04 3.22 3.23 1qbhA4 MET 339 H 0.09 0.15 0.16 -0.55 8.47 8.33 1qbhA4 MET 339 HA 0.01 0.23 0.52 -0.75 4.52 4.51 1qbhA4 MET 339 HB2 0.01 0.01 0.07 -0.04 2.15 2.21 1qbhA4 MET 339 HB3 -0.04 0.03 0.12 -0.04 2.03 2.09 1qbhA4 MET 339 HG2 0.00 0.07 -0.05 -0.04 2.63 2.60 1qbhA4 MET 339 HG3 0.03 -0.04 -0.07 -0.04 2.56 2.44 1qbhA4 MET 339 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 1qbhA4 LYS 340 H 0.10 0.09 -0.04 -0.55 8.42 8.02 1qbhA4 LYS 340 HA 0.02 0.12 1.06 -0.75 4.32 4.77 1qbhA4 LYS 340 HB2 0.23 0.12 0.27 -0.04 1.87 2.44 1qbhA4 LYS 340 HB3 0.41 0.07 0.11 -0.04 1.79 2.34 1qbhA4 LYS 340 HG2 0.32 0.11 0.06 -0.04 1.46 1.91 1qbhA4 LYS 340 HG3 -0.13 -0.04 0.11 -0.04 1.46 1.35 1qbhA4 LYS 340 HD2 -1.15 0.01 -0.03 -0.04 1.69 0.48 1qbhA4 LYS 340 HD3 -0.35 0.11 -0.20 -0.04 1.68 1.20 1qbhA4 LYS 340 HE2 -0.02 -0.23 -0.27 -0.04 2.99 2.44 1qbhA4 LYS 340 HE3 0.18 0.08 -0.01 -0.04 2.99 3.19 1qbhA4 GLY 341 H 0.12 0.31 -0.06 -0.55 8.43 8.25 1qbhA4 GLY 341 HA2 0.11 -0.01 0.23 -0.51 4.01 3.83 1qbhA4 GLY 341 HA3 0.05 0.10 0.30 -0.51 4.01 3.95 1qbhA4 GLN 342 H 0.05 0.11 -0.71 -0.55 8.47 7.37 1qbhA4 GLN 342 HA 0.02 0.18 0.82 -0.75 4.36 4.63 1qbhA4 GLN 342 HB2 0.01 0.05 0.04 -0.04 2.15 2.21 1qbhA4 GLN 342 HB3 0.01 -0.04 0.16 -0.04 2.02 2.11 1qbhA4 GLN 342 HG2 0.03 0.23 0.04 -0.04 2.40 2.65 1qbhA4 GLN 342 HG3 0.02 -0.07 0.04 -0.04 2.39 2.34 1qbhA4 GLN 342 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.88 1qbhA4 GLN 342 HE22 0.02 0.12 0.01 -0.04 7.69 7.80 1qbhA4 GLU 343 H 0.05 0.28 -0.34 -0.55 8.60 8.04 1qbhA4 GLU 343 HA -0.01 0.16 0.64 -0.75 4.29 4.32 1qbhA4 GLU 343 HB2 -0.09 0.10 0.12 -0.04 2.09 2.18 1qbhA4 GLU 343 HB3 -0.07 -0.02 0.05 -0.04 1.99 1.90 1qbhA4 GLU 343 HG2 -0.03 0.13 -0.22 -0.04 2.34 2.18 1qbhA4 GLU 343 HG3 -0.03 -0.10 -0.25 -0.04 2.34 1.92 1qbhA4 PHE 344 H 0.08 0.24 0.29 -0.55 8.34 8.39 1qbhA4 PHE 344 HA -0.14 0.07 0.53 -0.75 4.62 4.32 1qbhA4 PHE 344 HB2 -0.13 -0.04 0.33 -0.04 3.15 3.27 1qbhA4 PHE 344 HB3 0.01 -0.01 0.17 -0.04 3.06 3.18 1qbhA4 PHE 344 HD2 -0.08 -0.08 -0.01 -0.04 7.28 7.07 1qbhA4 PHE 344 HE2 0.08 -0.01 -0.04 -0.04 7.38 7.37 1qbhA4 PHE 344 HZ 0.01 -0.27 -0.74 -0.04 7.32 6.29 1qbhA4 VAL 345 H 0.19 0.43 0.04 -0.55 8.24 8.34 1qbhA4 VAL 345 HA -0.08 0.00 0.30 -0.75 4.13 3.60 1qbhA4 VAL 345 HB 0.03 0.06 0.03 -0.04 2.12 2.21 1qbhA4 VAL 345 HG13 0.11 0.03 -0.04 -0.04 0.97 1.03 1qbhA4 VAL 345 HG23 0.06 0.00 -0.12 -0.04 0.95 0.85 1qbhA4 ASP 346 H 0.05 0.08 -0.59 -0.55 8.40 7.39 1qbhA4 ASP 346 HA -0.00 0.10 0.25 -0.75 4.63 4.22 1qbhA4 ASP 346 HB2 0.01 -0.10 -0.40 -0.04 2.71 2.18 1qbhA4 ASP 346 HB3 -0.00 0.18 -0.15 -0.04 2.70 2.68 1qbhA4 GLU 347 H 0.02 0.19 -0.74 -0.55 8.60 7.52 1qbhA4 GLU 347 HA -0.04 0.11 0.79 -0.75 4.29 4.39 1qbhA4 GLU 347 HB2 -0.03 0.14 0.15 -0.04 2.09 2.30 1qbhA4 GLU 347 HB3 0.01 0.04 0.21 -0.04 1.99 2.20 1qbhA4 GLU 347 HG2 -0.06 -0.05 -0.02 -0.04 2.34 2.17 1qbhA4 GLU 347 HG3 -0.06 -0.05 -0.07 -0.04 2.34 2.11 1qbhA4 ILE 348 H 0.03 0.80 0.31 -0.55 8.25 8.84 1qbhA4 ILE 348 HA -0.34 0.03 0.35 -0.75 4.18 3.47 1qbhA4 ILE 348 HB -0.17 -0.00 -0.12 -0.04 1.89 1.55 1qbhA4 ILE 348 HG12 0.02 -0.00 -0.01 -0.04 1.49 1.46 1qbhA4 ILE 348 HG13 -0.38 0.00 -0.03 -0.04 1.21 0.76 1qbhA4 ILE 348 HG23 -0.51 0.01 -0.16 -0.04 0.93 0.23 1qbhA4 ILE 348 HD13 -0.88 -0.01 0.01 -0.04 0.88 -0.03 1qbhA4 GLN 349 H -0.10 0.77 -0.11 -0.55 8.47 8.48 1qbhA4 GLN 349 HA -0.06 0.08 0.52 -0.75 4.36 4.15 1qbhA4 GLN 349 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 1qbhA4 GLN 349 HB3 -0.01 -0.10 0.05 -0.04 2.02 1.92 1qbhA4 GLN 349 HG2 -0.01 0.05 -0.16 -0.04 2.40 2.24 1qbhA4 GLN 349 HG3 -0.03 0.05 -0.36 -0.04 2.39 2.01 1qbhA4 GLN 349 HE21 0.00 -0.03 -0.12 -0.04 6.97 6.79 1qbhA4 GLN 349 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.57 1qbhA4 GLY 350 H -0.09 0.25 -0.69 -0.55 8.43 7.35 1qbhA4 GLY 350 HA2 -0.05 0.06 0.51 -0.51 4.01 4.03 1qbhA4 GLY 350 HA3 -0.06 0.08 0.30 -0.51 4.01 3.81 1qbhA4 ARG 351 H -0.17 0.25 -0.27 -0.55 8.46 7.72 1qbhA4 ARG 351 HA -0.06 0.04 0.44 -0.75 4.34 4.01 1qbhA4 ARG 351 HB2 -0.54 0.11 0.01 -0.04 1.90 1.44 1qbhA4 ARG 351 HB3 -0.09 -0.08 0.05 -0.04 1.80 1.63 1qbhA4 ARG 351 HG2 -0.11 -0.02 -0.04 -0.04 1.67 1.46 1qbhA4 ARG 351 HG3 -0.23 0.15 0.03 -0.04 1.67 1.59 1qbhA4 ARG 351 HD2 -0.29 -0.05 -0.03 -0.04 3.22 2.81 1qbhA4 ARG 351 HD3 -0.13 -0.03 -0.02 -0.04 3.22 3.00 1qbhA4 TYR 352 H -0.14 0.26 -0.27 -0.55 8.29 7.59 1qbhA4 TYR 352 HA -0.60 0.11 0.72 -0.75 4.56 4.04 1qbhA4 TYR 352 HB2 -0.18 -0.02 0.16 -0.04 3.06 2.98 1qbhA4 TYR 352 HB3 -0.35 -0.07 -0.00 -0.04 2.98 2.52 1qbhA4 TYR 352 HD2 -0.13 0.10 -0.30 -0.04 7.15 6.79 1qbhA4 TYR 352 HE2 -0.14 -0.02 -0.09 -0.04 6.85 6.56 1qbhA4 PRO 353 HA -0.06 0.16 0.37 -0.51 4.44 4.40 1qbhA4 PRO 353 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.26 1qbhA4 PRO 353 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 1qbhA4 PRO 353 HG2 -0.06 -0.02 -0.04 -0.04 2.03 1.87 1qbhA4 PRO 353 HG3 -0.03 0.01 0.02 -0.04 2.03 1.99 1qbhA4 PRO 353 HD2 -0.24 0.13 0.22 -0.04 3.68 3.75 1qbhA4 PRO 353 HD3 -0.08 0.24 -0.25 -0.04 3.65 3.52 1qbhA4 HIS 354 H -0.59 0.03 -0.82 -0.55 8.41 6.48 1qbhA4 HIS 354 HA -0.00 0.16 0.68 -0.75 4.63 4.72 1qbhA4 HIS 354 HB2 -0.05 -0.01 0.13 -0.04 3.26 3.30 1qbhA4 HIS 354 HB3 -0.03 -0.03 -0.00 -0.04 3.20 3.10 1qbhA4 HIS 354 HD2 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1qbhA4 HIS 354 HE1 -1.10 -0.02 -0.07 -0.04 7.75 6.52 1qbhA4 LEU 355 H -0.01 0.30 -0.33 -0.55 8.37 7.78 1qbhA4 LEU 355 HA 0.12 0.15 0.67 -0.75 4.35 4.53 1qbhA4 LEU 355 HB2 0.09 0.22 0.18 -0.04 1.64 2.08 1qbhA4 LEU 355 HB3 0.06 -0.05 0.12 -0.04 1.64 1.72 1qbhA4 LEU 355 HG 0.09 -0.06 0.15 -0.04 1.64 1.79 1qbhA4 LEU 355 HD13 0.12 0.03 0.03 -0.04 0.93 1.06 1qbhA4 LEU 355 HD23 0.07 0.01 -0.07 -0.04 0.89 0.86 1qbhA4 LEU 356 H 0.07 0.13 0.12 -0.55 8.37 8.14 1qbhA4 LEU 356 HA 0.05 0.04 0.30 -0.75 4.35 3.98 1qbhA4 LEU 356 HB2 0.03 0.18 0.09 -0.04 1.64 1.89 1qbhA4 LEU 356 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 1qbhA4 LEU 356 HG 0.02 -0.03 -0.18 -0.04 1.64 1.42 1qbhA4 LEU 356 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 1qbhA4 LEU 356 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87 1qbhA4 GLU 357 H 0.06 0.18 -0.02 -0.55 8.60 8.27 1qbhA4 GLU 357 HA 0.03 0.09 0.62 -0.75 4.29 4.27 1qbhA4 GLU 357 HB2 0.05 0.05 0.04 -0.04 2.09 2.19 1qbhA4 GLU 357 HB3 0.05 0.04 0.20 -0.04 1.99 2.24 1qbhA4 GLU 357 HG2 0.03 0.07 -0.03 -0.04 2.34 2.37 1qbhA4 GLU 357 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 1qbhA4 GLN 358 H 0.02 0.35 0.14 -0.55 8.47 8.43 1qbhA4 GLN 358 HA 0.02 0.16 0.62 -0.75 4.36 4.40 1qbhA4 GLN 358 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 1qbhA4 GLN 358 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1qbhA4 GLN 358 HG2 0.02 0.01 -0.13 -0.04 2.40 2.25 1qbhA4 GLN 358 HG3 0.02 0.10 -0.02 -0.04 2.39 2.44 1qbhA4 GLN 358 HE21 0.01 0.02 -0.02 -0.04 6.97 6.93 1qbhA4 GLN 358 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1qbhA4 LEU 359 H 0.02 -0.01 -0.19 -0.55 8.37 7.65 1qbhA4 LEU 359 HA 0.01 0.13 0.66 -0.75 4.35 4.39 1qbhA4 LEU 359 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1qbhA4 LEU 359 HB3 0.01 -0.02 0.07 -0.04 1.64 1.66 1qbhA4 LEU 359 HG 0.01 0.03 -0.14 -0.04 1.64 1.51 1qbhA4 LEU 359 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1qbhA4 LEU 359 HD23 0.02 -0.02 0.05 -0.04 0.89 0.89 1qbhA4 LEU 360 H 0.01 0.65 0.33 -0.55 8.37 8.81 1qbhA4 LEU 360 HA 0.01 0.02 0.25 -0.75 4.35 3.87 1qbhA4 LEU 360 HB2 0.01 0.11 -0.28 -0.04 1.64 1.44 1qbhA4 LEU 360 HB3 0.01 0.13 -0.01 -0.04 1.64 1.73 1qbhA4 LEU 360 HG 0.02 0.06 0.14 -0.04 1.64 1.82 1qbhA4 LEU 360 HD13 0.02 0.00 0.00 -0.04 0.93 0.91 1qbhA4 LEU 360 HD23 0.01 0.02 0.10 -0.04 0.89 0.98 1qbhA4 SER 361 H 0.01 0.18 0.18 -0.55 8.46 8.28 1qbhA4 SER 361 HA 0.00 0.12 0.85 -0.75 4.49 4.71 1qbhA4 SER 361 HB2 0.00 0.07 0.06 -0.04 3.95 4.05 1qbhA4 SER 361 HB3 0.00 -0.04 0.14 -0.04 3.93 4.00 1qbhA4 THR 362 H 0.00 0.06 0.13 -0.55 8.28 7.93 1qbhA4 THR 362 HA 0.01 0.15 0.57 -0.75 4.39 4.36 1qbhA4 THR 362 HB 0.01 0.02 0.13 -0.04 4.32 4.43 1qbhA4 THR 362 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 1qbhA4 SER 363 H 0.01 0.11 0.05 -0.55 8.46 8.08 1qbhA4 SER 363 HA 0.01 0.18 0.35 -0.75 4.49 4.28 1qbhA4 SER 363 HB2 0.01 -0.00 0.09 -0.04 3.95 4.00 1qbhA4 SER 363 HB3 0.01 0.04 0.07 -0.04 3.93 4.00