============================================================================= 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 11 0.840 -8.279 86.042 94.442 -99.200 -91.000 PHE 18 1.000 -3.444 80.003 99.895 -99.200 -91.000 TRP 21 1.040 -2.419 80.997 105.058 -99.200 -91.000 TRP6 21 1.020 -1.319 79.121 104.134 -99.200 -91.000 TYR 23 0.840 1.014 78.009 108.378 -99.200 -91.000 PHE 35 1.000 3.527 82.002 95.245 -99.200 -91.000 TYR 36 0.840 -1.704 75.086 93.383 -99.200 -91.000 PHE 47 1.000 -1.598 80.229 87.312 -99.200 -91.000 HIS 48 0.900 2.275 79.893 83.330 -99.200 -91.000 TRP 56 1.040 5.384 81.195 102.027 -99.200 -91.000 TRP6 56 1.020 5.637 82.967 100.487 -99.200 -91.000 TRP 63 1.040 2.413 89.785 93.037 -99.200 -91.000 TRP6 63 1.020 2.534 88.295 91.210 -99.200 -91.000 HIS 66 0.900 5.405 83.433 91.471 -99.200 -91.000 TRP 69 1.040 13.004 82.118 97.057 -99.200 -91.000 TRP6 69 1.020 15.160 81.366 97.663 -99.200 -91.000 TYR 70 0.840 10.323 78.937 92.298 -99.200 -91.000 TYR 75 0.840 0.103 84.693 87.579 -99.200 -91.000 HIS 82 0.900 13.114 92.024 81.533 -99.200 -91.000 TYR 84 0.840 7.883 92.958 91.237 -99.200 -91.000 HIS 89 0.900 16.282 88.003 91.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xb1B1 ASN 255 HA 0.08 -0.04 0.12 -0.75 4.76 4.16 1xb1B1 ASN 255 HB2 0.09 -0.02 0.03 -0.04 2.88 2.93 1xb1B1 ASN 255 HB3 0.12 0.08 -0.05 -0.04 2.79 2.89 1xb1B1 ASN 255 HD21 0.03 0.01 0.04 -0.04 7.03 7.08 1xb1B1 ASN 255 HD22 0.04 0.14 0.05 -0.04 7.74 7.93 1xb1B1 LEU 256 H 0.04 0.10 0.06 -0.55 8.37 8.03 1xb1B1 LEU 256 HA -0.02 0.17 0.79 -0.75 4.35 4.54 1xb1B1 LEU 256 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 1xb1B1 LEU 256 HB3 -0.02 0.06 0.00 -0.04 1.64 1.64 1xb1B1 LEU 256 HG 0.02 -0.06 -0.04 -0.04 1.64 1.52 1xb1B1 LEU 256 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 1xb1B1 LEU 256 HD23 0.02 0.02 -0.05 -0.04 0.89 0.84 1xb1B1 PRO 257 HA -0.73 0.02 0.46 -0.51 4.44 3.68 1xb1B1 PRO 257 HB2 -0.01 0.05 -0.25 -0.04 2.28 2.03 1xb1B1 PRO 257 HB3 -0.49 -0.06 0.01 -0.04 2.02 1.45 1xb1B1 PRO 257 HG2 -0.06 -0.00 0.01 -0.04 2.03 1.94 1xb1B1 PRO 257 HG3 0.02 0.02 0.03 -0.04 2.03 2.06 1xb1B1 PRO 257 HD2 -0.08 0.05 0.24 -0.04 3.68 3.85 1xb1B1 PRO 257 HD3 -0.24 0.18 0.19 -0.04 3.65 3.74 1xb1B1 ARG 258 H -0.13 0.42 0.29 -0.55 8.46 8.49 1xb1B1 ARG 258 HA -0.02 0.03 0.44 -0.75 4.34 4.03 1xb1B1 ARG 258 HB2 -0.00 -0.01 -0.17 -0.04 1.90 1.68 1xb1B1 ARG 258 HB3 0.01 -0.08 0.00 -0.04 1.80 1.69 1xb1B1 ARG 258 HG2 -0.01 0.23 0.07 -0.04 1.67 1.91 1xb1B1 ARG 258 HG3 -0.01 0.07 -0.16 -0.04 1.67 1.53 1xb1B1 ARG 258 HD2 -0.00 0.01 0.04 -0.04 3.22 3.22 1xb1B1 ARG 258 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 1xb1B1 ASN 259 H 0.02 0.58 -0.22 -0.55 8.53 8.37 1xb1B1 ASN 259 HA -0.00 0.18 0.76 -0.75 4.76 4.94 1xb1B1 ASN 259 HB2 0.08 0.07 -0.21 -0.04 2.88 2.78 1xb1B1 ASN 259 HB3 0.06 -0.03 0.11 -0.04 2.79 2.89 1xb1B1 ASN 259 HD21 -0.19 -0.00 -0.10 -0.04 7.03 6.70 1xb1B1 ASN 259 HD22 -0.06 0.05 -0.10 -0.04 7.74 7.58 1xb1B1 PRO 260 HA 0.01 0.07 0.45 -0.51 4.44 4.46 1xb1B1 PRO 260 HB2 -0.03 -0.00 -0.01 -0.04 2.28 2.19 1xb1B1 PRO 260 HB3 -0.02 0.07 0.08 -0.04 2.02 2.11 1xb1B1 PRO 260 HG2 -0.03 -0.05 0.06 -0.04 2.03 1.97 1xb1B1 PRO 260 HG3 -0.02 0.08 0.03 -0.04 2.03 2.08 1xb1B1 PRO 260 HD2 -0.02 0.17 0.07 -0.04 3.68 3.87 1xb1B1 PRO 260 HD3 -0.02 0.42 -0.11 -0.04 3.65 3.90 1xb1B1 SER 261 H -0.07 0.19 -0.20 -0.55 8.46 7.83 1xb1B1 SER 261 HA -0.10 0.06 0.40 -0.75 4.49 4.10 1xb1B1 SER 261 HB2 -0.10 0.01 0.11 -0.04 3.95 3.93 1xb1B1 SER 261 HB3 -0.07 0.00 0.07 -0.04 3.93 3.89 1xb1B1 MET 262 H -0.17 0.31 -0.80 -0.55 8.47 7.26 1xb1B1 MET 262 HA -0.28 0.13 0.71 -0.75 4.52 4.32 1xb1B1 MET 262 HB2 -0.32 0.12 -0.00 -0.04 2.15 1.90 1xb1B1 MET 262 HB3 -0.43 0.01 0.09 -0.04 2.03 1.65 1xb1B1 MET 262 HG2 -0.45 -0.11 -0.37 -0.04 2.63 1.67 1xb1B1 MET 262 HG3 -1.48 0.02 -0.11 -0.04 2.56 0.95 1xb1B1 MET 262 HE3 -0.27 -0.00 -0.06 -0.04 2.10 1.73 1xb1B1 THR 263 H -0.27 0.41 -0.11 -0.55 8.28 7.76 1xb1B1 THR 263 HA -1.54 0.05 0.45 -0.75 4.39 2.60 1xb1B1 THR 263 HB -0.19 -0.05 0.11 -0.04 4.32 4.15 1xb1B1 THR 263 HG23 -0.13 -0.02 -0.02 -0.04 1.22 1.01 1xb1B1 GLY 264 H -0.24 0.06 -0.17 -0.55 8.43 7.54 1xb1B1 GLY 264 HA2 -0.11 0.13 0.56 -0.51 4.01 4.08 1xb1B1 GLY 264 HA3 -0.10 -0.04 0.26 -0.51 4.01 3.61 1xb1B1 TYR 265 H 0.10 0.15 0.16 -0.55 8.29 8.15 1xb1B1 TYR 265 HA -0.06 0.24 0.39 -0.75 4.56 4.38 1xb1B1 TYR 265 HB2 -0.00 0.10 0.13 -0.04 3.06 3.25 1xb1B1 TYR 265 HB3 -0.02 -0.09 0.17 -0.04 2.98 3.00 1xb1B1 TYR 265 HD2 -0.00 0.04 -0.14 -0.04 7.15 7.01 1xb1B1 TYR 265 HE2 -0.03 0.05 -0.02 -0.04 6.85 6.80 1xb1B1 GLU 266 H 0.07 0.11 -0.01 -0.55 8.60 8.22 1xb1B1 GLU 266 HA -0.22 0.07 0.42 -0.75 4.29 3.81 1xb1B1 GLU 266 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 1xb1B1 GLU 266 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 1xb1B1 GLU 266 HG2 0.04 0.06 0.03 -0.04 2.34 2.42 1xb1B1 GLU 266 HG3 0.09 0.02 0.05 -0.04 2.34 2.45 1xb1B1 ALA 267 H -0.10 0.07 -0.33 -0.55 8.40 7.49 1xb1B1 ALA 267 HA -0.10 0.05 0.36 -0.75 4.34 3.90 1xb1B1 ALA 267 HB3 -0.13 0.04 0.05 -0.04 1.41 1.33 1xb1B1 ARG 268 H -0.17 0.28 -0.45 -0.55 8.46 7.57 1xb1B1 ARG 268 HA -0.09 0.10 0.64 -0.75 4.34 4.24 1xb1B1 ARG 268 HB2 -0.10 0.04 0.17 -0.04 1.90 1.97 1xb1B1 ARG 268 HB3 0.10 0.16 0.08 -0.04 1.80 2.09 1xb1B1 ARG 268 HG2 -0.16 -0.12 -0.04 -0.04 1.67 1.31 1xb1B1 ARG 268 HG3 -0.19 0.23 -0.07 -0.04 1.67 1.60 1xb1B1 ARG 268 HD2 0.19 0.04 -0.44 -0.04 3.22 2.97 1xb1B1 ARG 268 HD3 -0.03 0.09 -0.01 -0.04 3.22 3.23 1xb1B1 LEU 269 H -0.28 0.52 0.07 -0.55 8.37 8.15 1xb1B1 LEU 269 HA 0.02 0.02 0.42 -0.75 4.35 4.05 1xb1B1 LEU 269 HB2 -0.57 0.13 0.18 -0.04 1.64 1.34 1xb1B1 LEU 269 HB3 -0.19 0.02 0.01 -0.04 1.64 1.44 1xb1B1 LEU 269 HG -0.54 0.01 0.02 -0.04 1.64 1.10 1xb1B1 LEU 269 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.72 1xb1B1 LEU 269 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 1xb1B1 ILE 270 H -0.09 0.52 -0.20 -0.55 8.25 7.92 1xb1B1 ILE 270 HA -0.02 -0.03 0.34 -0.75 4.18 3.71 1xb1B1 ILE 270 HB -0.06 0.06 0.10 -0.04 1.89 1.94 1xb1B1 ILE 270 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 1xb1B1 ILE 270 HG13 -0.02 0.00 0.09 -0.04 1.21 1.25 1xb1B1 ILE 270 HG23 -0.07 0.08 -0.15 -0.04 0.93 0.75 1xb1B1 ILE 270 HD13 -0.02 -0.02 0.03 -0.04 0.88 0.83 1xb1B1 THR 271 H -0.08 0.41 -0.65 -0.55 8.28 7.41 1xb1B1 THR 271 HA -0.09 0.10 0.48 -0.75 4.39 4.12 1xb1B1 THR 271 HB -0.20 0.06 0.10 -0.04 4.32 4.23 1xb1B1 THR 271 HG23 -0.06 0.03 0.05 -0.04 1.22 1.19 1xb1B1 PHE 272 H 0.03 0.47 -0.14 -0.55 8.34 8.14 1xb1B1 PHE 272 HA -0.03 0.09 0.56 -0.75 4.62 4.49 1xb1B1 PHE 272 HB2 -0.23 0.12 0.14 -0.04 3.15 3.14 1xb1B1 PHE 272 HB3 -0.33 -0.08 -0.03 -0.04 3.06 2.58 1xb1B1 PHE 272 HD2 -1.44 0.06 0.06 -0.04 7.28 5.92 1xb1B1 PHE 272 HE2 -0.77 0.13 -0.16 -0.04 7.38 6.54 1xb1B1 PHE 272 HZ -0.34 -0.02 -0.48 -0.04 7.32 6.44 1xb1B1 GLY 273 H 0.10 0.21 -0.12 -0.55 8.43 8.08 1xb1B1 GLY 273 HA2 0.08 -0.02 0.30 -0.51 4.01 3.85 1xb1B1 GLY 273 HA3 0.08 0.03 0.25 -0.51 4.01 3.86 1xb1B1 THR 274 H 0.12 0.13 0.11 -0.55 8.28 8.08 1xb1B1 THR 274 HA 0.11 0.04 0.64 -0.75 4.39 4.42 1xb1B1 THR 274 HB 0.05 -0.02 0.10 -0.04 4.32 4.40 1xb1B1 THR 274 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 1xb1B1 TRP 275 H 0.30 0.29 0.07 -0.55 7.97 8.09 1xb1B1 TRP 275 HA 0.14 0.15 0.84 -0.75 4.62 4.99 1xb1B1 TRP 275 HB2 0.20 0.09 -0.12 -0.04 3.23 3.35 1xb1B1 TRP 275 HB3 0.07 -0.08 0.13 -0.04 3.23 3.31 1xb1B1 TRP 275 HD1 0.00 -0.08 0.01 -0.04 7.22 7.12 1xb1B1 TRP 275 HE1 -0.05 0.30 0.02 -0.04 10.20 10.44 1xb1B1 TRP 275 HE3 0.22 0.18 0.02 -0.04 7.59 7.97 1xb1B1 TRP 275 HZ2 -0.21 -0.04 -0.07 -0.04 7.44 7.08 1xb1B1 TRP 275 HZ3 -0.00 0.03 0.00 -0.04 7.13 7.12 1xb1B1 TRP 275 HH2 -0.11 0.05 -0.10 -0.04 7.19 6.99 1xb1B1 MET 276 H -0.49 0.24 0.02 -0.55 8.47 7.69 1xb1B1 MET 276 HA -0.26 0.19 0.89 -0.75 4.52 4.58 1xb1B1 MET 276 HB2 -0.57 -0.00 0.18 -0.04 2.15 1.72 1xb1B1 MET 276 HB3 -0.34 -0.01 0.09 -0.04 2.03 1.73 1xb1B1 MET 276 HG2 -0.11 0.05 -0.22 -0.04 2.63 2.30 1xb1B1 MET 276 HG3 -0.13 0.03 -0.38 -0.04 2.56 2.04 1xb1B1 MET 276 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.95 1xb1B1 TYR 277 H -0.38 0.35 -0.12 -0.55 8.29 7.59 1xb1B1 TYR 277 HA -0.23 0.13 0.62 -0.75 4.56 4.32 1xb1B1 TYR 277 HB2 -0.96 0.04 -0.06 -0.04 3.06 2.04 1xb1B1 TYR 277 HB3 -0.20 -0.04 0.01 -0.04 2.98 2.70 1xb1B1 TYR 277 HD2 -1.29 -0.04 -0.07 -0.04 7.15 5.70 1xb1B1 TYR 277 HE2 -0.35 0.04 -0.04 -0.04 6.85 6.46 1xb1B1 SER 278 H 0.09 0.20 0.06 -0.55 8.46 8.27 1xb1B1 SER 278 HA 0.06 0.06 0.25 -0.75 4.49 4.10 1xb1B1 SER 278 HB2 0.09 -0.09 0.06 -0.04 3.95 3.97 1xb1B1 SER 278 HB3 0.07 0.04 0.09 -0.04 3.93 4.09 1xb1B1 VAL 279 H 0.23 0.02 -0.79 -0.55 8.24 7.16 1xb1B1 VAL 279 HA 0.09 0.16 1.06 -0.75 4.13 4.69 1xb1B1 VAL 279 HB -0.18 0.03 -0.09 -0.04 2.12 1.84 1xb1B1 VAL 279 HG13 0.25 -0.01 -0.23 -0.04 0.97 0.94 1xb1B1 VAL 279 HG23 -0.07 -0.02 -0.13 -0.04 0.95 0.69 1xb1B1 ASN 280 H 0.01 0.16 0.16 -0.55 8.53 8.31 1xb1B1 ASN 280 HA 0.03 0.10 0.44 -0.75 4.76 4.58 1xb1B1 ASN 280 HB2 0.00 0.14 0.16 -0.04 2.88 3.14 1xb1B1 ASN 280 HB3 -0.05 -0.01 0.21 -0.04 2.79 2.89 1xb1B1 ASN 280 HD21 -0.03 0.05 0.06 -0.04 7.03 7.07 1xb1B1 ASN 280 HD22 -0.01 0.14 0.10 -0.04 7.74 7.93 1xb1B1 LYS 281 H -0.17 0.25 0.24 -0.55 8.42 8.17 1xb1B1 LYS 281 HA -1.36 0.11 0.38 -0.75 4.32 2.70 1xb1B1 LYS 281 HB2 -1.06 0.04 0.07 -0.04 1.87 0.87 1xb1B1 LYS 281 HB3 -0.92 0.10 0.12 -0.04 1.79 1.05 1xb1B1 LYS 281 HG2 -0.10 -0.02 0.14 -0.04 1.46 1.44 1xb1B1 LYS 281 HG3 -0.23 -0.04 -0.06 -0.04 1.46 1.09 1xb1B1 LYS 281 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 1xb1B1 LYS 281 HD3 0.09 0.10 -0.03 -0.04 1.68 1.80 1xb1B1 LYS 281 HE2 0.04 -0.00 0.04 -0.04 2.99 3.02 1xb1B1 LYS 281 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1xb1B1 GLU 282 H -0.19 0.08 -0.15 -0.55 8.60 7.79 1xb1B1 GLU 282 HA -0.08 0.12 0.45 -0.75 4.29 4.04 1xb1B1 GLU 282 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.04 1xb1B1 GLU 282 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 1xb1B1 GLU 282 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1xb1B1 GLU 282 HG3 0.05 0.03 0.03 -0.04 2.34 2.41 1xb1B1 GLN 283 H -0.14 0.09 -0.26 -0.55 8.47 7.61 1xb1B1 GLN 283 HA -0.03 0.09 0.44 -0.75 4.36 4.11 1xb1B1 GLN 283 HB2 -0.10 0.08 0.14 -0.04 2.15 2.23 1xb1B1 GLN 283 HB3 -0.06 -0.02 0.01 -0.04 2.02 1.91 1xb1B1 GLN 283 HG2 0.05 0.02 0.05 -0.04 2.40 2.48 1xb1B1 GLN 283 HG3 0.01 -0.04 0.01 -0.04 2.39 2.32 1xb1B1 GLN 283 HE21 0.03 0.04 0.04 -0.04 6.97 7.04 1xb1B1 GLN 283 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 1xb1B1 LEU 284 H -0.41 0.42 -0.22 -0.55 8.37 7.62 1xb1B1 LEU 284 HA -0.18 -0.00 0.36 -0.75 4.35 3.78 1xb1B1 LEU 284 HB2 -1.04 0.08 0.05 -0.04 1.64 0.68 1xb1B1 LEU 284 HB3 -0.40 -0.00 -0.18 -0.04 1.64 1.01 1xb1B1 LEU 284 HG -0.62 0.03 -0.16 -0.04 1.64 0.85 1xb1B1 LEU 284 HD13 -0.78 -0.01 -0.21 -0.04 0.93 -0.11 1xb1B1 LEU 284 HD23 -1.25 -0.02 -0.11 -0.04 0.89 -0.53 1xb1B1 ALA 285 H -0.32 0.43 -0.24 -0.55 8.40 7.73 1xb1B1 ALA 285 HA 0.05 0.41 0.45 -0.75 4.34 4.50 1xb1B1 ALA 285 HB3 -0.18 0.01 0.07 -0.04 1.41 1.27 1xb1B1 ARG 286 H 0.06 0.33 -0.24 -0.55 8.46 8.05 1xb1B1 ARG 286 HA 0.25 0.06 0.49 -0.75 4.34 4.38 1xb1B1 ARG 286 HB2 0.06 0.06 0.12 -0.04 1.90 2.10 1xb1B1 ARG 286 HB3 0.20 -0.02 0.07 -0.04 1.80 2.01 1xb1B1 ARG 286 HG2 -0.11 -0.04 0.05 -0.04 1.67 1.53 1xb1B1 ARG 286 HG3 0.25 0.07 0.08 -0.04 1.67 2.04 1xb1B1 ARG 286 HD2 0.05 -0.03 -0.07 -0.04 3.22 3.13 1xb1B1 ARG 286 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.20 1xb1B1 ALA 287 H -0.21 0.27 -0.55 -0.55 8.40 7.36 1xb1B1 ALA 287 HA -2.02 0.10 0.53 -0.75 4.34 2.20 1xb1B1 ALA 287 HB3 -0.63 -0.00 -0.01 -0.04 1.41 0.73 1xb1B1 GLY 288 H 0.02 0.38 -0.79 -0.55 8.43 7.50 1xb1B1 GLY 288 HA2 0.09 0.12 0.29 -0.51 4.01 3.99 1xb1B1 GLY 288 HA3 -0.05 -0.08 0.47 -0.51 4.01 3.84 1xb1B1 PHE 289 H -0.12 0.36 -0.28 -0.55 8.34 7.75 1xb1B1 PHE 289 HA 0.02 0.27 0.56 -0.75 4.62 4.70 1xb1B1 PHE 289 HB2 -0.10 0.06 -0.12 -0.04 3.15 2.95 1xb1B1 PHE 289 HB3 -0.02 -0.09 -0.12 -0.04 3.06 2.78 1xb1B1 PHE 289 HD2 -0.16 -0.00 -0.25 -0.04 7.28 6.83 1xb1B1 PHE 289 HE2 -0.06 0.01 -0.15 -0.04 7.38 7.13 1xb1B1 PHE 289 HZ -0.02 -0.04 -0.09 -0.04 7.32 7.13 1xb1B1 TYR 290 H -0.04 0.29 0.29 -0.55 8.29 8.28 1xb1B1 TYR 290 HA -0.15 0.08 0.57 -0.75 4.56 4.31 1xb1B1 TYR 290 HB2 -0.17 0.05 0.14 -0.04 3.06 3.05 1xb1B1 TYR 290 HB3 -0.03 0.05 -0.07 -0.04 2.98 2.89 1xb1B1 TYR 290 HD2 -0.02 0.13 -0.12 -0.04 7.15 7.09 1xb1B1 TYR 290 HE2 0.01 -0.03 -0.30 -0.04 6.85 6.49 1xb1B1 ALA 291 H -1.19 0.12 0.02 -0.55 8.40 6.81 1xb1B1 ALA 291 HA -0.32 0.15 0.54 -0.75 4.34 3.95 1xb1B1 ALA 291 HB3 -0.56 0.00 -0.05 -0.04 1.41 0.76 1xb1B1 ILE 292 H -0.08 0.37 0.24 -0.55 8.25 8.24 1xb1B1 ILE 292 HA -0.02 0.23 0.79 -0.75 4.18 4.42 1xb1B1 ILE 292 HB -0.05 -0.02 -0.05 -0.04 1.89 1.74 1xb1B1 ILE 292 HG12 -0.20 0.05 -0.20 -0.04 1.49 1.11 1xb1B1 ILE 292 HG13 -0.24 0.03 -0.23 -0.04 1.21 0.74 1xb1B1 ILE 292 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1xb1B1 ILE 292 HD13 -0.12 -0.02 -0.25 -0.04 0.88 0.46 1xb1B1 GLY 293 H 0.01 0.03 -0.02 -0.55 8.43 7.91 1xb1B1 GLY 293 HA2 0.04 0.05 0.26 -0.51 4.01 3.85 1xb1B1 GLY 293 HA3 0.02 0.19 0.68 -0.51 4.01 4.38 1xb1B1 GLN 294 H 0.04 0.10 -0.10 -0.55 8.47 7.97 1xb1B1 GLN 294 HA 0.02 0.13 0.68 -0.75 4.36 4.44 1xb1B1 GLN 294 HB2 -0.00 -0.04 0.00 -0.04 2.15 2.07 1xb1B1 GLN 294 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 1xb1B1 GLN 294 HG2 0.00 0.05 0.03 -0.04 2.40 2.44 1xb1B1 GLN 294 HG3 0.00 0.11 -0.66 -0.04 2.39 1.80 1xb1B1 GLN 294 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1xb1B1 GLN 294 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 1xb1B1 GLU 295 H 0.04 0.20 0.06 -0.55 8.60 8.35 1xb1B1 GLU 295 HA 0.09 0.09 0.38 -0.75 4.29 4.09 1xb1B1 GLU 295 HB2 -0.04 0.10 -0.26 -0.04 2.09 1.85 1xb1B1 GLU 295 HB3 -0.13 -0.18 0.30 -0.04 1.99 1.94 1xb1B1 GLU 295 HG2 0.07 0.04 0.08 -0.04 2.34 2.49 1xb1B1 GLU 295 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 1xb1B1 ASP 296 H -0.29 0.07 0.27 -0.55 8.40 7.90 1xb1B1 ASP 296 HA -0.30 0.26 0.88 -0.75 4.63 4.72 1xb1B1 ASP 296 HB2 -0.16 0.01 0.15 -0.04 2.71 2.66 1xb1B1 ASP 296 HB3 -1.87 0.04 0.02 -0.04 2.70 0.85 1xb1B1 LYS 297 H -0.00 0.53 0.03 -0.55 8.42 8.43 1xb1B1 LYS 297 HA 0.10 0.18 0.64 -0.75 4.32 4.49 1xb1B1 LYS 297 HB2 0.00 -0.00 0.17 -0.04 1.87 2.00 1xb1B1 LYS 297 HB3 -0.01 0.07 -0.02 -0.04 1.79 1.78 1xb1B1 LYS 297 HG2 -0.02 -0.03 0.01 -0.04 1.46 1.37 1xb1B1 LYS 297 HG3 -0.02 -0.09 0.12 -0.04 1.46 1.43 1xb1B1 LYS 297 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1xb1B1 LYS 297 HD3 -0.02 0.04 -0.04 -0.04 1.68 1.62 1xb1B1 LYS 297 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.92 1xb1B1 LYS 297 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1xb1B1 VAL 298 H 0.14 0.56 0.43 -0.55 8.24 8.81 1xb1B1 VAL 298 HA -0.13 0.23 0.90 -0.75 4.13 4.37 1xb1B1 VAL 298 HB 0.03 -0.10 -0.04 -0.04 2.12 1.96 1xb1B1 VAL 298 HG13 -0.05 0.02 -0.33 -0.04 0.97 0.56 1xb1B1 VAL 298 HG23 -0.03 0.02 -0.09 -0.04 0.95 0.81 1xb1B1 GLN 299 H -0.27 0.35 0.28 -0.55 8.47 8.29 1xb1B1 GLN 299 HA -0.01 0.23 0.80 -0.75 4.36 4.63 1xb1B1 GLN 299 HB2 -0.25 -0.04 -0.36 -0.04 2.15 1.46 1xb1B1 GLN 299 HB3 -0.71 0.01 -0.12 -0.04 2.02 1.16 1xb1B1 GLN 299 HG2 -0.08 0.00 -0.24 -0.04 2.40 2.05 1xb1B1 GLN 299 HG3 -0.09 0.11 -0.29 -0.04 2.39 2.08 1xb1B1 GLN 299 HE21 -0.02 -0.06 -0.05 -0.04 6.97 6.79 1xb1B1 GLN 299 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.59 1xb1B1 CYS 300 H -0.03 0.56 0.03 -0.55 8.50 8.51 1xb1B1 CYS 300 HA -0.15 0.31 0.55 -0.75 4.58 4.55 1xb1B1 CYS 300 HB2 -0.44 0.15 0.06 -0.04 2.97 2.70 1xb1B1 CYS 300 HB3 -0.10 -0.22 0.19 -0.04 2.97 2.79 1xb1B1 PHE 301 H 0.26 0.67 0.27 -0.55 8.34 8.99 1xb1B1 PHE 301 HA 0.23 0.09 0.29 -0.75 4.62 4.47 1xb1B1 PHE 301 HB2 -0.12 0.05 -0.04 -0.04 3.15 2.99 1xb1B1 PHE 301 HB3 -0.03 0.19 0.12 -0.04 3.06 3.30 1xb1B1 PHE 301 HD2 -0.19 0.11 -0.11 -0.04 7.28 7.05 1xb1B1 PHE 301 HE2 -0.82 -0.02 -0.01 -0.04 7.38 6.49 1xb1B1 PHE 301 HZ -0.26 -0.02 0.02 -0.04 7.32 7.02 1xb1B1 HIS 302 H -0.80 -0.00 -0.26 -0.55 8.41 6.81 1xb1B1 HIS 302 HA -0.33 0.08 0.83 -0.75 4.63 4.45 1xb1B1 HIS 302 HB2 -1.53 0.08 0.06 -0.04 3.26 1.83 1xb1B1 HIS 302 HB3 -0.36 -0.19 0.12 -0.04 3.20 2.73 1xb1B1 HIS 302 HD2 0.07 0.03 -0.02 -0.04 6.97 7.00 1xb1B1 HIS 302 HE1 0.02 0.15 -0.39 -0.04 7.75 7.49 1xb1B1 CYS 303 H -0.04 0.01 0.05 -0.55 8.50 7.96 1xb1B1 CYS 303 HA 0.06 0.10 0.39 -0.75 4.58 4.38 1xb1B1 CYS 303 HB2 -0.12 -0.27 0.10 -0.04 2.97 2.64 1xb1B1 CYS 303 HB3 0.05 0.08 0.12 -0.04 2.97 3.17 1xb1B1 GLY 304 H -0.07 0.14 -0.09 -0.55 8.43 7.86 1xb1B1 GLY 304 HA2 -0.02 0.15 0.21 -0.51 4.01 3.85 1xb1B1 GLY 304 HA3 -0.04 0.20 0.73 -0.51 4.01 4.40 1xb1B1 GLY 305 H -0.28 -0.10 -0.27 -0.55 8.43 7.23 1xb1B1 GLY 305 HA2 -0.43 0.08 0.34 -0.51 4.01 3.49 1xb1B1 GLY 305 HA3 -1.51 0.03 0.26 -0.51 4.01 2.28 1xb1B1 GLY 306 H -0.02 0.15 0.23 -0.55 8.43 8.25 1xb1B1 GLY 306 HA2 0.02 0.21 1.09 -0.51 4.01 4.83 1xb1B1 GLY 306 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 1xb1B1 LEU 307 H 0.06 0.52 0.24 -0.55 8.37 8.65 1xb1B1 LEU 307 HA -0.22 0.16 0.83 -0.75 4.35 4.36 1xb1B1 LEU 307 HB2 0.06 -0.05 -0.06 -0.04 1.64 1.54 1xb1B1 LEU 307 HB3 -0.50 0.00 -0.13 -0.04 1.64 0.97 1xb1B1 LEU 307 HG -0.51 0.00 -0.09 -0.04 1.64 1.01 1xb1B1 LEU 307 HD13 -0.10 0.02 -0.14 -0.04 0.93 0.67 1xb1B1 LEU 307 HD23 0.31 0.01 -0.28 -0.04 0.89 0.89 1xb1B1 ALA 308 H -0.34 0.26 0.11 -0.55 8.40 7.89 1xb1B1 ALA 308 HA 0.03 0.18 0.75 -0.75 4.34 4.56 1xb1B1 ALA 308 HB3 -0.09 -0.00 -0.02 -0.04 1.41 1.25 1xb1B1 ASN 309 H -0.04 0.06 0.06 -0.55 8.53 8.06 1xb1B1 ASN 309 HA -0.02 -0.00 0.33 -0.75 4.76 4.31 1xb1B1 ASN 309 HB2 -0.16 0.16 0.04 -0.04 2.88 2.89 1xb1B1 ASN 309 HB3 -0.06 0.02 0.10 -0.04 2.79 2.81 1xb1B1 ASN 309 HD21 -0.08 0.01 -0.05 -0.04 7.03 6.87 1xb1B1 ASN 309 HD22 -0.10 0.05 -0.06 -0.04 7.74 7.59 1xb1B1 TRP 310 H 0.29 0.00 -0.09 -0.55 7.97 7.62 1xb1B1 TRP 310 HA -0.00 0.14 0.46 -0.75 4.62 4.45 1xb1B1 TRP 310 HB2 0.02 -0.09 0.01 -0.04 3.23 3.13 1xb1B1 TRP 310 HB3 0.05 0.05 -0.12 -0.04 3.23 3.16 1xb1B1 TRP 310 HD1 -0.05 -0.06 -0.16 -0.04 7.22 6.91 1xb1B1 TRP 310 HE1 -0.18 0.14 -0.17 -0.04 10.20 9.96 1xb1B1 TRP 310 HE3 0.02 0.03 -0.14 -0.04 7.59 7.46 1xb1B1 TRP 310 HZ2 -0.83 0.01 -0.14 -0.04 7.44 6.43 1xb1B1 TRP 310 HZ3 0.02 -0.05 -0.40 -0.04 7.13 6.66 1xb1B1 TRP 310 HH2 -0.26 0.03 -0.08 -0.04 7.19 6.85 1xb1B1 LYS 311 H 0.16 0.14 0.14 -0.55 8.42 8.31 1xb1B1 LYS 311 HA 0.12 0.17 0.82 -0.75 4.32 4.68 1xb1B1 LYS 311 HB2 0.08 -0.02 0.05 -0.04 1.87 1.93 1xb1B1 LYS 311 HB3 0.07 0.06 0.08 -0.04 1.79 1.96 1xb1B1 LYS 311 HG2 0.04 -0.01 -0.06 -0.04 1.46 1.39 1xb1B1 LYS 311 HG3 0.02 0.11 -0.11 -0.04 1.46 1.43 1xb1B1 LYS 311 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1xb1B1 LYS 311 HD3 0.03 -0.01 0.00 -0.04 1.68 1.66 1xb1B1 LYS 311 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1xb1B1 LYS 311 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.99 1xb1B1 PRO 312 HA 0.11 0.01 0.43 -0.51 4.44 4.48 1xb1B1 PRO 312 HB2 0.06 0.05 0.06 -0.04 2.28 2.41 1xb1B1 PRO 312 HB3 0.06 0.03 0.09 -0.04 2.02 2.17 1xb1B1 PRO 312 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 1xb1B1 PRO 312 HG3 0.07 -0.01 0.09 -0.04 2.03 2.14 1xb1B1 PRO 312 HD2 0.07 0.14 0.20 -0.04 3.68 4.04 1xb1B1 PRO 312 HD3 0.09 0.16 0.22 -0.04 3.65 4.08 1xb1B1 LYS 313 H 0.10 0.16 0.17 -0.55 8.42 8.29 1xb1B1 LYS 313 HA 0.09 -0.00 0.32 -0.75 4.32 3.97 1xb1B1 LYS 313 HB2 0.07 0.33 0.09 -0.04 1.87 2.33 1xb1B1 LYS 313 HB3 0.07 -0.03 0.19 -0.04 1.79 1.98 1xb1B1 LYS 313 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 1xb1B1 LYS 313 HG3 0.06 -0.08 -0.24 -0.04 1.46 1.15 1xb1B1 LYS 313 HD2 0.04 0.05 -0.07 -0.04 1.69 1.67 1xb1B1 LYS 313 HD3 0.04 -0.00 -0.01 -0.04 1.68 1.68 1xb1B1 LYS 313 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 1xb1B1 LYS 313 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1xb1B1 GLU 314 H 0.18 0.23 -0.28 -0.55 8.60 8.19 1xb1B1 GLU 314 HA 0.17 0.12 0.64 -0.75 4.29 4.47 1xb1B1 GLU 314 HB2 0.43 0.02 0.04 -0.04 2.09 2.54 1xb1B1 GLU 314 HB3 0.35 -0.03 -0.11 -0.04 1.99 2.16 1xb1B1 GLU 314 HG2 0.13 0.03 -0.10 -0.04 2.34 2.36 1xb1B1 GLU 314 HG3 0.16 0.15 -0.20 -0.04 2.34 2.41 1xb1B1 ASP 315 H 0.21 0.19 0.15 -0.55 8.40 8.39 1xb1B1 ASP 315 HA 0.19 0.19 0.68 -0.75 4.63 4.93 1xb1B1 ASP 315 HB2 0.18 0.13 0.08 -0.04 2.71 3.06 1xb1B1 ASP 315 HB3 0.23 -0.01 0.19 -0.04 2.70 3.07 1xb1B1 PRO 316 HA 0.49 0.08 0.30 -0.51 4.44 4.80 1xb1B1 PRO 316 HB2 -0.08 0.07 -0.03 -0.04 2.28 2.20 1xb1B1 PRO 316 HB3 -0.05 0.06 -0.04 -0.04 2.02 1.96 1xb1B1 PRO 316 HG2 -0.16 -0.06 -0.26 -0.04 2.03 1.51 1xb1B1 PRO 316 HG3 -0.32 0.07 -0.07 -0.04 2.03 1.67 1xb1B1 PRO 316 HD2 0.09 0.06 0.17 -0.04 3.68 3.96 1xb1B1 PRO 316 HD3 0.09 0.37 0.30 -0.04 3.65 4.36 1xb1B1 TRP 317 H 0.33 0.13 -0.17 -0.55 7.97 7.72 1xb1B1 TRP 317 HA 0.37 0.12 0.41 -0.75 4.62 4.77 1xb1B1 TRP 317 HB2 0.17 -0.05 0.05 -0.04 3.23 3.37 1xb1B1 TRP 317 HB3 0.15 0.07 -0.08 -0.04 3.23 3.33 1xb1B1 TRP 317 HD1 0.04 -0.03 -0.02 -0.04 7.22 7.18 1xb1B1 TRP 317 HE1 0.01 0.03 -0.11 -0.04 10.20 10.08 1xb1B1 TRP 317 HE3 0.14 -0.06 0.08 -0.04 7.59 7.71 1xb1B1 TRP 317 HZ2 -0.01 0.17 0.02 -0.04 7.44 7.59 1xb1B1 TRP 317 HZ3 -0.13 -0.11 -0.02 -0.04 7.13 6.83 1xb1B1 TRP 317 HH2 -0.52 -0.01 -0.11 -0.04 7.19 6.51 1xb1B1 GLU 318 H 0.46 0.08 -0.26 -0.55 8.60 8.33 1xb1B1 GLU 318 HA 0.29 0.09 0.41 -0.75 4.29 4.32 1xb1B1 GLU 318 HB2 0.24 -0.06 0.11 -0.04 2.09 2.34 1xb1B1 GLU 318 HB3 0.20 0.05 0.11 -0.04 1.99 2.31 1xb1B1 GLU 318 HG2 -0.01 0.02 0.06 -0.04 2.34 2.36 1xb1B1 GLU 318 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 1xb1B1 GLN 319 H 0.38 0.54 -0.11 -0.55 8.47 8.74 1xb1B1 GLN 319 HA 0.18 0.05 0.37 -0.75 4.36 4.21 1xb1B1 GLN 319 HB2 0.48 0.07 0.02 -0.04 2.15 2.68 1xb1B1 GLN 319 HB3 0.01 -0.01 -0.06 -0.04 2.02 1.92 1xb1B1 GLN 319 HG2 0.27 0.03 -0.09 -0.04 2.40 2.57 1xb1B1 GLN 319 HG3 -0.22 -0.03 -0.11 -0.04 2.39 1.99 1xb1B1 GLN 319 HE21 0.03 0.06 -0.07 -0.04 6.97 6.95 1xb1B1 GLN 319 HE22 0.11 -0.07 -0.09 -0.04 7.69 7.59 1xb1B1 HIS 320 H 0.65 0.49 -0.29 -0.55 8.41 8.71 1xb1B1 HIS 320 HA 0.68 -0.00 0.38 -0.75 4.63 4.93 1xb1B1 HIS 320 HB2 0.60 0.14 0.13 -0.04 3.26 4.09 1xb1B1 HIS 320 HB3 0.55 0.08 0.12 -0.04 3.20 3.91 1xb1B1 HIS 320 HD2 0.51 -0.01 0.09 -0.04 6.97 7.51 1xb1B1 HIS 320 HE1 -0.04 -0.07 0.04 -0.04 7.75 7.64 1xb1B1 ALA 321 H 0.47 0.53 -0.14 -0.55 8.40 8.71 1xb1B1 ALA 321 HA 0.24 0.01 0.28 -0.75 4.34 4.12 1xb1B1 ALA 321 HB3 0.25 -0.01 0.07 -0.04 1.41 1.68 1xb1B1 LYS 322 H 0.08 0.45 -0.25 -0.55 8.42 8.14 1xb1B1 LYS 322 HA -0.44 0.09 0.42 -0.75 4.32 3.63 1xb1B1 LYS 322 HB2 -0.34 -0.01 0.04 -0.04 1.87 1.52 1xb1B1 LYS 322 HB3 -0.41 -0.01 0.13 -0.04 1.79 1.46 1xb1B1 LYS 322 HG2 -1.47 0.02 -0.35 -0.04 1.46 -0.38 1xb1B1 LYS 322 HG3 -0.70 0.03 -0.02 -0.04 1.46 0.73 1xb1B1 LYS 322 HD2 -0.41 -0.03 -0.04 -0.04 1.69 1.17 1xb1B1 LYS 322 HD3 -0.90 -0.04 -0.04 -0.04 1.68 0.65 1xb1B1 LYS 322 HE2 -1.29 0.00 -0.05 -0.04 2.99 1.61 1xb1B1 LYS 322 HE3 -0.50 0.03 -0.03 -0.04 2.99 2.45 1xb1B1 TRP 323 H 0.10 0.44 -0.09 -0.55 7.97 7.87 1xb1B1 TRP 323 HA -0.19 0.17 0.75 -0.75 4.62 4.59 1xb1B1 TRP 323 HB2 -0.43 0.04 0.06 -0.04 3.23 2.86 1xb1B1 TRP 323 HB3 -0.73 -0.05 0.07 -0.04 3.23 2.49 1xb1B1 TRP 323 HD1 -0.12 0.19 0.08 -0.04 7.22 7.32 1xb1B1 TRP 323 HE1 -0.20 -0.05 -0.01 -0.04 10.20 9.89 1xb1B1 TRP 323 HE3 -0.17 0.02 0.04 -0.04 7.59 7.44 1xb1B1 TRP 323 HZ2 -0.12 -0.02 -0.02 -0.04 7.44 7.24 1xb1B1 TRP 323 HZ3 -0.07 -0.01 -0.00 -0.04 7.13 7.00 1xb1B1 TRP 323 HH2 -0.08 -0.02 -0.01 -0.04 7.19 7.04 1xb1B1 TYR 324 H 0.28 0.56 -0.18 -0.55 8.29 8.40 1xb1B1 TYR 324 HA 0.18 0.20 0.91 -0.75 4.56 5.09 1xb1B1 TYR 324 HB2 0.39 0.04 0.22 -0.04 3.06 3.67 1xb1B1 TYR 324 HB3 0.20 -0.15 0.15 -0.04 2.98 3.14 1xb1B1 TYR 324 HD2 0.32 0.02 -0.01 -0.04 7.15 7.43 1xb1B1 TYR 324 HE2 0.13 0.03 -0.16 -0.04 6.85 6.81 1xb1B1 PRO 325 HA 0.08 0.05 0.51 -0.51 4.44 4.58 1xb1B1 PRO 325 HB2 -0.13 -0.12 0.13 -0.04 2.28 2.12 1xb1B1 PRO 325 HB3 0.00 0.23 0.15 -0.04 2.02 2.36 1xb1B1 PRO 325 HG2 -0.04 -0.04 -0.05 -0.04 2.03 1.85 1xb1B1 PRO 325 HG3 -0.20 0.12 0.04 -0.04 2.03 1.94 1xb1B1 PRO 325 HD2 0.08 0.12 -0.12 -0.04 3.68 3.72 1xb1B1 PRO 325 HD3 0.10 0.31 -0.37 -0.04 3.65 3.66 1xb1B1 GLY 326 H 0.14 0.06 -0.65 -0.55 8.43 7.43 1xb1B1 GLY 326 HA2 0.03 0.15 0.61 -0.51 4.01 4.28 1xb1B1 GLY 326 HA3 0.07 0.02 0.21 -0.51 4.01 3.80 1xb1B1 CYS 327 H 0.09 0.45 -0.27 -0.55 8.50 8.22 1xb1B1 CYS 327 HA 0.02 0.05 0.45 -0.75 4.58 4.35 1xb1B1 CYS 327 HB2 0.13 0.12 0.18 -0.04 2.97 3.35 1xb1B1 CYS 327 HB3 -0.07 0.10 0.16 -0.04 2.97 3.12 1xb1B1 LYS 328 H -0.13 0.23 0.16 -0.55 8.42 8.13 1xb1B1 LYS 328 HA -0.08 0.13 0.45 -0.75 4.32 4.06 1xb1B1 LYS 328 HB2 -0.36 0.00 0.06 -0.04 1.87 1.52 1xb1B1 LYS 328 HB3 -0.13 0.03 0.02 -0.04 1.79 1.67 1xb1B1 LYS 328 HG2 -0.01 0.03 0.05 -0.04 1.46 1.49 1xb1B1 LYS 328 HG3 0.01 0.23 0.02 -0.04 1.46 1.68 1xb1B1 LYS 328 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1xb1B1 LYS 328 HD3 -0.02 -0.04 -0.15 -0.04 1.68 1.43 1xb1B1 LYS 328 HE2 0.02 0.06 -0.03 -0.04 2.99 3.00 1xb1B1 LYS 328 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1xb1B1 TYR 329 H -0.27 0.02 -0.14 -0.55 8.29 7.35 1xb1B1 TYR 329 HA -0.10 0.16 0.45 -0.75 4.56 4.31 1xb1B1 TYR 329 HB2 -0.29 0.01 0.09 -0.04 3.06 2.83 1xb1B1 TYR 329 HB3 -0.11 -0.10 0.09 -0.04 2.98 2.81 1xb1B1 TYR 329 HD2 0.25 0.01 -0.05 -0.04 7.15 7.32 1xb1B1 TYR 329 HE2 0.25 0.02 -0.23 -0.04 6.85 6.85 1xb1B1 LEU 330 H -0.03 0.03 -0.21 -0.55 8.37 7.61 1xb1B1 LEU 330 HA 0.05 0.05 0.33 -0.75 4.35 4.02 1xb1B1 LEU 330 HB2 -0.29 -0.01 0.04 -0.04 1.64 1.34 1xb1B1 LEU 330 HB3 -0.09 0.17 0.05 -0.04 1.64 1.74 1xb1B1 LEU 330 HG -0.01 -0.02 -0.36 -0.04 1.64 1.21 1xb1B1 LEU 330 HD13 0.24 -0.02 -0.02 -0.04 0.93 1.09 1xb1B1 LEU 330 HD23 0.08 0.04 -0.10 -0.04 0.89 0.88 1xb1B1 LEU 331 H -0.09 0.38 -0.42 -0.55 8.37 7.69 1xb1B1 LEU 331 HA -0.08 -0.04 0.36 -0.75 4.35 3.83 1xb1B1 LEU 331 HB2 -0.04 0.07 -0.02 -0.04 1.64 1.61 1xb1B1 LEU 331 HB3 -0.06 0.07 0.09 -0.04 1.64 1.70 1xb1B1 LEU 331 HG -0.02 0.04 -0.28 -0.04 1.64 1.35 1xb1B1 LEU 331 HD13 0.04 -0.04 -0.01 -0.04 0.93 0.87 1xb1B1 LEU 331 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1xb1B1 GLU 332 H -0.12 0.47 -0.20 -0.55 8.60 8.20 1xb1B1 GLU 332 HA -0.06 0.02 0.48 -0.75 4.29 3.98 1xb1B1 GLU 332 HB2 -0.07 0.04 0.24 -0.04 2.09 2.26 1xb1B1 GLU 332 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.89 1xb1B1 GLU 332 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1xb1B1 GLU 332 HG3 -0.03 0.21 0.10 -0.04 2.34 2.57 1xb1B1 GLU 333 H -0.32 0.50 0.00 -0.55 8.60 8.23 1xb1B1 GLU 333 HA -0.21 0.08 0.55 -0.75 4.29 3.96 1xb1B1 GLU 333 HB2 -0.63 0.01 0.10 -0.04 2.09 1.53 1xb1B1 GLU 333 HB3 -0.42 -0.03 -0.00 -0.04 1.99 1.49 1xb1B1 GLU 333 HG2 -0.56 0.04 0.06 -0.04 2.34 1.84 1xb1B1 GLU 333 HG3 -0.19 0.02 0.02 -0.04 2.34 2.15 1xb1B1 LYS 334 H -0.48 0.54 0.04 -0.55 8.42 7.97 1xb1B1 LYS 334 HA -0.56 0.13 0.81 -0.75 4.32 3.94 1xb1B1 LYS 334 HB2 -0.47 0.23 0.15 -0.04 1.87 1.74 1xb1B1 LYS 334 HB3 -0.73 -0.09 -0.00 -0.04 1.79 0.93 1xb1B1 LYS 334 HG2 -1.83 -0.04 -0.06 -0.04 1.46 -0.51 1xb1B1 LYS 334 HG3 -1.35 -0.05 -0.00 -0.04 1.46 0.02 1xb1B1 LYS 334 HD2 -1.85 -0.04 -0.01 -0.04 1.69 -0.26 1xb1B1 LYS 334 HD3 -0.98 0.09 0.01 -0.04 1.68 0.75 1xb1B1 LYS 334 HE2 -1.81 0.04 -0.08 -0.04 2.99 1.11 1xb1B1 LYS 334 HE3 -2.54 -0.08 -0.04 -0.04 2.99 0.29 1xb1B1 GLY 335 H -0.17 0.22 -0.03 -0.55 8.43 7.91 1xb1B1 GLY 335 HA2 -0.03 0.20 0.41 -0.51 4.01 4.07 1xb1B1 GLY 335 HA3 -0.04 0.09 0.54 -0.51 4.01 4.09 1xb1B1 HIS 336 H 0.12 0.16 0.16 -0.55 8.41 8.31 1xb1B1 HIS 336 HA 0.00 0.10 0.36 -0.75 4.63 4.34 1xb1B1 HIS 336 HB2 -0.02 0.01 0.21 -0.04 3.26 3.42 1xb1B1 HIS 336 HB3 -0.01 -0.01 0.12 -0.04 3.20 3.26 1xb1B1 HIS 336 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 1xb1B1 HIS 336 HE1 -0.02 0.11 -0.03 -0.04 7.75 7.76 1xb1B1 GLU 337 H 0.11 0.12 0.03 -0.55 8.60 8.31 1xb1B1 GLU 337 HA 0.06 0.07 0.33 -0.75 4.29 4.00 1xb1B1 GLU 337 HB2 0.04 -0.01 0.12 -0.04 2.09 2.21 1xb1B1 GLU 337 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 1xb1B1 GLU 337 HG2 0.02 0.01 -0.01 -0.04 2.34 2.31 1xb1B1 GLU 337 HG3 0.02 0.02 -0.14 -0.04 2.34 2.20 1xb1B1 TYR 338 H 0.11 0.15 -0.55 -0.55 8.29 7.45 1xb1B1 TYR 338 HA -0.04 0.00 0.30 -0.75 4.56 4.07 1xb1B1 TYR 338 HB2 -0.11 0.08 0.03 -0.04 3.06 3.02 1xb1B1 TYR 338 HB3 -0.11 0.20 -0.07 -0.04 2.98 2.95 1xb1B1 TYR 338 HD2 -0.08 0.02 -0.10 -0.04 7.15 6.95 1xb1B1 TYR 338 HE2 0.05 0.02 -0.10 -0.04 6.85 6.77 1xb1B1 ILE 339 H 0.08 0.45 0.01 -0.55 8.25 8.24 1xb1B1 ILE 339 HA -0.06 -0.01 0.39 -0.75 4.18 3.75 1xb1B1 ILE 339 HB -0.13 0.03 0.13 -0.04 1.89 1.88 1xb1B1 ILE 339 HG12 0.15 -0.05 0.00 -0.04 1.49 1.55 1xb1B1 ILE 339 HG13 0.11 0.13 0.01 -0.04 1.21 1.42 1xb1B1 ILE 339 HG23 -0.01 0.02 0.00 -0.04 0.93 0.90 1xb1B1 ILE 339 HD13 -0.03 -0.02 -0.12 -0.04 0.88 0.67 1xb1B1 ASN 340 H -0.07 0.60 -0.28 -0.55 8.53 8.23 1xb1B1 ASN 340 HA -0.03 -0.01 0.33 -0.75 4.76 4.30 1xb1B1 ASN 340 HB2 0.00 0.08 0.05 -0.04 2.88 2.97 1xb1B1 ASN 340 HB3 -0.00 0.26 -0.01 -0.04 2.79 2.99 1xb1B1 ASN 340 HD21 -0.11 0.01 -0.06 -0.04 7.03 6.83 1xb1B1 ASN 340 HD22 -0.07 0.15 -0.18 -0.04 7.74 7.60 1xb1B1 ASN 341 H -0.12 0.53 -0.20 -0.55 8.53 8.20 1xb1B1 ASN 341 HA -0.07 0.07 0.70 -0.75 4.76 4.71 1xb1B1 ASN 341 HB2 -0.17 0.15 0.19 -0.04 2.88 3.01 1xb1B1 ASN 341 HB3 -0.11 -0.07 0.03 -0.04 2.79 2.60 1xb1B1 ASN 341 HD21 -0.01 -0.11 -0.01 -0.04 7.03 6.86 1xb1B1 ASN 341 HD22 -0.03 0.43 0.12 -0.04 7.74 8.21 1xb1B1 ILE 342 H -0.24 0.42 -0.09 -0.55 8.25 7.79 1xb1B1 ILE 342 HA -0.23 -0.01 0.45 -0.75 4.18 3.64 1xb1B1 ILE 342 HB -0.22 0.21 0.08 -0.04 1.89 1.92 1xb1B1 ILE 342 HG12 -0.72 0.26 0.04 -0.04 1.49 1.02 1xb1B1 ILE 342 HG13 -0.43 -0.07 -0.03 -0.04 1.21 0.63 1xb1B1 ILE 342 HG23 -0.31 -0.02 -0.08 -0.04 0.93 0.48 1xb1B1 ILE 342 HD13 -0.34 -0.04 -0.03 -0.04 0.88 0.44 1xb1B1 HIS 343 H -0.02 0.22 -0.45 -0.55 8.41 7.61 1xb1B1 HIS 343 HA -0.12 0.17 0.67 -0.75 4.63 4.59 1xb1B1 HIS 343 HB2 -0.10 -0.04 0.03 -0.04 3.26 3.12 1xb1B1 HIS 343 HB3 -0.09 0.05 0.11 -0.04 3.20 3.22 1xb1B1 HIS 343 HD2 -0.11 0.17 0.03 -0.04 6.97 7.02 1xb1B1 HIS 343 HE1 -0.18 0.17 0.10 -0.04 7.75 7.79 1xb1B1 LEU 344 H -0.07 0.32 -0.59 -0.55 8.37 7.49 1xb1B1 LEU 344 HA -0.04 0.02 0.37 -0.75 4.35 3.95 1xb1B1 LEU 344 HB2 -0.03 0.06 -0.06 -0.04 1.64 1.57 1xb1B1 LEU 344 HB3 -0.03 -0.08 0.18 -0.04 1.64 1.67 1xb1B1 LEU 344 HG -0.07 0.07 -0.13 -0.04 1.64 1.47 1xb1B1 LEU 344 HD13 -0.04 -0.03 -0.01 -0.04 0.93 0.81 1xb1B1 LEU 344 HD23 -0.05 0.03 0.07 -0.04 0.89 0.89 1xb1B1 THR 345 H -0.01 0.67 -0.01 -0.55 8.28 8.38 1xb1B1 THR 345 HA -0.01 0.14 0.71 -0.75 4.39 4.47 1xb1B1 THR 345 HB -0.01 -0.32 0.10 -0.04 4.32 4.05 1xb1B1 THR 345 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1xb1B1 ARG 346 H 0.00 0.14 -0.02 -0.55 8.46 8.03 1xb1B1 ARG 346 HA 0.02 0.11 0.66 -0.75 4.34 4.38 1xb1B1 ARG 346 HB2 0.00 -0.02 -0.26 -0.04 1.90 1.58 1xb1B1 ARG 346 HB3 0.01 -0.02 0.16 -0.04 1.80 1.91 1xb1B1 ARG 346 HG2 0.01 0.08 0.07 -0.04 1.67 1.79 1xb1B1 ARG 346 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 1xb1B1 ARG 346 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.08 1xb1B1 ARG 346 HD3 0.03 0.17 -0.12 -0.04 3.22 3.27 1xb1B1 SER 347 H 0.04 0.10 -0.00 -0.55 8.46 8.05 1xb1B1 SER 347 HA 0.02 0.06 0.48 -0.75 4.49 4.30 1xb1B1 SER 347 HB2 0.05 -0.08 0.02 -0.04 3.95 3.90 1xb1B1 SER 347 HB3 0.01 -0.06 0.02 -0.04 3.93 3.85 1xb1B1 LEU 348 H 0.03 0.03 0.08 -0.55 8.37 7.96 1xb1B1 LEU 348 HA -0.01 0.10 0.36 -0.75 4.35 4.03 1xb1B1 LEU 348 HB2 0.01 -0.04 0.07 -0.04 1.64 1.63 1xb1B1 LEU 348 HB3 -0.02 0.09 0.09 -0.04 1.64 1.76 1xb1B1 LEU 348 HG -0.00 -0.00 0.05 -0.04 1.64 1.65 1xb1B1 LEU 348 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 1xb1B1 LEU 348 HD23 -0.02 0.01 0.06 -0.04 0.89 0.90 1xb1B1 GLU 349 H -0.06 0.11 0.13 -0.55 8.60 8.23 1xb1B1 GLU 349 HA -0.32 0.10 0.62 -0.75 4.29 3.93 1xb1B1 GLU 349 HB2 -0.09 0.01 0.11 -0.04 2.09 2.08 1xb1B1 GLU 349 HB3 -0.08 0.02 0.06 -0.04 1.99 1.95 1xb1B1 GLU 349 HG2 -0.17 -0.08 0.08 -0.04 2.34 2.13 1xb1B1 GLU 349 HG3 -0.11 0.01 0.04 -0.04 2.34 2.25 1xb1B1 GLY 350 H -0.39 0.13 0.14 -0.55 8.43 7.75 1xb1B1 GLY 350 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 1xb1B1 GLY 350 HA3 -0.04 0.05 0.35 -0.51 4.01 3.86 1xb1B1 ALA 351 H 0.04 0.20 -0.53 -0.55 8.40 7.57 1xb1B1 ALA 351 HA 0.05 0.17 0.86 -0.75 4.34 4.66 1xb1B1 ALA 351 HB3 0.05 0.04 -0.19 -0.04 1.41 1.26 1xb1B1 LEU 352 H 0.04 0.16 0.05 -0.55 8.37 8.07 1xb1B1 LEU 352 HA -0.02 0.11 0.44 -0.75 4.35 4.12 1xb1B1 LEU 352 HB2 0.01 -0.02 0.09 -0.04 1.64 1.68 1xb1B1 LEU 352 HB3 -0.01 -0.00 -0.19 -0.04 1.64 1.40 1xb1B1 LEU 352 HG -0.01 0.13 -0.07 -0.04 1.64 1.65 1xb1B1 LEU 352 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 1xb1B1 LEU 352 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 1xb1B1 VAL 353 H -0.12 0.23 0.08 -0.55 8.24 7.88 1xb1B1 VAL 353 HA -0.09 -0.03 0.47 -0.75 4.13 3.73 1xb1B1 VAL 353 HB -0.34 0.09 0.17 -0.04 2.12 1.99 1xb1B1 VAL 353 HG13 -0.24 -0.02 -0.08 -0.04 0.97 0.59 1xb1B1 VAL 353 HG23 -0.18 0.01 -0.02 -0.04 0.95 0.72 1xb1B1 GLN 354 H -0.06 0.11 0.22 -0.55 8.47 8.19 1xb1B1 GLN 354 HA -0.08 0.30 0.95 -0.75 4.36 4.78 1xb1B1 GLN 354 HB2 -0.02 -0.01 -0.02 -0.04 2.15 2.06 1xb1B1 GLN 354 HB3 -0.01 0.03 0.00 -0.04 2.02 1.99 1xb1B1 GLN 354 HG2 -0.02 0.05 -0.34 -0.04 2.40 2.05 1xb1B1 GLN 354 HG3 -0.03 0.07 -0.57 -0.04 2.39 1.82 1xb1B1 GLN 354 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1xb1B1 GLN 354 HE22 -0.00 0.09 -0.00 -0.04 7.69 7.73 1xb1B1 THR 355 H -0.05 -0.01 0.13 -0.55 8.28 7.81 1xb1B1 THR 355 HA -0.02 0.23 0.68 -0.75 4.39 4.52 1xb1B1 THR 355 HB -0.02 0.05 0.05 -0.04 4.32 4.36 1xb1B1 THR 355 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.17 1xb1B1 THR 356 H -0.07 -0.02 -0.28 -0.55 8.28 7.36 1xb1B1 THR 356 HA -0.02 0.27 0.64 -0.75 4.39 4.53 1xb1B1 THR 356 HB -0.02 -0.02 -0.18 -0.04 4.32 4.06 1xb1B1 THR 356 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10