============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 12 0.840 79.606 70.102 21.751 -99.200 -91.000 PHE 19 1.000 87.692 68.023 26.628 -99.200 -91.000 TRP 22 1.040 88.289 65.976 31.355 -99.200 -91.000 TRP6 22 1.020 90.251 67.201 30.841 -99.200 -91.000 TYR 24 0.840 92.862 65.752 34.622 -99.200 -91.000 PHE 36 1.000 89.092 76.718 26.828 -99.200 -91.000 TYR 37 0.840 92.369 71.430 20.670 -99.200 -91.000 PHE 48 1.000 87.399 76.897 17.390 -99.200 -91.000 HIS 49 0.900 88.924 81.810 16.053 -99.200 -91.000 TRP 57 1.040 90.731 73.506 33.198 -99.200 -91.000 TRP6 57 1.020 89.258 75.265 32.613 -99.200 -91.000 TRP 64 1.040 81.085 79.686 27.103 -99.200 -91.000 TRP6 64 1.020 82.208 80.401 25.150 -99.200 -91.000 HIS 67 0.900 88.076 80.735 25.352 -99.200 -91.000 TRP 70 1.040 93.035 82.494 33.108 -99.200 -91.000 TRP6 70 1.020 94.712 83.518 34.425 -99.200 -91.000 TYR 71 0.840 94.521 82.198 26.968 -99.200 -91.000 TYR 76 0.840 84.294 79.588 19.947 -99.200 -91.000 HIS 83 0.900 84.303 94.769 23.252 -99.200 -91.000 TYR 85 0.840 80.822 85.954 29.236 -99.200 -91.000 HIS 90 0.900 89.096 90.535 31.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xb0A1 THR 254 HA 0.07 -0.07 0.21 -0.75 4.39 3.85 1xb0A1 ASN 255 H 0.09 0.16 -0.02 -0.55 8.53 8.22 1xb0A1 ASN 255 HA 0.09 0.06 0.47 -0.75 4.76 4.63 1xb0A1 ASN 255 HB2 0.05 0.21 -0.09 -0.04 2.88 3.00 1xb0A1 ASN 255 HB3 0.04 -0.10 0.01 -0.04 2.79 2.70 1xb0A1 ASN 255 HD21 0.03 -0.03 -0.07 -0.04 7.03 6.92 1xb0A1 ASN 255 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 1xb0A1 LEU 256 H 0.03 0.17 0.14 -0.55 8.37 8.15 1xb0A1 LEU 256 HA -0.01 0.18 0.80 -0.75 4.35 4.57 1xb0A1 LEU 256 HB2 -0.01 0.01 0.04 -0.04 1.64 1.64 1xb0A1 LEU 256 HB3 -0.02 0.07 0.06 -0.04 1.64 1.71 1xb0A1 LEU 256 HG 0.02 -0.06 -0.03 -0.04 1.64 1.52 1xb0A1 LEU 256 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1xb0A1 LEU 256 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 1xb0A1 PRO 257 HA -0.65 0.06 0.56 -0.51 4.44 3.90 1xb0A1 PRO 257 HB2 -0.02 0.03 -0.21 -0.04 2.28 2.05 1xb0A1 PRO 257 HB3 -0.37 -0.03 0.02 -0.04 2.02 1.60 1xb0A1 PRO 257 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 1xb0A1 PRO 257 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 1xb0A1 PRO 257 HD2 -0.05 0.07 0.23 -0.04 3.68 3.89 1xb0A1 PRO 257 HD3 -0.12 0.15 0.19 -0.04 3.65 3.82 1xb0A1 ARG 258 H -0.15 0.45 0.34 -0.55 8.46 8.54 1xb0A1 ARG 258 HA -0.03 0.03 0.42 -0.75 4.34 4.01 1xb0A1 ARG 258 HB2 -0.03 0.06 -0.08 -0.04 1.90 1.80 1xb0A1 ARG 258 HB3 0.02 -0.03 -0.11 -0.04 1.80 1.63 1xb0A1 ARG 258 HG2 -0.01 0.01 -0.13 -0.04 1.67 1.50 1xb0A1 ARG 258 HG3 0.00 -0.05 0.01 -0.04 1.67 1.60 1xb0A1 ARG 258 HD2 0.00 -0.04 0.00 -0.04 3.22 3.14 1xb0A1 ARG 258 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1xb0A1 ASN 259 H 0.03 0.62 -0.08 -0.55 8.53 8.57 1xb0A1 ASN 259 HA 0.00 0.21 0.87 -0.75 4.76 5.09 1xb0A1 ASN 259 HB2 0.09 0.06 -0.11 -0.04 2.88 2.88 1xb0A1 ASN 259 HB3 0.10 -0.02 0.17 -0.04 2.79 3.00 1xb0A1 ASN 259 HD21 -0.23 0.01 -0.07 -0.04 7.03 6.69 1xb0A1 ASN 259 HD22 -0.05 0.05 -0.07 -0.04 7.74 7.63 1xb0A1 PRO 260 HA 0.05 0.05 0.39 -0.51 4.44 4.43 1xb0A1 PRO 260 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 1xb0A1 PRO 260 HB3 0.00 0.07 0.09 -0.04 2.02 2.14 1xb0A1 PRO 260 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.98 1xb0A1 PRO 260 HG3 -0.01 0.08 0.04 -0.04 2.03 2.09 1xb0A1 PRO 260 HD2 -0.01 0.19 0.09 -0.04 3.68 3.91 1xb0A1 PRO 260 HD3 -0.01 0.48 -0.19 -0.04 3.65 3.88 1xb0A1 SER 261 H -0.06 0.16 -0.34 -0.55 8.46 7.69 1xb0A1 SER 261 HA -0.08 0.08 0.42 -0.75 4.49 4.15 1xb0A1 SER 261 HB2 -0.09 0.01 0.10 -0.04 3.95 3.93 1xb0A1 SER 261 HB3 -0.07 0.01 0.06 -0.04 3.93 3.89 1xb0A1 MET 262 H -0.12 0.49 -0.51 -0.55 8.47 7.78 1xb0A1 MET 262 HA -0.25 0.13 0.73 -0.75 4.52 4.37 1xb0A1 MET 262 HB2 -0.19 0.13 0.06 -0.04 2.15 2.12 1xb0A1 MET 262 HB3 -0.25 -0.00 0.10 -0.04 2.03 1.83 1xb0A1 MET 262 HG2 -0.50 -0.09 -0.24 -0.04 2.63 1.76 1xb0A1 MET 262 HG3 -1.69 0.02 -0.08 -0.04 2.56 0.76 1xb0A1 MET 262 HE3 -0.32 0.00 -0.07 -0.04 2.10 1.68 1xb0A1 THR 263 H -0.22 0.40 -0.28 -0.55 8.28 7.64 1xb0A1 THR 263 HA -1.40 0.04 0.40 -0.75 4.39 2.68 1xb0A1 THR 263 HB -0.15 0.01 0.10 -0.04 4.32 4.24 1xb0A1 THR 263 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.02 1xb0A1 GLY 264 H -0.22 0.09 -0.22 -0.55 8.43 7.54 1xb0A1 GLY 264 HA2 -0.10 0.13 0.58 -0.51 4.01 4.12 1xb0A1 GLY 264 HA3 -0.09 -0.04 0.27 -0.51 4.01 3.64 1xb0A1 TYR 265 H 0.09 0.17 0.17 -0.55 8.29 8.17 1xb0A1 TYR 265 HA -0.07 0.22 0.38 -0.75 4.56 4.34 1xb0A1 TYR 265 HB2 -0.01 0.11 0.14 -0.04 3.06 3.25 1xb0A1 TYR 265 HB3 -0.02 -0.08 0.16 -0.04 2.98 3.00 1xb0A1 TYR 265 HD2 -0.01 0.05 -0.13 -0.04 7.15 7.03 1xb0A1 TYR 265 HE2 -0.02 0.04 -0.03 -0.04 6.85 6.79 1xb0A1 GLU 266 H 0.03 0.10 -0.06 -0.55 8.60 8.13 1xb0A1 GLU 266 HA -0.27 0.07 0.39 -0.75 4.29 3.73 1xb0A1 GLU 266 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.05 1xb0A1 GLU 266 HB3 -0.06 0.06 -0.04 -0.04 1.99 1.92 1xb0A1 GLU 266 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 1xb0A1 GLU 266 HG3 0.02 0.02 0.03 -0.04 2.34 2.37 1xb0A1 ALA 267 H -0.11 0.05 -0.35 -0.55 8.40 7.45 1xb0A1 ALA 267 HA -0.10 0.04 0.37 -0.75 4.34 3.89 1xb0A1 ALA 267 HB3 -0.14 0.04 0.09 -0.04 1.41 1.36 1xb0A1 ARG 268 H -0.16 0.38 -0.29 -0.55 8.46 7.84 1xb0A1 ARG 268 HA -0.08 0.04 0.54 -0.75 4.34 4.09 1xb0A1 ARG 268 HB2 -0.08 0.05 0.16 -0.04 1.90 1.99 1xb0A1 ARG 268 HB3 0.11 0.16 0.06 -0.04 1.80 2.08 1xb0A1 ARG 268 HG2 -0.07 -0.14 -0.04 -0.04 1.67 1.38 1xb0A1 ARG 268 HG3 -0.18 0.20 -0.05 -0.04 1.67 1.60 1xb0A1 ARG 268 HD2 0.18 -0.00 -0.51 -0.04 3.22 2.84 1xb0A1 ARG 268 HD3 -0.03 0.05 -0.05 -0.04 3.22 3.14 1xb0A1 LEU 269 H -0.27 0.58 0.03 -0.55 8.37 8.17 1xb0A1 LEU 269 HA 0.05 0.02 0.35 -0.75 4.35 4.01 1xb0A1 LEU 269 HB2 -0.66 0.15 0.13 -0.04 1.64 1.21 1xb0A1 LEU 269 HB3 -0.23 0.03 0.03 -0.04 1.64 1.43 1xb0A1 LEU 269 HG -0.44 -0.02 -0.01 -0.04 1.64 1.13 1xb0A1 LEU 269 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.70 1xb0A1 LEU 269 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1xb0A1 ILE 270 H -0.10 0.57 -0.20 -0.55 8.25 7.98 1xb0A1 ILE 270 HA -0.02 0.02 0.41 -0.75 4.18 3.84 1xb0A1 ILE 270 HB -0.06 0.02 0.10 -0.04 1.89 1.91 1xb0A1 ILE 270 HG12 -0.03 -0.00 0.04 -0.04 1.49 1.46 1xb0A1 ILE 270 HG13 -0.02 -0.04 0.12 -0.04 1.21 1.23 1xb0A1 ILE 270 HG23 -0.07 0.05 -0.04 -0.04 0.93 0.83 1xb0A1 ILE 270 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 1xb0A1 THR 271 H -0.10 0.49 -0.44 -0.55 8.28 7.67 1xb0A1 THR 271 HA -0.10 0.07 0.48 -0.75 4.39 4.08 1xb0A1 THR 271 HB -0.20 0.09 0.19 -0.04 4.32 4.36 1xb0A1 THR 271 HG23 -0.11 0.04 0.11 -0.04 1.22 1.22 1xb0A1 PHE 272 H 0.03 0.55 -0.40 -0.55 8.34 7.96 1xb0A1 PHE 272 HA 0.05 0.09 0.78 -0.75 4.62 4.78 1xb0A1 PHE 272 HB2 -0.18 0.24 0.13 -0.04 3.15 3.29 1xb0A1 PHE 272 HB3 -0.23 -0.08 0.19 -0.04 3.06 2.90 1xb0A1 PHE 272 HD2 -0.96 0.05 0.04 -0.04 7.28 6.37 1xb0A1 PHE 272 HE2 -0.97 0.13 -0.16 -0.04 7.38 6.34 1xb0A1 PHE 272 HZ -0.39 -0.04 -0.46 -0.04 7.32 6.39 1xb0A1 GLY 273 H 0.05 0.43 -0.41 -0.55 8.43 7.96 1xb0A1 GLY 273 HA2 0.07 0.02 0.36 -0.51 4.01 3.96 1xb0A1 GLY 273 HA3 0.05 0.08 0.31 -0.51 4.01 3.94 1xb0A1 THR 274 H 0.13 0.11 -0.38 -0.55 8.28 7.59 1xb0A1 THR 274 HA 0.09 0.25 0.85 -0.75 4.39 4.82 1xb0A1 THR 274 HB 0.04 -0.01 0.12 -0.04 4.32 4.43 1xb0A1 THR 274 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 1xb0A1 TRP 275 H 0.38 0.43 -0.36 -0.55 7.97 7.86 1xb0A1 TRP 275 HA 0.13 -0.06 0.40 -0.75 4.62 4.33 1xb0A1 TRP 275 HB2 0.32 -0.06 0.21 -0.04 3.23 3.65 1xb0A1 TRP 275 HB3 0.14 0.11 0.16 -0.04 3.23 3.59 1xb0A1 TRP 275 HD1 0.04 0.09 -0.07 -0.04 7.22 7.23 1xb0A1 TRP 275 HE1 -0.03 0.26 -0.22 -0.04 10.20 10.17 1xb0A1 TRP 275 HE3 0.21 0.04 0.02 -0.04 7.59 7.83 1xb0A1 TRP 275 HZ2 -0.21 -0.05 -0.10 -0.04 7.44 7.04 1xb0A1 TRP 275 HZ3 0.08 0.01 -0.10 -0.04 7.13 7.08 1xb0A1 TRP 275 HH2 -0.06 0.26 -0.12 -0.04 7.19 7.23 1xb0A1 MET 276 H -0.46 0.06 0.19 -0.55 8.47 7.71 1xb0A1 MET 276 HA -0.23 0.29 0.89 -0.75 4.52 4.72 1xb0A1 MET 276 HB2 -0.35 -0.03 0.17 -0.04 2.15 1.90 1xb0A1 MET 276 HB3 -0.23 0.12 0.04 -0.04 2.03 1.92 1xb0A1 MET 276 HG2 -0.60 -0.02 0.07 -0.04 2.63 2.03 1xb0A1 MET 276 HG3 -1.11 -0.06 -0.11 -0.04 2.56 1.25 1xb0A1 MET 276 HE3 -0.13 -0.01 -0.01 -0.04 2.10 1.91 1xb0A1 TYR 277 H -1.29 0.05 -0.18 -0.55 8.29 6.33 1xb0A1 TYR 277 HA -0.30 0.18 0.81 -0.75 4.56 4.50 1xb0A1 TYR 277 HB2 -1.12 0.06 -0.03 -0.04 3.06 1.94 1xb0A1 TYR 277 HB3 -0.26 -0.10 0.07 -0.04 2.98 2.64 1xb0A1 TYR 277 HD2 -1.44 0.01 -0.00 -0.04 7.15 5.68 1xb0A1 TYR 277 HE2 -0.30 0.07 -0.08 -0.04 6.85 6.50 1xb0A1 SER 278 H 0.08 0.07 0.11 -0.55 8.46 8.16 1xb0A1 SER 278 HA 0.07 0.17 0.48 -0.75 4.49 4.45 1xb0A1 SER 278 HB2 0.09 -0.09 0.11 -0.04 3.95 4.02 1xb0A1 SER 278 HB3 0.07 0.04 0.02 -0.04 3.93 4.02 1xb0A1 VAL 279 H 0.20 -0.05 -0.13 -0.55 8.24 7.71 1xb0A1 VAL 279 HA 0.07 0.22 0.39 -0.75 4.13 4.05 1xb0A1 VAL 279 HB 0.14 -0.01 -0.13 -0.04 2.12 2.08 1xb0A1 VAL 279 HG13 0.13 -0.03 -0.14 -0.04 0.97 0.89 1xb0A1 VAL 279 HG23 -0.41 0.03 -0.17 -0.04 0.95 0.36 1xb0A1 ASN 280 H -0.02 0.15 0.22 -0.55 8.53 8.33 1xb0A1 ASN 280 HA -0.03 0.11 0.45 -0.75 4.76 4.54 1xb0A1 ASN 280 HB2 -0.01 0.15 0.21 -0.04 2.88 3.18 1xb0A1 ASN 280 HB3 -0.07 -0.05 0.18 -0.04 2.79 2.81 1xb0A1 ASN 280 HD21 -0.01 0.00 0.05 -0.04 7.03 7.03 1xb0A1 ASN 280 HD22 -0.00 0.13 0.08 -0.04 7.74 7.91 1xb0A1 LYS 281 H -0.18 0.23 0.21 -0.55 8.42 8.13 1xb0A1 LYS 281 HA -1.09 0.11 0.44 -0.75 4.32 3.03 1xb0A1 LYS 281 HB2 -0.90 0.02 0.07 -0.04 1.87 1.02 1xb0A1 LYS 281 HB3 -0.62 0.13 0.12 -0.04 1.79 1.37 1xb0A1 LYS 281 HG2 -0.11 -0.04 0.15 -0.04 1.46 1.42 1xb0A1 LYS 281 HG3 -0.18 -0.06 -0.04 -0.04 1.46 1.14 1xb0A1 LYS 281 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1xb0A1 LYS 281 HD3 0.08 0.12 0.05 -0.04 1.68 1.89 1xb0A1 LYS 281 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 1xb0A1 LYS 281 HE3 -0.00 -0.08 -0.02 -0.04 2.99 2.84 1xb0A1 GLU 282 H -0.16 0.12 -0.04 -0.55 8.60 7.98 1xb0A1 GLU 282 HA -0.05 0.12 0.46 -0.75 4.29 4.07 1xb0A1 GLU 282 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 1xb0A1 GLU 282 HB3 0.07 0.04 -0.03 -0.04 1.99 2.04 1xb0A1 GLU 282 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 1xb0A1 GLU 282 HG3 0.06 0.03 0.03 -0.04 2.34 2.41 1xb0A1 GLN 283 H -0.12 0.09 -0.26 -0.55 8.47 7.63 1xb0A1 GLN 283 HA -0.03 0.07 0.38 -0.75 4.36 4.03 1xb0A1 GLN 283 HB2 -0.11 0.13 0.07 -0.04 2.15 2.19 1xb0A1 GLN 283 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.92 1xb0A1 GLN 283 HG2 0.04 0.02 0.03 -0.04 2.40 2.44 1xb0A1 GLN 283 HG3 -0.01 -0.06 0.03 -0.04 2.39 2.30 1xb0A1 GLN 283 HE21 0.03 0.06 0.03 -0.04 6.97 7.06 1xb0A1 GLN 283 HE22 0.01 -0.04 0.04 -0.04 7.69 7.66 1xb0A1 LEU 284 H -0.38 0.37 -0.31 -0.55 8.37 7.50 1xb0A1 LEU 284 HA -0.18 -0.03 0.33 -0.75 4.35 3.73 1xb0A1 LEU 284 HB2 -0.98 0.10 0.08 -0.04 1.64 0.80 1xb0A1 LEU 284 HB3 -0.46 -0.03 -0.17 -0.04 1.64 0.95 1xb0A1 LEU 284 HG -0.65 0.11 -0.10 -0.04 1.64 0.96 1xb0A1 LEU 284 HD13 -0.94 -0.02 -0.25 -0.04 0.93 -0.32 1xb0A1 LEU 284 HD23 -1.28 -0.03 -0.13 -0.04 0.89 -0.58 1xb0A1 ALA 285 H -0.34 0.59 -0.13 -0.55 8.40 7.97 1xb0A1 ALA 285 HA 0.07 0.39 0.40 -0.75 4.34 4.44 1xb0A1 ALA 285 HB3 -0.11 -0.00 0.08 -0.04 1.41 1.33 1xb0A1 ARG 286 H 0.07 0.57 -0.17 -0.55 8.46 8.37 1xb0A1 ARG 286 HA 0.20 0.01 0.44 -0.75 4.34 4.23 1xb0A1 ARG 286 HB2 0.01 0.05 0.12 -0.04 1.90 2.04 1xb0A1 ARG 286 HB3 0.16 -0.03 0.02 -0.04 1.80 1.91 1xb0A1 ARG 286 HG2 -0.16 -0.06 0.04 -0.04 1.67 1.45 1xb0A1 ARG 286 HG3 0.12 0.25 0.02 -0.04 1.67 2.02 1xb0A1 ARG 286 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.17 1xb0A1 ARG 286 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1xb0A1 ALA 287 H -0.30 0.44 -0.37 -0.55 8.40 7.63 1xb0A1 ALA 287 HA -2.28 0.05 0.41 -0.75 4.34 1.76 1xb0A1 ALA 287 HB3 -0.57 -0.01 -0.02 -0.04 1.41 0.77 1xb0A1 GLY 288 H -0.07 0.46 -0.87 -0.55 8.43 7.40 1xb0A1 GLY 288 HA2 0.01 0.08 0.28 -0.51 4.01 3.87 1xb0A1 GLY 288 HA3 -0.09 -0.06 0.57 -0.51 4.01 3.92 1xb0A1 PHE 289 H -0.09 0.43 -0.20 -0.55 8.34 7.93 1xb0A1 PHE 289 HA 0.01 0.26 0.60 -0.75 4.62 4.74 1xb0A1 PHE 289 HB2 -0.09 0.03 -0.19 -0.04 3.15 2.86 1xb0A1 PHE 289 HB3 -0.01 -0.07 -0.18 -0.04 3.06 2.76 1xb0A1 PHE 289 HD2 -0.12 -0.02 -0.35 -0.04 7.28 6.75 1xb0A1 PHE 289 HE2 -0.04 0.07 -0.12 -0.04 7.38 7.25 1xb0A1 PHE 289 HZ -0.24 -0.03 -0.11 -0.04 7.32 6.90 1xb0A1 TYR 290 H -0.09 0.36 0.29 -0.55 8.29 8.30 1xb0A1 TYR 290 HA -0.11 0.14 0.62 -0.75 4.56 4.45 1xb0A1 TYR 290 HB2 -0.17 0.06 0.14 -0.04 3.06 3.04 1xb0A1 TYR 290 HB3 -0.04 0.03 -0.05 -0.04 2.98 2.89 1xb0A1 TYR 290 HD2 -0.02 0.13 -0.17 -0.04 7.15 7.05 1xb0A1 TYR 290 HE2 0.02 -0.03 -0.24 -0.04 6.85 6.56 1xb0A1 ALA 291 H -1.09 0.16 0.05 -0.55 8.40 6.98 1xb0A1 ALA 291 HA -0.24 0.13 0.65 -0.75 4.34 4.12 1xb0A1 ALA 291 HB3 -0.54 0.03 -0.00 -0.04 1.41 0.85 1xb0A1 ILE 292 H 0.01 0.34 0.28 -0.55 8.25 8.33 1xb0A1 ILE 292 HA 0.05 0.27 0.98 -0.75 4.18 4.73 1xb0A1 ILE 292 HB 0.02 0.00 0.01 -0.04 1.89 1.89 1xb0A1 ILE 292 HG12 0.01 0.27 0.00 -0.04 1.49 1.72 1xb0A1 ILE 292 HG13 0.03 -0.25 -0.17 -0.04 1.21 0.78 1xb0A1 ILE 292 HG23 -0.09 0.02 -0.17 -0.04 0.93 0.65 1xb0A1 ILE 292 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1xb0A1 GLY 293 H 0.10 0.08 0.11 -0.55 8.43 8.18 1xb0A1 GLY 293 HA2 0.10 0.02 0.26 -0.51 4.01 3.89 1xb0A1 GLY 293 HA3 0.05 0.24 0.82 -0.51 4.01 4.61 1xb0A1 GLN 294 H 0.05 0.10 -0.02 -0.55 8.47 8.07 1xb0A1 GLN 294 HA 0.03 0.18 0.93 -0.75 4.36 4.75 1xb0A1 GLN 294 HB2 0.02 0.07 -0.04 -0.04 2.15 2.15 1xb0A1 GLN 294 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1xb0A1 GLN 294 HG2 -0.00 -0.06 -0.20 -0.04 2.40 2.10 1xb0A1 GLN 294 HG3 0.01 0.03 0.02 -0.04 2.39 2.40 1xb0A1 GLN 294 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1xb0A1 GLN 294 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1xb0A1 GLU 295 H 0.04 0.20 0.11 -0.55 8.60 8.41 1xb0A1 GLU 295 HA 0.06 0.08 0.33 -0.75 4.29 4.00 1xb0A1 GLU 295 HB2 -0.04 0.14 0.13 -0.04 2.09 2.28 1xb0A1 GLU 295 HB3 -0.06 -0.09 0.23 -0.04 1.99 2.04 1xb0A1 GLU 295 HG2 -0.00 -0.03 -0.24 -0.04 2.34 2.03 1xb0A1 GLU 295 HG3 -0.02 0.04 -0.04 -0.04 2.34 2.27 1xb0A1 ASP 296 H -0.22 0.05 0.18 -0.55 8.40 7.87 1xb0A1 ASP 296 HA -0.58 0.20 0.70 -0.75 4.63 4.20 1xb0A1 ASP 296 HB2 -0.54 0.03 0.17 -0.04 2.71 2.33 1xb0A1 ASP 296 HB3 -2.20 0.04 0.06 -0.04 2.70 0.55 1xb0A1 LYS 297 H 0.04 0.57 -0.31 -0.55 8.42 8.16 1xb0A1 LYS 297 HA 0.10 0.28 0.68 -0.75 4.32 4.63 1xb0A1 LYS 297 HB2 -0.00 -0.08 0.08 -0.04 1.87 1.83 1xb0A1 LYS 297 HB3 0.03 -0.04 0.17 -0.04 1.79 1.92 1xb0A1 LYS 297 HG2 -0.02 -0.01 -0.34 -0.04 1.46 1.05 1xb0A1 LYS 297 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.34 1xb0A1 LYS 297 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 1xb0A1 LYS 297 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 1xb0A1 LYS 297 HE2 -0.04 0.02 -0.14 -0.04 2.99 2.79 1xb0A1 LYS 297 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.82 1xb0A1 VAL 298 H 0.11 0.68 0.48 -0.55 8.24 8.96 1xb0A1 VAL 298 HA -0.08 0.20 0.95 -0.75 4.13 4.45 1xb0A1 VAL 298 HB 0.02 -0.05 -0.08 -0.04 2.12 1.97 1xb0A1 VAL 298 HG13 -0.03 0.02 -0.29 -0.04 0.97 0.62 1xb0A1 VAL 298 HG23 -0.10 0.02 -0.10 -0.04 0.95 0.74 1xb0A1 GLN 299 H -0.34 0.50 0.29 -0.55 8.47 8.37 1xb0A1 GLN 299 HA -0.03 0.31 0.84 -0.75 4.36 4.73 1xb0A1 GLN 299 HB2 -0.39 -0.05 -0.18 -0.04 2.15 1.49 1xb0A1 GLN 299 HB3 -0.50 0.01 -0.22 -0.04 2.02 1.27 1xb0A1 GLN 299 HG2 -0.10 0.08 -0.36 -0.04 2.40 1.99 1xb0A1 GLN 299 HG3 -0.10 -0.06 -0.18 -0.04 2.39 2.01 1xb0A1 GLN 299 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 1xb0A1 GLN 299 HE22 -0.05 -0.05 -0.09 -0.04 7.69 7.46 1xb0A1 CYS 300 H -0.01 0.46 0.01 -0.55 8.50 8.41 1xb0A1 CYS 300 HA -0.11 0.37 0.54 -0.75 4.58 4.61 1xb0A1 CYS 300 HB2 -0.37 0.16 0.06 -0.04 2.97 2.78 1xb0A1 CYS 300 HB3 -0.10 -0.21 0.17 -0.04 2.97 2.78 1xb0A1 PHE 301 H 0.30 0.70 0.31 -0.55 8.34 9.09 1xb0A1 PHE 301 HA 0.27 0.07 0.35 -0.75 4.62 4.56 1xb0A1 PHE 301 HB2 -0.05 0.01 -0.04 -0.04 3.15 3.03 1xb0A1 PHE 301 HB3 0.06 0.18 0.11 -0.04 3.06 3.36 1xb0A1 PHE 301 HD2 -0.18 0.09 -0.11 -0.04 7.28 7.04 1xb0A1 PHE 301 HE2 -0.85 -0.01 -0.02 -0.04 7.38 6.46 1xb0A1 PHE 301 HZ -0.13 -0.01 0.01 -0.04 7.32 7.15 1xb0A1 HIS 302 H -0.72 0.04 -0.24 -0.55 8.41 6.95 1xb0A1 HIS 302 HA -0.43 0.12 0.79 -0.75 4.63 4.35 1xb0A1 HIS 302 HB2 -1.51 0.10 0.07 -0.04 3.26 1.88 1xb0A1 HIS 302 HB3 -0.35 -0.17 0.14 -0.04 3.20 2.78 1xb0A1 HIS 302 HD2 -0.08 0.03 -0.41 -0.04 6.97 6.47 1xb0A1 HIS 302 HE1 0.07 0.12 -0.08 -0.04 7.75 7.82 1xb0A1 CYS 303 H -0.02 0.05 0.08 -0.55 8.50 8.06 1xb0A1 CYS 303 HA 0.07 0.24 0.64 -0.75 4.58 4.78 1xb0A1 CYS 303 HB2 0.04 0.14 0.12 -0.04 2.97 3.23 1xb0A1 CYS 303 HB3 0.08 -0.15 0.14 -0.04 2.97 3.00 1xb0A1 GLY 304 H -0.06 0.18 -0.30 -0.55 8.43 7.71 1xb0A1 GLY 304 HA2 -0.03 0.16 0.23 -0.51 4.01 3.86 1xb0A1 GLY 304 HA3 -0.04 0.14 0.47 -0.51 4.01 4.06 1xb0A1 GLY 305 H -0.26 -0.11 -0.38 -0.55 8.43 7.13 1xb0A1 GLY 305 HA2 -0.56 0.10 0.39 -0.51 4.01 3.43 1xb0A1 GLY 305 HA3 -1.42 0.02 0.25 -0.51 4.01 2.34 1xb0A1 GLY 306 H -0.07 0.14 0.23 -0.55 8.43 8.18 1xb0A1 GLY 306 HA2 -0.04 0.30 1.00 -0.51 4.01 4.77 1xb0A1 GLY 306 HA3 -0.04 -0.02 0.34 -0.51 4.01 3.79 1xb0A1 LEU 307 H -0.04 0.67 0.37 -0.55 8.37 8.82 1xb0A1 LEU 307 HA -0.29 0.16 0.82 -0.75 4.35 4.28 1xb0A1 LEU 307 HB2 -0.20 -0.00 -0.13 -0.04 1.64 1.26 1xb0A1 LEU 307 HB3 -0.42 -0.04 -0.13 -0.04 1.64 1.01 1xb0A1 LEU 307 HG -0.70 -0.01 -0.06 -0.04 1.64 0.82 1xb0A1 LEU 307 HD13 -0.25 0.02 -0.07 -0.04 0.93 0.58 1xb0A1 LEU 307 HD23 0.03 -0.00 -0.25 -0.04 0.89 0.63 1xb0A1 ALA 308 H -0.42 0.33 0.15 -0.55 8.40 7.90 1xb0A1 ALA 308 HA -0.02 0.21 0.52 -0.75 4.34 4.30 1xb0A1 ALA 308 HB3 -0.10 -0.01 -0.08 -0.04 1.41 1.18 1xb0A1 ASN 309 H -0.08 0.03 0.09 -0.55 8.53 8.03 1xb0A1 ASN 309 HA -0.05 0.01 0.35 -0.75 4.76 4.31 1xb0A1 ASN 309 HB2 -0.19 0.24 0.07 -0.04 2.88 2.97 1xb0A1 ASN 309 HB3 -0.09 0.02 0.18 -0.04 2.79 2.87 1xb0A1 ASN 309 HD21 -0.08 0.00 -0.05 -0.04 7.03 6.85 1xb0A1 ASN 309 HD22 -0.12 0.06 -0.07 -0.04 7.74 7.57 1xb0A1 TRP 310 H 0.24 -0.01 -0.07 -0.55 7.97 7.58 1xb0A1 TRP 310 HA 0.00 0.13 0.36 -0.75 4.62 4.36 1xb0A1 TRP 310 HB2 0.04 -0.07 -0.04 -0.04 3.23 3.12 1xb0A1 TRP 310 HB3 0.06 0.06 -0.09 -0.04 3.23 3.22 1xb0A1 TRP 310 HD1 -0.01 -0.02 -0.05 -0.04 7.22 7.10 1xb0A1 TRP 310 HE1 -0.15 0.14 -0.17 -0.04 10.20 9.98 1xb0A1 TRP 310 HE3 0.04 -0.03 -0.10 -0.04 7.59 7.46 1xb0A1 TRP 310 HZ2 -0.78 0.03 -0.15 -0.04 7.44 6.50 1xb0A1 TRP 310 HZ3 0.05 -0.07 -0.34 -0.04 7.13 6.74 1xb0A1 TRP 310 HH2 -0.16 0.02 -0.09 -0.04 7.19 6.92 1xb0A1 LYS 311 H 0.32 0.13 0.15 -0.55 8.42 8.46 1xb0A1 LYS 311 HA 0.13 0.23 0.74 -0.75 4.32 4.67 1xb0A1 LYS 311 HB2 0.16 -0.09 0.12 -0.04 1.87 2.02 1xb0A1 LYS 311 HB3 0.10 0.00 0.04 -0.04 1.79 1.90 1xb0A1 LYS 311 HG2 0.06 0.06 -0.01 -0.04 1.46 1.54 1xb0A1 LYS 311 HG3 0.07 0.06 -0.06 -0.04 1.46 1.49 1xb0A1 LYS 311 HD2 0.08 -0.04 0.01 -0.04 1.69 1.69 1xb0A1 LYS 311 HD3 0.06 -0.00 -0.01 -0.04 1.68 1.69 1xb0A1 LYS 311 HE2 0.03 0.01 -0.01 -0.04 2.99 2.99 1xb0A1 LYS 311 HE3 0.03 0.05 -0.00 -0.04 2.99 3.03 1xb0A1 PRO 312 HA 0.12 -0.05 0.25 -0.51 4.44 4.25 1xb0A1 PRO 312 HB2 0.07 0.04 0.01 -0.04 2.28 2.36 1xb0A1 PRO 312 HB3 0.07 0.06 0.04 -0.04 2.02 2.14 1xb0A1 PRO 312 HG2 0.06 0.09 0.08 -0.04 2.03 2.21 1xb0A1 PRO 312 HG3 0.08 0.00 0.10 -0.04 2.03 2.17 1xb0A1 PRO 312 HD2 0.08 0.11 0.16 -0.04 3.68 4.00 1xb0A1 PRO 312 HD3 0.10 0.22 0.25 -0.04 3.65 4.18 1xb0A1 LYS 313 H 0.11 0.03 -0.44 -0.55 8.42 7.56 1xb0A1 LYS 313 HA 0.09 0.26 1.01 -0.75 4.32 4.92 1xb0A1 LYS 313 HB2 0.07 -0.02 0.01 -0.04 1.87 1.90 1xb0A1 LYS 313 HB3 0.07 0.02 0.15 -0.04 1.79 1.98 1xb0A1 LYS 313 HG2 0.06 0.08 -0.13 -0.04 1.46 1.42 1xb0A1 LYS 313 HG3 0.06 -0.14 -0.40 -0.04 1.46 0.94 1xb0A1 LYS 313 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.64 1xb0A1 LYS 313 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1xb0A1 LYS 313 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 1xb0A1 LYS 313 HE3 0.04 -0.02 -0.07 -0.04 2.99 2.90 1xb0A1 GLU 314 H 0.20 0.42 -0.05 -0.55 8.60 8.63 1xb0A1 GLU 314 HA 0.17 0.10 0.50 -0.75 4.29 4.30 1xb0A1 GLU 314 HB2 0.47 0.03 0.07 -0.04 2.09 2.62 1xb0A1 GLU 314 HB3 0.37 0.01 -0.06 -0.04 1.99 2.28 1xb0A1 GLU 314 HG2 0.15 0.06 0.03 -0.04 2.34 2.54 1xb0A1 GLU 314 HG3 0.18 -0.09 0.05 -0.04 2.34 2.44 1xb0A1 ASP 315 H 0.22 0.16 0.12 -0.55 8.40 8.35 1xb0A1 ASP 315 HA 0.18 0.24 0.76 -0.75 4.63 5.06 1xb0A1 ASP 315 HB2 0.17 0.13 0.07 -0.04 2.71 3.04 1xb0A1 ASP 315 HB3 0.21 -0.03 0.21 -0.04 2.70 3.05 1xb0A1 PRO 316 HA 0.62 0.06 0.35 -0.51 4.44 4.96 1xb0A1 PRO 316 HB2 -0.03 0.11 -0.08 -0.04 2.28 2.24 1xb0A1 PRO 316 HB3 0.09 0.07 -0.03 -0.04 2.02 2.10 1xb0A1 PRO 316 HG2 -0.23 0.00 -0.26 -0.04 2.03 1.51 1xb0A1 PRO 316 HG3 -0.44 0.05 -0.12 -0.04 2.03 1.48 1xb0A1 PRO 316 HD2 0.07 0.07 0.14 -0.04 3.68 3.92 1xb0A1 PRO 316 HD3 0.07 0.48 0.18 -0.04 3.65 4.34 1xb0A1 TRP 317 H 0.37 0.14 -0.18 -0.55 7.97 7.75 1xb0A1 TRP 317 HA 0.33 0.15 0.46 -0.75 4.62 4.80 1xb0A1 TRP 317 HB2 0.16 -0.06 0.06 -0.04 3.23 3.35 1xb0A1 TRP 317 HB3 0.13 0.07 -0.08 -0.04 3.23 3.30 1xb0A1 TRP 317 HD1 0.03 -0.03 -0.02 -0.04 7.22 7.16 1xb0A1 TRP 317 HE1 -0.01 0.01 -0.12 -0.04 10.20 10.05 1xb0A1 TRP 317 HE3 0.05 -0.06 0.07 -0.04 7.59 7.60 1xb0A1 TRP 317 HZ2 -0.02 0.09 -0.06 -0.04 7.44 7.41 1xb0A1 TRP 317 HZ3 -0.25 -0.09 -0.05 -0.04 7.13 6.70 1xb0A1 TRP 317 HH2 -0.52 0.01 -0.09 -0.04 7.19 6.55 1xb0A1 GLU 318 H 0.45 0.07 -0.25 -0.55 8.60 8.33 1xb0A1 GLU 318 HA 0.27 0.11 0.42 -0.75 4.29 4.34 1xb0A1 GLU 318 HB2 0.21 -0.02 0.09 -0.04 2.09 2.34 1xb0A1 GLU 318 HB3 0.22 0.07 0.15 -0.04 1.99 2.39 1xb0A1 GLU 318 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 1xb0A1 GLU 318 HG3 0.04 0.01 0.02 -0.04 2.34 2.36 1xb0A1 GLN 319 H 0.38 0.43 -0.13 -0.55 8.47 8.61 1xb0A1 GLN 319 HA 0.14 0.07 0.43 -0.75 4.36 4.24 1xb0A1 GLN 319 HB2 0.47 0.04 0.04 -0.04 2.15 2.66 1xb0A1 GLN 319 HB3 0.18 0.01 -0.06 -0.04 2.02 2.11 1xb0A1 GLN 319 HG2 0.25 0.00 -0.03 -0.04 2.40 2.59 1xb0A1 GLN 319 HG3 0.12 -0.05 -0.11 -0.04 2.39 2.31 1xb0A1 GLN 319 HE21 0.04 0.05 -0.03 -0.04 6.97 6.99 1xb0A1 GLN 319 HE22 0.07 -0.04 -0.08 -0.04 7.69 7.60 1xb0A1 HIS 320 H 0.62 0.48 -0.28 -0.55 8.41 8.69 1xb0A1 HIS 320 HA 0.67 -0.01 0.36 -0.75 4.63 4.90 1xb0A1 HIS 320 HB2 0.54 0.20 0.17 -0.04 3.26 4.13 1xb0A1 HIS 320 HB3 0.52 0.08 0.12 -0.04 3.20 3.88 1xb0A1 HIS 320 HD2 0.45 -0.01 0.06 -0.04 6.97 7.43 1xb0A1 HIS 320 HE1 -0.21 -0.06 0.06 -0.04 7.75 7.50 1xb0A1 ALA 321 H 0.45 0.45 -0.23 -0.55 8.40 8.54 1xb0A1 ALA 321 HA 0.27 0.03 0.23 -0.75 4.34 4.11 1xb0A1 ALA 321 HB3 0.21 0.01 0.04 -0.04 1.41 1.63 1xb0A1 LYS 322 H 0.03 0.43 -0.21 -0.55 8.42 8.11 1xb0A1 LYS 322 HA -0.49 0.06 0.37 -0.75 4.32 3.50 1xb0A1 LYS 322 HB2 -0.39 0.01 0.08 -0.04 1.87 1.53 1xb0A1 LYS 322 HB3 -0.48 -0.03 0.16 -0.04 1.79 1.39 1xb0A1 LYS 322 HG2 -1.43 0.02 -0.35 -0.04 1.46 -0.34 1xb0A1 LYS 322 HG3 -0.67 0.02 -0.02 -0.04 1.46 0.75 1xb0A1 LYS 322 HD2 -0.46 -0.01 -0.02 -0.04 1.69 1.16 1xb0A1 LYS 322 HD3 -0.87 -0.05 -0.03 -0.04 1.68 0.69 1xb0A1 LYS 322 HE2 -1.60 0.00 -0.05 -0.04 2.99 1.30 1xb0A1 LYS 322 HE3 -0.58 0.03 -0.02 -0.04 2.99 2.37 1xb0A1 TRP 323 H 0.04 0.48 -0.12 -0.55 7.97 7.82 1xb0A1 TRP 323 HA -0.17 0.11 0.63 -0.75 4.62 4.43 1xb0A1 TRP 323 HB2 -0.34 0.06 0.06 -0.04 3.23 2.97 1xb0A1 TRP 323 HB3 -0.77 -0.05 0.02 -0.04 3.23 2.39 1xb0A1 TRP 323 HD1 -0.12 0.09 0.04 -0.04 7.22 7.18 1xb0A1 TRP 323 HE1 -0.20 -0.07 -0.01 -0.04 10.20 9.88 1xb0A1 TRP 323 HE3 -0.18 0.03 0.05 -0.04 7.59 7.44 1xb0A1 TRP 323 HZ2 -0.12 -0.03 -0.01 -0.04 7.44 7.24 1xb0A1 TRP 323 HZ3 -0.08 -0.01 0.01 -0.04 7.13 7.00 1xb0A1 TRP 323 HH2 -0.08 -0.02 -0.01 -0.04 7.19 7.04 1xb0A1 TYR 324 H 0.33 0.58 -0.14 -0.55 8.29 8.52 1xb0A1 TYR 324 HA 0.21 0.17 0.92 -0.75 4.56 5.11 1xb0A1 TYR 324 HB2 0.46 0.08 0.20 -0.04 3.06 3.76 1xb0A1 TYR 324 HB3 0.24 -0.16 0.16 -0.04 2.98 3.18 1xb0A1 TYR 324 HD2 0.25 0.02 -0.02 -0.04 7.15 7.35 1xb0A1 TYR 324 HE2 0.06 0.05 -0.17 -0.04 6.85 6.76 1xb0A1 PRO 325 HA 0.13 0.04 0.45 -0.51 4.44 4.56 1xb0A1 PRO 325 HB2 -0.11 -0.06 -0.00 -0.04 2.28 2.07 1xb0A1 PRO 325 HB3 0.04 0.23 0.11 -0.04 2.02 2.35 1xb0A1 PRO 325 HG2 -0.00 -0.07 -0.02 -0.04 2.03 1.89 1xb0A1 PRO 325 HG3 -0.13 0.07 0.00 -0.04 2.03 1.93 1xb0A1 PRO 325 HD2 0.12 0.16 -0.13 -0.04 3.68 3.79 1xb0A1 PRO 325 HD3 0.13 0.35 -0.44 -0.04 3.65 3.65 1xb0A1 GLY 326 H 0.14 0.09 -0.43 -0.55 8.43 7.69 1xb0A1 GLY 326 HA2 0.04 0.13 0.46 -0.51 4.01 4.14 1xb0A1 GLY 326 HA3 0.08 0.02 0.24 -0.51 4.01 3.83 1xb0A1 CYS 327 H 0.15 0.49 -0.33 -0.55 8.50 8.26 1xb0A1 CYS 327 HA 0.07 0.02 0.43 -0.75 4.58 4.34 1xb0A1 CYS 327 HB2 0.22 0.07 0.15 -0.04 2.97 3.38 1xb0A1 CYS 327 HB3 0.06 0.17 0.14 -0.04 2.97 3.29 1xb0A1 LYS 328 H -0.09 0.17 0.16 -0.55 8.42 8.10 1xb0A1 LYS 328 HA -0.07 0.15 0.42 -0.75 4.32 4.07 1xb0A1 LYS 328 HB2 -0.46 -0.04 -0.01 -0.04 1.87 1.31 1xb0A1 LYS 328 HB3 -0.10 0.04 0.01 -0.04 1.79 1.70 1xb0A1 LYS 328 HG2 0.03 -0.03 -0.02 -0.04 1.46 1.41 1xb0A1 LYS 328 HG3 0.06 0.09 -0.17 -0.04 1.46 1.40 1xb0A1 LYS 328 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1xb0A1 LYS 328 HD3 -0.00 -0.00 -0.17 -0.04 1.68 1.47 1xb0A1 LYS 328 HE2 0.04 0.04 0.01 -0.04 2.99 3.05 1xb0A1 LYS 328 HE3 0.04 0.13 -0.04 -0.04 2.99 3.08 1xb0A1 TYR 329 H -0.34 0.02 -0.11 -0.55 8.29 7.30 1xb0A1 TYR 329 HA -0.16 0.14 0.44 -0.75 4.56 4.24 1xb0A1 TYR 329 HB2 -0.33 -0.00 0.08 -0.04 3.06 2.76 1xb0A1 TYR 329 HB3 -0.17 -0.09 0.07 -0.04 2.98 2.75 1xb0A1 TYR 329 HD2 0.19 -0.01 -0.06 -0.04 7.15 7.23 1xb0A1 TYR 329 HE2 0.16 0.04 -0.22 -0.04 6.85 6.79 1xb0A1 LEU 330 H -0.05 0.02 -0.31 -0.55 8.37 7.48 1xb0A1 LEU 330 HA -0.02 0.06 0.36 -0.75 4.35 3.99 1xb0A1 LEU 330 HB2 -0.28 -0.02 0.02 -0.04 1.64 1.30 1xb0A1 LEU 330 HB3 -0.05 0.19 0.05 -0.04 1.64 1.79 1xb0A1 LEU 330 HG 0.01 0.00 -0.31 -0.04 1.64 1.31 1xb0A1 LEU 330 HD13 0.19 -0.03 -0.04 -0.04 0.93 1.01 1xb0A1 LEU 330 HD23 0.12 0.03 -0.13 -0.04 0.89 0.88 1xb0A1 LEU 331 H -0.07 0.44 -0.25 -0.55 8.37 7.94 1xb0A1 LEU 331 HA -0.06 -0.01 0.28 -0.75 4.35 3.81 1xb0A1 LEU 331 HB2 -0.01 0.10 0.02 -0.04 1.64 1.71 1xb0A1 LEU 331 HB3 -0.04 0.05 0.13 -0.04 1.64 1.75 1xb0A1 LEU 331 HG 0.00 0.03 -0.30 -0.04 1.64 1.33 1xb0A1 LEU 331 HD13 0.10 -0.04 -0.03 -0.04 0.93 0.92 1xb0A1 LEU 331 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 1xb0A1 GLU 332 H -0.10 0.60 -0.11 -0.55 8.60 8.45 1xb0A1 GLU 332 HA -0.06 0.01 0.40 -0.75 4.29 3.89 1xb0A1 GLU 332 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 1xb0A1 GLU 332 HB3 -0.02 -0.03 0.11 -0.04 1.99 2.00 1xb0A1 GLU 332 HG2 -0.09 0.35 0.41 -0.04 2.34 2.96 1xb0A1 GLU 332 HG3 -0.09 0.04 0.10 -0.04 2.34 2.35 1xb0A1 GLU 333 H -0.29 0.48 -0.20 -0.55 8.60 8.05 1xb0A1 GLU 333 HA -0.21 0.10 0.66 -0.75 4.29 4.08 1xb0A1 GLU 333 HB2 -0.53 0.02 0.12 -0.04 2.09 1.66 1xb0A1 GLU 333 HB3 -0.40 -0.05 0.01 -0.04 1.99 1.51 1xb0A1 GLU 333 HG2 -0.71 0.11 0.06 -0.04 2.34 1.76 1xb0A1 GLU 333 HG3 -0.42 -0.01 0.01 -0.04 2.34 1.87 1xb0A1 LYS 334 H -0.40 0.63 0.09 -0.55 8.42 8.19 1xb0A1 LYS 334 HA -0.53 0.13 0.84 -0.75 4.32 4.02 1xb0A1 LYS 334 HB2 -0.32 0.10 0.05 -0.04 1.87 1.66 1xb0A1 LYS 334 HB3 -0.90 -0.11 0.05 -0.04 1.79 0.79 1xb0A1 LYS 334 HG2 -1.15 0.03 0.05 -0.04 1.46 0.34 1xb0A1 LYS 334 HG3 -1.07 -0.05 -0.02 -0.04 1.46 0.29 1xb0A1 LYS 334 HD2 -1.18 0.11 -0.27 -0.04 1.69 0.30 1xb0A1 LYS 334 HD3 -3.10 -0.04 -0.09 -0.04 1.68 -1.58 1xb0A1 LYS 334 HE2 -1.88 -0.06 -0.05 -0.04 2.99 0.97 1xb0A1 LYS 334 HE3 -1.33 0.02 0.02 -0.04 2.99 1.65 1xb0A1 GLY 335 H -0.14 0.41 0.07 -0.55 8.43 8.23 1xb0A1 GLY 335 HA2 -0.02 0.14 0.41 -0.51 4.01 4.04 1xb0A1 GLY 335 HA3 -0.03 0.08 0.59 -0.51 4.01 4.14 1xb0A1 HIS 336 H 0.13 0.18 0.16 -0.55 8.41 8.33 1xb0A1 HIS 336 HA 0.01 0.12 0.39 -0.75 4.63 4.39 1xb0A1 HIS 336 HB2 -0.01 0.01 0.18 -0.04 3.26 3.40 1xb0A1 HIS 336 HB3 -0.01 0.02 0.00 -0.04 3.20 3.18 1xb0A1 HIS 336 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 1xb0A1 HIS 336 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1xb0A1 GLU 337 H 0.09 0.12 -0.06 -0.55 8.60 8.20 1xb0A1 GLU 337 HA 0.05 0.08 0.36 -0.75 4.29 4.02 1xb0A1 GLU 337 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 1xb0A1 GLU 337 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 1xb0A1 GLU 337 HG2 0.04 0.00 0.04 -0.04 2.34 2.38 1xb0A1 GLU 337 HG3 0.03 -0.02 0.08 -0.04 2.34 2.38 1xb0A1 TYR 338 H 0.11 0.23 -0.34 -0.55 8.29 7.73 1xb0A1 TYR 338 HA -0.05 0.02 0.38 -0.75 4.56 4.16 1xb0A1 TYR 338 HB2 -0.12 0.06 0.07 -0.04 3.06 3.03 1xb0A1 TYR 338 HB3 -0.12 0.18 -0.07 -0.04 2.98 2.93 1xb0A1 TYR 338 HD2 -0.09 0.03 -0.12 -0.04 7.15 6.92 1xb0A1 TYR 338 HE2 0.02 0.02 -0.10 -0.04 6.85 6.74 1xb0A1 ILE 339 H 0.07 0.38 -0.18 -0.55 8.25 7.96 1xb0A1 ILE 339 HA -0.04 0.01 0.34 -0.75 4.18 3.73 1xb0A1 ILE 339 HB -0.15 0.06 0.11 -0.04 1.89 1.87 1xb0A1 ILE 339 HG12 0.13 -0.06 -0.05 -0.04 1.49 1.46 1xb0A1 ILE 339 HG13 0.08 0.16 -0.02 -0.04 1.21 1.40 1xb0A1 ILE 339 HG23 0.01 0.03 -0.05 -0.04 0.93 0.87 1xb0A1 ILE 339 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.63 1xb0A1 ASN 340 H -0.05 0.60 -0.12 -0.55 8.53 8.40 1xb0A1 ASN 340 HA -0.01 0.04 0.36 -0.75 4.76 4.39 1xb0A1 ASN 340 HB2 0.00 0.03 0.11 -0.04 2.88 2.99 1xb0A1 ASN 340 HB3 0.00 0.16 -0.04 -0.04 2.79 2.87 1xb0A1 ASN 340 HD21 0.40 -0.08 -0.08 -0.04 7.03 7.23 1xb0A1 ASN 340 HD22 0.12 -0.07 -0.24 -0.04 7.74 7.51 1xb0A1 ASN 341 H -0.08 0.55 -0.18 -0.55 8.53 8.28 1xb0A1 ASN 341 HA -0.06 -0.02 0.43 -0.75 4.76 4.35 1xb0A1 ASN 341 HB2 -0.17 0.12 0.17 -0.04 2.88 2.95 1xb0A1 ASN 341 HB3 -0.11 -0.07 0.01 -0.04 2.79 2.59 1xb0A1 ASN 341 HD21 -0.01 -0.11 -0.08 -0.04 7.03 6.80 1xb0A1 ASN 341 HD22 -0.03 -0.06 -0.09 -0.04 7.74 7.53 1xb0A1 ILE 342 H -0.26 0.50 -0.18 -0.55 8.25 7.76 1xb0A1 ILE 342 HA -0.24 -0.04 0.39 -0.75 4.18 3.53 1xb0A1 ILE 342 HB -0.27 0.22 0.08 -0.04 1.89 1.88 1xb0A1 ILE 342 HG12 -0.78 0.30 0.06 -0.04 1.49 1.03 1xb0A1 ILE 342 HG13 -0.44 -0.08 -0.02 -0.04 1.21 0.63 1xb0A1 ILE 342 HG23 -0.39 -0.02 -0.13 -0.04 0.93 0.34 1xb0A1 ILE 342 HD13 -0.32 -0.04 0.01 -0.04 0.88 0.48 1xb0A1 HIS 343 H -0.02 0.35 -0.38 -0.55 8.41 7.82 1xb0A1 HIS 343 HA -0.11 0.10 0.63 -0.75 4.63 4.49 1xb0A1 HIS 343 HB2 -0.09 0.03 0.05 -0.04 3.26 3.22 1xb0A1 HIS 343 HB3 -0.08 -0.06 0.12 -0.04 3.20 3.13 1xb0A1 HIS 343 HD2 -0.10 0.25 0.00 -0.04 6.97 7.08 1xb0A1 HIS 343 HE1 -0.16 0.27 0.15 -0.04 7.75 7.96 1xb0A1 LEU 344 H -0.07 0.44 -0.60 -0.55 8.37 7.60 1xb0A1 LEU 344 HA -0.04 -0.02 0.33 -0.75 4.35 3.88 1xb0A1 LEU 344 HB2 -0.03 0.09 0.00 -0.04 1.64 1.66 1xb0A1 LEU 344 HB3 -0.03 -0.10 0.15 -0.04 1.64 1.61 1xb0A1 LEU 344 HG -0.08 0.10 -0.22 -0.04 1.64 1.39 1xb0A1 LEU 344 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 1xb0A1 LEU 344 HD23 -0.06 0.04 0.06 -0.04 0.89 0.89 1xb0A1 THR 345 H -0.01 0.52 -0.20 -0.55 8.28 8.05 1xb0A1 THR 345 HA -0.00 0.25 0.76 -0.75 4.39 4.64 1xb0A1 THR 345 HB -0.00 -0.06 0.01 -0.04 4.32 4.23 1xb0A1 THR 345 HG23 -0.00 -0.02 0.01 -0.04 1.22 1.17