============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 38 1.040 -9.346 32.485 82.936 -99.200 -91.000 TRP6 38 1.020 -11.066 33.149 84.402 -99.200 -91.000 HIS 44 0.900 -5.459 35.382 95.076 -99.200 -91.000 TYR 80 0.840 9.187 33.636 125.292 -99.200 -91.000 TRP 104 1.040 -11.310 27.809 152.993 -99.200 -91.000 TRP6 104 1.020 -10.894 28.820 150.911 -99.200 -91.000 TRP 114 1.040 -5.598 24.289 147.782 -99.200 -91.000 TRP6 114 1.020 -3.743 24.814 149.136 -99.200 -91.000 PHE 116 1.000 -12.229 22.763 155.174 -99.200 -91.000 HIS 118 0.900 -11.364 20.279 159.488 -99.200 -91.000 TYR 130 0.840 -1.268 13.892 151.301 -99.200 -91.000 TYR 138 0.840 1.181 14.515 158.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h6wA1 THR 246 HA 0.00 0.00 0.03 -0.75 4.39 3.67 1h6wA1 THR 246 HB 0.00 0.09 0.11 -0.04 4.32 4.48 1h6wA1 THR 246 HG23 0.00 -0.01 0.06 -0.04 1.22 1.22 1h6wA1 GLY 247 H 0.00 0.27 0.09 -0.55 8.43 8.25 1h6wA1 GLY 247 HA2 0.00 0.12 0.41 -0.51 4.01 4.04 1h6wA1 GLY 247 HA3 0.00 0.10 0.16 -0.51 4.01 3.77 1h6wA1 ALA 248 H 0.00 0.14 -0.29 -0.55 8.40 7.71 1h6wA1 ALA 248 HA 0.00 0.14 0.61 -0.75 4.34 4.35 1h6wA1 ALA 248 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1h6wA1 THR 249 H 0.00 0.70 0.05 -0.55 8.28 8.48 1h6wA1 THR 249 HA 0.00 0.12 0.80 -0.75 4.39 4.56 1h6wA1 THR 249 HB 0.00 -0.01 0.08 -0.04 4.32 4.34 1h6wA1 THR 249 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.14 1h6wA1 LEU 250 H 0.00 0.21 0.10 -0.55 8.37 8.14 1h6wA1 LEU 250 HA 0.00 0.10 0.45 -0.75 4.35 4.15 1h6wA1 LEU 250 HB2 0.00 -0.12 0.09 -0.04 1.64 1.57 1h6wA1 LEU 250 HB3 0.00 0.07 0.16 -0.04 1.64 1.83 1h6wA1 LEU 250 HG 0.00 -0.01 -0.00 -0.04 1.64 1.59 1h6wA1 LEU 250 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1h6wA1 LEU 250 HD23 0.00 0.01 -0.05 -0.04 0.89 0.82 1h6wA1 ASN 251 H 0.00 0.39 -0.10 -0.55 8.53 8.27 1h6wA1 ASN 251 HA 0.01 0.03 0.27 -0.75 4.76 4.31 1h6wA1 ASN 251 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1h6wA1 ASN 251 HB3 0.00 0.02 0.11 -0.04 2.79 2.89 1h6wA1 ASN 251 HD21 0.00 -0.04 -0.09 -0.04 7.03 6.86 1h6wA1 ASN 251 HD22 0.00 0.10 -0.25 -0.04 7.74 7.56 1h6wA1 GLY 252 H 0.00 -0.05 -0.94 -0.55 8.43 6.89 1h6wA1 GLY 252 HA2 0.00 0.00 0.40 -0.51 4.01 3.91 1h6wA1 GLY 252 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 1h6wA1 ARG 253 H 0.00 0.43 -0.34 -0.55 8.46 8.00 1h6wA1 ARG 253 HA 0.00 0.13 0.93 -0.75 4.34 4.65 1h6wA1 ARG 253 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 1h6wA1 ARG 253 HB3 0.00 0.02 0.09 -0.04 1.80 1.87 1h6wA1 ARG 253 HG2 0.00 0.06 0.18 -0.04 1.67 1.87 1h6wA1 ARG 253 HG3 0.00 -0.10 0.22 -0.04 1.67 1.76 1h6wA1 ARG 253 HD2 0.00 -0.04 0.02 -0.04 3.22 3.17 1h6wA1 ARG 253 HD3 0.00 -0.08 0.02 -0.04 3.22 3.12 1h6wA1 GLY 254 H 0.00 0.30 -0.03 -0.55 8.43 8.16 1h6wA1 GLY 254 HA2 0.01 0.12 0.55 -0.51 4.01 4.17 1h6wA1 GLY 254 HA3 0.00 -0.05 0.30 -0.51 4.01 3.76 1h6wA1 SER 255 H 0.01 0.55 0.17 -0.55 8.46 8.65 1h6wA1 SER 255 HA 0.01 0.16 0.26 -0.75 4.49 4.16 1h6wA1 SER 255 HB2 0.01 0.02 -0.22 -0.04 3.95 3.72 1h6wA1 SER 255 HB3 0.01 -0.05 -0.08 -0.04 3.93 3.77 1h6wA1 THR 256 H 0.00 0.58 0.28 -0.55 8.28 8.61 1h6wA1 THR 256 HA 0.00 0.21 0.61 -0.75 4.39 4.45 1h6wA1 THR 256 HB 0.00 -0.10 0.20 -0.04 4.32 4.38 1h6wA1 THR 256 HG23 0.00 0.09 -0.16 -0.04 1.22 1.11 1h6wA1 THR 257 H 0.00 0.17 0.13 -0.55 8.28 8.03 1h6wA1 THR 257 HA 0.00 0.16 0.51 -0.75 4.39 4.31 1h6wA1 THR 257 HB 0.00 0.03 0.12 -0.04 4.32 4.43 1h6wA1 THR 257 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 1h6wA1 SER 258 H 0.00 -0.02 -0.28 -0.55 8.46 7.62 1h6wA1 SER 258 HA 0.00 0.26 0.93 -0.75 4.49 4.92 1h6wA1 SER 258 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 1h6wA1 SER 258 HB3 0.00 0.01 -0.05 -0.04 3.93 3.85 1h6wA1 MET 259 H 0.00 0.09 -0.16 -0.55 8.47 7.85 1h6wA1 MET 259 HA 0.00 0.15 0.92 -0.75 4.52 4.84 1h6wA1 MET 259 HB2 0.00 -0.01 -0.21 -0.04 2.15 1.89 1h6wA1 MET 259 HB3 0.00 -0.03 -0.00 -0.04 2.03 1.95 1h6wA1 MET 259 HG2 0.00 0.38 -0.21 -0.04 2.63 2.76 1h6wA1 MET 259 HG3 0.00 -0.06 0.03 -0.04 2.56 2.49 1h6wA1 MET 259 HE3 0.00 0.00 -0.13 -0.04 2.10 1.94 1h6wA1 ARG 260 H 0.00 0.10 0.10 -0.55 8.46 8.11 1h6wA1 ARG 260 HA 0.01 0.05 0.46 -0.75 4.34 4.10 1h6wA1 ARG 260 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 1h6wA1 ARG 260 HB3 0.01 0.04 0.01 -0.04 1.80 1.81 1h6wA1 ARG 260 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 1h6wA1 ARG 260 HG3 0.00 -0.02 0.04 -0.04 1.67 1.65 1h6wA1 ARG 260 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1h6wA1 ARG 260 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 1h6wA1 GLY 261 H 0.01 0.22 0.25 -0.55 8.43 8.36 1h6wA1 GLY 261 HA2 0.01 0.08 0.45 -0.51 4.01 4.04 1h6wA1 GLY 261 HA3 0.01 0.17 0.12 -0.51 4.01 3.80 1h6wA1 VAL 262 H 0.01 0.54 0.28 -0.55 8.24 8.52 1h6wA1 VAL 262 HA 0.01 0.07 0.72 -0.75 4.13 4.18 1h6wA1 VAL 262 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1h6wA1 VAL 262 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 1h6wA1 VAL 262 HG23 0.01 0.04 -0.10 -0.04 0.95 0.86 1h6wA1 VAL 263 H 0.02 0.18 0.21 -0.55 8.24 8.09 1h6wA1 VAL 263 HA 0.01 0.31 0.99 -0.75 4.13 4.69 1h6wA1 VAL 263 HB 0.02 0.09 -0.05 -0.04 2.12 2.14 1h6wA1 VAL 263 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.61 1h6wA1 VAL 263 HG23 0.02 -0.04 -0.13 -0.04 0.95 0.76 1h6wA1 LYS 264 H 0.01 0.66 0.40 -0.55 8.42 8.94 1h6wA1 LYS 264 HA 0.02 0.11 0.89 -0.75 4.32 4.59 1h6wA1 LYS 264 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 1h6wA1 LYS 264 HB3 0.01 0.04 0.06 -0.04 1.79 1.85 1h6wA1 LYS 264 HG2 0.01 -0.01 0.07 -0.04 1.46 1.50 1h6wA1 LYS 264 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 1h6wA1 LYS 264 HD2 0.00 0.10 -0.00 -0.04 1.69 1.75 1h6wA1 LYS 264 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.59 1h6wA1 LYS 264 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1h6wA1 LYS 264 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1h6wA1 LEU 265 H 0.02 0.13 0.16 -0.55 8.37 8.14 1h6wA1 LEU 265 HA 0.02 0.29 0.78 -0.75 4.35 4.68 1h6wA1 LEU 265 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 1h6wA1 LEU 265 HB3 0.02 -0.05 -0.01 -0.04 1.64 1.56 1h6wA1 LEU 265 HG 0.05 0.02 -0.02 -0.04 1.64 1.65 1h6wA1 LEU 265 HD13 0.13 -0.02 0.01 -0.04 0.93 1.01 1h6wA1 LEU 265 HD23 0.06 0.01 -0.17 -0.04 0.89 0.76 1h6wA1 THR 266 H -0.01 0.57 0.31 -0.55 8.28 8.60 1h6wA1 THR 266 HA -0.02 0.13 0.77 -0.75 4.39 4.51 1h6wA1 THR 266 HB -0.01 -0.03 -0.12 -0.04 4.32 4.12 1h6wA1 THR 266 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.02 1h6wA1 THR 267 H -0.05 0.22 0.10 -0.55 8.28 8.01 1h6wA1 THR 267 HA -0.12 0.11 0.88 -0.75 4.39 4.51 1h6wA1 THR 267 HB -0.14 0.14 0.12 -0.04 4.32 4.40 1h6wA1 THR 267 HG23 -0.15 -0.01 -0.13 -0.04 1.22 0.89 1h6wA1 THR 268 H -0.04 0.10 -0.10 -0.55 8.28 7.69 1h6wA1 THR 268 HA -0.04 0.16 0.99 -0.75 4.39 4.74 1h6wA1 THR 268 HB -0.03 -0.00 0.12 -0.04 4.32 4.37 1h6wA1 THR 268 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.07 1h6wA1 ALA 269 H -0.03 0.14 0.01 -0.55 8.40 7.97 1h6wA1 ALA 269 HA -0.02 0.01 0.30 -0.75 4.34 3.88 1h6wA1 ALA 269 HB3 -0.02 0.02 -0.02 -0.04 1.41 1.36 1h6wA1 GLY 270 H -0.01 0.12 0.13 -0.55 8.43 8.12 1h6wA1 GLY 270 HA2 -0.01 -0.01 0.32 -0.51 4.01 3.80 1h6wA1 GLY 270 HA3 -0.01 0.16 0.67 -0.51 4.01 4.33 1h6wA1 SER 271 H -0.01 0.42 -0.12 -0.55 8.46 8.20 1h6wA1 SER 271 HA -0.01 0.13 0.87 -0.75 4.49 4.73 1h6wA1 SER 271 HB2 -0.02 0.00 0.01 -0.04 3.95 3.90 1h6wA1 SER 271 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 1h6wA1 GLN 272 H -0.01 0.11 0.05 -0.55 8.47 8.08 1h6wA1 GLN 272 HA -0.00 0.13 0.43 -0.75 4.36 4.16 1h6wA1 GLN 272 HB2 -0.00 -0.12 -0.10 -0.04 2.15 1.88 1h6wA1 GLN 272 HB3 -0.00 0.09 -0.19 -0.04 2.02 1.87 1h6wA1 GLN 272 HG2 -0.00 0.15 -0.13 -0.04 2.40 2.37 1h6wA1 GLN 272 HG3 -0.00 -0.04 -0.08 -0.04 2.39 2.22 1h6wA1 GLN 272 HE21 -0.00 0.02 -0.14 -0.04 6.97 6.81 1h6wA1 GLN 272 HE22 -0.00 0.04 -0.10 -0.04 7.69 7.59 1h6wA1 SER 273 H -0.00 0.26 0.05 -0.55 8.46 8.22 1h6wA1 SER 273 HA -0.01 0.11 0.81 -0.75 4.49 4.65 1h6wA1 SER 273 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 1h6wA1 SER 273 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.93 1h6wA1 GLY 274 H -0.00 0.21 0.09 -0.55 8.43 8.17 1h6wA1 GLY 274 HA2 -0.00 0.05 0.30 -0.51 4.01 3.84 1h6wA1 GLY 274 HA3 -0.00 0.08 0.28 -0.51 4.01 3.86 1h6wA1 GLY 275 H -0.00 0.09 -0.37 -0.55 8.43 7.60 1h6wA1 GLY 275 HA2 -0.00 -0.01 0.17 -0.51 4.01 3.66 1h6wA1 GLY 275 HA3 -0.00 0.09 0.33 -0.51 4.01 3.91 1h6wA1 ASP 276 H -0.00 0.31 -0.55 -0.55 8.40 7.61 1h6wA1 ASP 276 HA 0.00 0.11 0.64 -0.75 4.63 4.63 1h6wA1 ASP 276 HB2 0.00 0.14 -0.01 -0.04 2.71 2.81 1h6wA1 ASP 276 HB3 0.00 -0.04 0.05 -0.04 2.70 2.67 1h6wA1 ALA 277 H 0.00 0.24 0.18 -0.55 8.40 8.28 1h6wA1 ALA 277 HA 0.00 0.04 0.41 -0.75 4.34 4.04 1h6wA1 ALA 277 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1h6wA1 SER 278 H 0.00 0.02 -0.38 -0.55 8.46 7.56 1h6wA1 SER 278 HA 0.01 0.26 0.65 -0.75 4.49 4.65 1h6wA1 SER 278 HB2 0.01 -0.08 0.16 -0.04 3.95 4.00 1h6wA1 SER 278 HB3 0.01 0.08 0.31 -0.04 3.93 4.29 1h6wA1 SER 279 H 0.00 0.44 -0.38 -0.55 8.46 7.98 1h6wA1 SER 279 HA 0.01 0.26 0.95 -0.75 4.49 4.95 1h6wA1 SER 279 HB2 0.00 0.03 0.06 -0.04 3.95 4.00 1h6wA1 SER 279 HB3 -0.00 -0.01 -0.06 -0.04 3.93 3.81 1h6wA1 ALA 280 H 0.01 0.61 0.29 -0.55 8.40 8.77 1h6wA1 ALA 280 HA 0.01 0.17 0.83 -0.75 4.34 4.60 1h6wA1 ALA 280 HB3 0.02 0.01 -0.06 -0.04 1.41 1.34 1h6wA1 LEU 281 H 0.01 0.14 0.11 -0.55 8.37 8.08 1h6wA1 LEU 281 HA -0.01 0.09 0.50 -0.75 4.35 4.16 1h6wA1 LEU 281 HB2 0.01 0.01 0.12 -0.04 1.64 1.74 1h6wA1 LEU 281 HB3 -0.01 0.06 0.02 -0.04 1.64 1.66 1h6wA1 LEU 281 HG 0.00 -0.01 0.05 -0.04 1.64 1.65 1h6wA1 LEU 281 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1h6wA1 LEU 281 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.68 1h6wA1 ALA 282 H -0.05 0.57 0.36 -0.55 8.40 8.74 1h6wA1 ALA 282 HA 0.06 0.11 0.54 -0.75 4.34 4.30 1h6wA1 ALA 282 HB3 -0.15 -0.02 0.00 -0.04 1.41 1.20 1h6wA1 TRP 283 H 0.35 0.15 0.16 -0.55 7.97 8.08 1h6wA1 TRP 283 HA 0.00 0.11 0.39 -0.75 4.62 4.38 1h6wA1 TRP 283 HB2 -0.00 0.05 0.09 -0.04 3.23 3.32 1h6wA1 TRP 283 HB3 0.00 0.02 0.15 -0.04 3.23 3.36 1h6wA1 TRP 283 HD1 0.00 -0.01 0.10 -0.04 7.22 7.27 1h6wA1 TRP 283 HE1 0.00 0.02 0.01 -0.04 10.20 10.18 1h6wA1 TRP 283 HE3 -0.00 0.02 -0.19 -0.04 7.59 7.38 1h6wA1 TRP 283 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 1h6wA1 TRP 283 HZ3 0.00 0.02 -0.05 -0.04 7.13 7.06 1h6wA1 TRP 283 HH2 0.00 0.01 -0.02 -0.04 7.19 7.15 1h6wA1 ASN 284 H -1.15 -0.05 -0.39 -0.55 8.53 6.40 1h6wA1 ASN 284 HA -0.48 0.30 0.89 -0.75 4.76 4.72 1h6wA1 ASN 284 HB2 -0.74 0.04 0.17 -0.04 2.88 2.31 1h6wA1 ASN 284 HB3 -2.57 -0.00 -0.02 -0.04 2.79 0.16 1h6wA1 ASN 284 HD21 -0.31 -0.02 -0.02 -0.04 7.03 6.63 1h6wA1 ASN 284 HD22 -0.48 0.04 0.01 -0.04 7.74 7.26 1h6wA1 ALA 285 H -0.21 0.50 -0.31 -0.55 8.40 7.84 1h6wA1 ALA 285 HA -0.15 0.15 0.72 -0.75 4.34 4.31 1h6wA1 ALA 285 HB3 -0.07 -0.03 0.02 -0.04 1.41 1.30 1h6wA1 ASP 286 H -0.07 0.28 0.19 -0.55 8.40 8.25 1h6wA1 ASP 286 HA -0.05 0.16 0.38 -0.75 4.63 4.36 1h6wA1 ASP 286 HB2 -0.04 0.01 0.22 -0.04 2.71 2.86 1h6wA1 ASP 286 HB3 -0.06 0.08 0.23 -0.04 2.70 2.91 1h6wA1 VAL 287 H -0.02 0.53 -0.34 -0.55 8.24 7.86 1h6wA1 VAL 287 HA -0.02 0.09 0.65 -0.75 4.13 4.10 1h6wA1 VAL 287 HB 0.01 0.06 0.01 -0.04 2.12 2.15 1h6wA1 VAL 287 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.74 1h6wA1 VAL 287 HG23 0.04 0.03 -0.22 -0.04 0.95 0.76 1h6wA1 ILE 288 H -0.02 0.13 0.16 -0.55 8.25 7.97 1h6wA1 ILE 288 HA -0.15 0.10 0.75 -0.75 4.18 4.12 1h6wA1 ILE 288 HB -0.04 -0.03 0.13 -0.04 1.89 1.92 1h6wA1 ILE 288 HG12 -0.05 0.01 -0.05 -0.04 1.49 1.37 1h6wA1 ILE 288 HG13 -0.05 -0.01 -0.04 -0.04 1.21 1.08 1h6wA1 ILE 288 HG23 -0.09 0.00 -0.10 -0.04 0.93 0.70 1h6wA1 ILE 288 HD13 -0.09 0.04 -0.17 -0.04 0.88 0.62 1h6wA1 HIS 289 H -0.50 0.12 0.11 -0.55 8.41 7.59 1h6wA1 HIS 289 HA 0.01 0.24 0.82 -0.75 4.63 4.95 1h6wA1 HIS 289 HB2 0.02 -0.11 0.17 -0.04 3.26 3.29 1h6wA1 HIS 289 HB3 0.01 0.12 -0.06 -0.04 3.20 3.23 1h6wA1 HIS 289 HD2 0.01 0.13 -0.01 -0.04 6.97 7.06 1h6wA1 HIS 289 HE1 0.01 0.23 -0.12 -0.04 7.75 7.83 1h6wA1 GLN 290 H 0.20 0.18 0.14 -0.55 8.47 8.44 1h6wA1 GLN 290 HA 0.07 0.18 0.51 -0.75 4.36 4.36 1h6wA1 GLN 290 HB2 0.07 0.00 0.10 -0.04 2.15 2.28 1h6wA1 GLN 290 HB3 0.05 0.04 0.16 -0.04 2.02 2.22 1h6wA1 GLN 290 HG2 0.04 0.04 -0.01 -0.04 2.40 2.42 1h6wA1 GLN 290 HG3 0.06 -0.04 -0.06 -0.04 2.39 2.30 1h6wA1 GLN 290 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1h6wA1 GLN 290 HE22 0.03 0.01 -0.00 -0.04 7.69 7.69 1h6wA1 ARG 291 H 0.79 0.02 -0.30 -0.55 8.46 8.42 1h6wA1 ARG 291 HA 0.09 0.24 0.78 -0.75 4.34 4.70 1h6wA1 ARG 291 HB2 0.09 0.06 -0.00 -0.04 1.90 2.00 1h6wA1 ARG 291 HB3 0.05 0.04 0.09 -0.04 1.80 1.94 1h6wA1 ARG 291 HG2 0.01 0.05 -0.12 -0.04 1.67 1.57 1h6wA1 ARG 291 HG3 -0.05 -0.16 -0.03 -0.04 1.67 1.39 1h6wA1 ARG 291 HD2 -0.06 0.03 -0.01 -0.04 3.22 3.14 1h6wA1 ARG 291 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.06 1h6wA1 GLY 292 H 0.07 0.02 -0.12 -0.55 8.43 7.85 1h6wA1 GLY 292 HA2 -0.00 -0.01 0.28 -0.51 4.01 3.77 1h6wA1 GLY 292 HA3 0.04 0.19 0.41 -0.51 4.01 4.15 1h6wA1 GLY 293 H 0.00 0.14 0.16 -0.55 8.43 8.18 1h6wA1 GLY 293 HA2 0.01 0.03 0.34 -0.51 4.01 3.87 1h6wA1 GLY 293 HA3 0.03 0.13 0.39 -0.51 4.01 4.06 1h6wA1 GLN 294 H -0.06 -0.04 -0.19 -0.55 8.47 7.64 1h6wA1 GLN 294 HA -0.03 0.27 0.93 -0.75 4.36 4.77 1h6wA1 GLN 294 HB2 -0.15 -0.06 -0.06 -0.04 2.15 1.84 1h6wA1 GLN 294 HB3 -0.10 0.03 0.06 -0.04 2.02 1.97 1h6wA1 GLN 294 HG2 -0.07 0.09 -0.10 -0.04 2.40 2.27 1h6wA1 GLN 294 HG3 -0.25 0.06 -0.26 -0.04 2.39 1.90 1h6wA1 GLN 294 HE21 -0.09 0.35 0.18 -0.04 6.97 7.37 1h6wA1 GLN 294 HE22 -0.05 0.01 0.03 -0.04 7.69 7.64 1h6wA1 THR 295 H -0.04 0.27 0.15 -0.55 8.28 8.11 1h6wA1 THR 295 HA -0.03 0.18 0.95 -0.75 4.39 4.74 1h6wA1 THR 295 HB -0.02 -0.01 0.08 -0.04 4.32 4.32 1h6wA1 THR 295 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 1h6wA1 ILE 296 H -0.02 0.23 0.11 -0.55 8.25 8.01 1h6wA1 ILE 296 HA -0.03 0.13 0.76 -0.75 4.18 4.29 1h6wA1 ILE 296 HB -0.02 0.01 0.14 -0.04 1.89 1.98 1h6wA1 ILE 296 HG12 -0.03 0.04 -0.02 -0.04 1.49 1.43 1h6wA1 ILE 296 HG13 -0.04 -0.07 -0.20 -0.04 1.21 0.86 1h6wA1 ILE 296 HG23 -0.02 0.00 -0.21 -0.04 0.93 0.66 1h6wA1 ILE 296 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 1h6wA1 ASN 297 H -0.02 0.19 -0.02 -0.55 8.53 8.14 1h6wA1 ASN 297 HA -0.01 0.12 0.44 -0.75 4.76 4.55 1h6wA1 ASN 297 HB2 -0.02 0.00 0.04 -0.04 2.88 2.86 1h6wA1 ASN 297 HB3 -0.01 0.00 0.20 -0.04 2.79 2.94 1h6wA1 ASN 297 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1h6wA1 ASN 297 HD22 -0.01 -0.00 0.06 -0.04 7.74 7.75 1h6wA1 GLY 298 H -0.01 0.65 0.08 -0.55 8.43 8.60 1h6wA1 GLY 298 HA2 -0.01 0.00 0.29 -0.51 4.01 3.78 1h6wA1 GLY 298 HA3 -0.01 0.06 0.53 -0.51 4.01 4.09 1h6wA1 THR 299 H -0.01 0.09 0.13 -0.55 8.28 7.94 1h6wA1 THR 299 HA -0.01 0.13 0.49 -0.75 4.39 4.25 1h6wA1 THR 299 HB -0.01 0.03 0.05 -0.04 4.32 4.35 1h6wA1 THR 299 HG23 -0.01 0.00 0.03 -0.04 1.22 1.21 1h6wA1 LEU 300 H -0.01 0.27 0.20 -0.55 8.37 8.29 1h6wA1 LEU 300 HA -0.01 0.10 0.54 -0.75 4.35 4.23 1h6wA1 LEU 300 HB2 -0.01 0.08 -0.02 -0.04 1.64 1.65 1h6wA1 LEU 300 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.63 1h6wA1 LEU 300 HG -0.01 -0.03 -0.36 -0.04 1.64 1.20 1h6wA1 LEU 300 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.90 1h6wA1 LEU 300 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1h6wA1 ARG 301 H -0.01 0.23 0.12 -0.55 8.46 8.25 1h6wA1 ARG 301 HA -0.00 0.20 0.92 -0.75 4.34 4.70 1h6wA1 ARG 301 HB2 -0.00 -0.00 -0.03 -0.04 1.90 1.83 1h6wA1 ARG 301 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.79 1h6wA1 ARG 301 HG2 -0.00 0.02 -0.32 -0.04 1.67 1.32 1h6wA1 ARG 301 HG3 -0.00 0.03 -0.02 -0.04 1.67 1.64 1h6wA1 ARG 301 HD2 -0.00 -0.00 -0.05 -0.04 3.22 3.12 1h6wA1 ARG 301 HD3 -0.00 -0.02 -0.09 -0.04 3.22 3.06 1h6wA1 ILE 302 H -0.00 0.30 0.12 -0.55 8.25 8.11 1h6wA1 ILE 302 HA -0.00 0.12 0.84 -0.75 4.18 4.38 1h6wA1 ILE 302 HB -0.00 0.03 0.08 -0.04 1.89 1.96 1h6wA1 ILE 302 HG12 -0.00 0.04 -0.11 -0.04 1.49 1.38 1h6wA1 ILE 302 HG13 -0.00 -0.13 -0.60 -0.04 1.21 0.43 1h6wA1 ILE 302 HG23 -0.00 -0.03 -0.04 -0.04 0.93 0.82 1h6wA1 ILE 302 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.77 1h6wA1 ASN 303 H -0.00 0.15 0.11 -0.55 8.53 8.24 1h6wA1 ASN 303 HA 0.00 0.17 0.55 -0.75 4.76 4.73 1h6wA1 ASN 303 HB2 -0.00 -0.00 0.08 -0.04 2.88 2.92 1h6wA1 ASN 303 HB3 0.00 0.02 0.12 -0.04 2.79 2.89 1h6wA1 ASN 303 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1h6wA1 ASN 303 HD22 -0.00 0.01 0.00 -0.04 7.74 7.71 1h6wA1 ASN 304 H 0.00 0.15 -0.18 -0.55 8.53 7.95 1h6wA1 ASN 304 HA 0.00 0.16 0.61 -0.75 4.76 4.78 1h6wA1 ASN 304 HB2 0.00 0.01 -0.19 -0.04 2.88 2.66 1h6wA1 ASN 304 HB3 0.00 0.05 -0.03 -0.04 2.79 2.77 1h6wA1 ASN 304 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 1h6wA1 ASN 304 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1h6wA1 THR 305 H 0.00 0.10 0.09 -0.55 8.28 7.92 1h6wA1 THR 305 HA 0.00 0.00 0.20 -0.75 4.39 3.85 1h6wA1 THR 305 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 1h6wA1 THR 305 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 1h6wA1 LEU 306 H 0.00 0.13 0.15 -0.55 8.37 8.10 1h6wA1 LEU 306 HA 0.00 0.14 0.80 -0.75 4.35 4.54 1h6wA1 LEU 306 HB2 0.00 0.04 0.07 -0.04 1.64 1.72 1h6wA1 LEU 306 HB3 0.00 -0.04 0.13 -0.04 1.64 1.70 1h6wA1 LEU 306 HG 0.00 -0.04 -0.50 -0.04 1.64 1.06 1h6wA1 LEU 306 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 1h6wA1 LEU 306 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1h6wA1 THR 307 H 0.00 0.24 0.09 -0.55 8.28 8.06 1h6wA1 THR 307 HA 0.00 0.17 0.86 -0.75 4.39 4.67 1h6wA1 THR 307 HB 0.00 -0.00 0.09 -0.04 4.32 4.37 1h6wA1 THR 307 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.99 1h6wA1 ILE 308 H 0.01 0.25 0.03 -0.55 8.25 7.98 1h6wA1 ILE 308 HA 0.00 0.16 0.85 -0.75 4.18 4.44 1h6wA1 ILE 308 HB 0.01 -0.04 0.10 -0.04 1.89 1.91 1h6wA1 ILE 308 HG12 0.00 0.06 -0.03 -0.04 1.49 1.48 1h6wA1 ILE 308 HG13 0.00 -0.08 -0.29 -0.04 1.21 0.79 1h6wA1 ILE 308 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 1h6wA1 ILE 308 HD13 0.00 0.06 -0.10 -0.04 0.88 0.80 1h6wA1 ALA 309 H 0.01 0.21 0.06 -0.55 8.40 8.12 1h6wA1 ALA 309 HA 0.00 0.10 0.40 -0.75 4.34 4.09 1h6wA1 ALA 309 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1h6wA1 SER 310 H 0.01 0.28 -0.04 -0.55 8.46 8.16 1h6wA1 SER 310 HA 0.01 0.09 0.53 -0.75 4.49 4.36 1h6wA1 SER 310 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 1h6wA1 SER 310 HB3 0.01 0.07 -0.26 -0.04 3.93 3.71 1h6wA1 GLY 311 H 0.01 0.16 0.12 -0.55 8.43 8.17 1h6wA1 GLY 311 HA2 0.01 0.02 0.32 -0.51 4.01 3.84 1h6wA1 GLY 311 HA3 0.01 0.12 0.32 -0.51 4.01 3.95 1h6wA1 GLY 312 H 0.01 0.01 -0.36 -0.55 8.43 7.55 1h6wA1 GLY 312 HA2 0.01 0.01 0.23 -0.51 4.01 3.75 1h6wA1 GLY 312 HA3 0.01 0.03 0.22 -0.51 4.01 3.75 1h6wA1 ALA 313 H 0.01 0.23 0.19 -0.55 8.40 8.28 1h6wA1 ALA 313 HA 0.00 0.15 0.70 -0.75 4.34 4.45 1h6wA1 ALA 313 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 1h6wA1 ASN 314 H 0.00 0.26 0.09 -0.55 8.53 8.34 1h6wA1 ASN 314 HA 0.00 0.14 0.88 -0.75 4.76 5.02 1h6wA1 ASN 314 HB2 0.00 0.00 0.17 -0.04 2.88 3.02 1h6wA1 ASN 314 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 1h6wA1 ASN 314 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 1h6wA1 ASN 314 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 1h6wA1 ILE 315 H 0.00 0.23 0.06 -0.55 8.25 7.99 1h6wA1 ILE 315 HA -0.00 0.16 0.79 -0.75 4.18 4.38 1h6wA1 ILE 315 HB 0.00 -0.00 0.04 -0.04 1.89 1.88 1h6wA1 ILE 315 HG12 0.00 0.07 -0.20 -0.04 1.49 1.32 1h6wA1 ILE 315 HG13 0.00 -0.14 -0.46 -0.04 1.21 0.57 1h6wA1 ILE 315 HG23 -0.00 0.02 -0.33 -0.04 0.93 0.58 1h6wA1 ILE 315 HD13 0.00 0.01 -0.11 -0.04 0.88 0.74 1h6wA1 THR 316 H -0.00 0.21 0.16 -0.55 8.28 8.10 1h6wA1 THR 316 HA -0.00 0.08 0.78 -0.75 4.39 4.50 1h6wA1 THR 316 HB -0.00 0.01 0.16 -0.04 4.32 4.45 1h6wA1 THR 316 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.12 1h6wA1 GLY 317 H -0.00 0.12 0.10 -0.55 8.43 8.11 1h6wA1 GLY 317 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.81 1h6wA1 GLY 317 HA3 -0.00 0.22 0.83 -0.51 4.01 4.55 1h6wA1 THR 318 H -0.00 0.12 0.11 -0.55 8.28 7.96 1h6wA1 THR 318 HA -0.00 0.12 0.66 -0.75 4.39 4.41 1h6wA1 THR 318 HB -0.00 -0.02 0.08 -0.04 4.32 4.34 1h6wA1 THR 318 HG23 -0.00 -0.00 -0.23 -0.04 1.22 0.94 1h6wA1 VAL 319 H -0.00 0.17 0.13 -0.55 8.24 7.99 1h6wA1 VAL 319 HA -0.00 0.15 0.79 -0.75 4.13 4.31 1h6wA1 VAL 319 HB -0.00 -0.03 0.11 -0.04 2.12 2.17 1h6wA1 VAL 319 HG13 0.00 -0.00 -0.19 -0.04 0.97 0.74 1h6wA1 VAL 319 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 1h6wA1 ASN 320 H -0.00 0.24 0.09 -0.55 8.53 8.31 1h6wA1 ASN 320 HA -0.00 0.13 0.79 -0.75 4.76 4.93 1h6wA1 ASN 320 HB2 -0.00 0.00 0.11 -0.04 2.88 2.95 1h6wA1 ASN 320 HB3 -0.00 0.02 -0.03 -0.04 2.79 2.74 1h6wA1 ASN 320 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.90 1h6wA1 ASN 320 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.66 1h6wA1 MET 321 H -0.00 0.29 0.10 -0.55 8.47 8.31 1h6wA1 MET 321 HA 0.01 0.16 0.76 -0.75 4.52 4.69 1h6wA1 MET 321 HB2 0.02 -0.00 0.12 -0.04 2.15 2.25 1h6wA1 MET 321 HB3 0.01 0.04 -0.22 -0.04 2.03 1.82 1h6wA1 MET 321 HG2 -0.00 -0.04 -0.13 -0.04 2.63 2.42 1h6wA1 MET 321 HG3 0.00 -0.02 -0.47 -0.04 2.56 2.03 1h6wA1 MET 321 HE3 -0.00 -0.01 -0.15 -0.04 2.10 1.90 1h6wA1 THR 322 H 0.02 0.15 0.15 -0.55 8.28 8.05 1h6wA1 THR 322 HA 0.01 0.12 0.60 -0.75 4.39 4.36 1h6wA1 THR 322 HB 0.03 -0.01 0.07 -0.04 4.32 4.37 1h6wA1 THR 322 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1h6wA1 GLY 323 H 0.03 0.20 0.03 -0.55 8.43 8.14 1h6wA1 GLY 323 HA2 0.01 0.17 0.63 -0.51 4.01 4.32 1h6wA1 GLY 323 HA3 0.10 0.03 0.18 -0.51 4.01 3.81 1h6wA1 GLY 324 H -0.13 0.27 0.10 -0.55 8.43 8.12 1h6wA1 GLY 324 HA2 0.06 0.13 0.78 -0.51 4.01 4.47 1h6wA1 GLY 324 HA3 -0.04 0.05 0.26 -0.51 4.01 3.77 1h6wA1 TYR 325 H 0.17 0.26 0.13 -0.55 8.29 8.30 1h6wA1 TYR 325 HA 0.00 0.32 0.71 -0.75 4.56 4.84 1h6wA1 TYR 325 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.97 1h6wA1 TYR 325 HB3 0.00 -0.11 -0.24 -0.04 2.98 2.59 1h6wA1 TYR 325 HD2 0.00 -0.03 -0.57 -0.04 7.15 6.51 1h6wA1 TYR 325 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 1h6wA1 ILE 326 H 0.06 0.77 0.17 -0.55 8.25 8.70 1h6wA1 ILE 326 HA 0.05 0.13 0.84 -0.75 4.18 4.44 1h6wA1 ILE 326 HB 0.02 0.06 0.13 -0.04 1.89 2.05 1h6wA1 ILE 326 HG12 0.02 0.04 -0.03 -0.04 1.49 1.48 1h6wA1 ILE 326 HG13 0.01 -0.07 -0.29 -0.04 1.21 0.81 1h6wA1 ILE 326 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 1h6wA1 ILE 326 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1h6wA1 GLN 327 H 0.04 0.19 0.07 -0.55 8.47 8.23 1h6wA1 GLN 327 HA 0.03 0.05 0.30 -0.75 4.36 3.98 1h6wA1 GLN 327 HB2 0.03 0.13 -0.12 -0.04 2.15 2.15 1h6wA1 GLN 327 HB3 0.02 0.03 0.22 -0.04 2.02 2.26 1h6wA1 GLN 327 HG2 0.02 0.02 0.06 -0.04 2.40 2.45 1h6wA1 GLN 327 HG3 0.02 -0.06 -0.04 -0.04 2.39 2.28 1h6wA1 GLN 327 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1h6wA1 GLN 327 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 1h6wA1 GLY 328 H 0.08 0.03 -0.40 -0.55 8.43 7.59 1h6wA1 GLY 328 HA2 0.03 -0.02 0.19 -0.51 4.01 3.70 1h6wA1 GLY 328 HA3 0.04 0.12 0.36 -0.51 4.01 4.02 1h6wA1 LYS 329 H 0.12 0.46 -0.56 -0.55 8.42 7.89 1h6wA1 LYS 329 HA 0.14 0.15 0.90 -0.75 4.32 4.75 1h6wA1 LYS 329 HB2 0.04 0.05 0.07 -0.04 1.87 1.99 1h6wA1 LYS 329 HB3 0.03 0.01 0.00 -0.04 1.79 1.79 1h6wA1 LYS 329 HG2 0.05 0.15 -0.10 -0.04 1.46 1.51 1h6wA1 LYS 329 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 1h6wA1 LYS 329 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1h6wA1 LYS 329 HD3 0.07 0.08 -0.19 -0.04 1.68 1.60 1h6wA1 LYS 329 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1h6wA1 LYS 329 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 1h6wA1 ARG 330 H 0.02 0.14 0.14 -0.55 8.46 8.21 1h6wA1 ARG 330 HA -0.81 0.10 0.41 -0.75 4.34 3.29 1h6wA1 ARG 330 HB2 -0.13 -0.01 0.12 -0.04 1.90 1.84 1h6wA1 ARG 330 HB3 -0.11 -0.02 0.10 -0.04 1.80 1.73 1h6wA1 ARG 330 HG2 -0.25 0.20 -0.10 -0.04 1.67 1.48 1h6wA1 ARG 330 HG3 -0.64 -0.02 0.10 -0.04 1.67 1.06 1h6wA1 ARG 330 HD2 -0.10 -0.00 0.01 -0.04 3.22 3.09 1h6wA1 ARG 330 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.13 1h6wA1 VAL 331 H -0.33 0.60 0.31 -0.55 8.24 8.27 1h6wA1 VAL 331 HA -0.08 0.04 0.60 -0.75 4.13 3.93 1h6wA1 VAL 331 HB -0.12 -0.03 0.06 -0.04 2.12 1.99 1h6wA1 VAL 331 HG13 -0.05 0.00 -0.19 -0.04 0.97 0.69 1h6wA1 VAL 331 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.63 1h6wA1 VAL 332 H -0.04 0.11 0.16 -0.55 8.24 7.92 1h6wA1 VAL 332 HA -0.05 0.10 0.58 -0.75 4.13 4.01 1h6wA1 VAL 332 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 1h6wA1 VAL 332 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 1h6wA1 VAL 332 HG23 -0.02 0.03 -0.00 -0.04 0.95 0.91 1h6wA1 THR 333 H -0.03 0.16 0.20 -0.55 8.28 8.06 1h6wA1 THR 333 HA -0.02 0.26 0.93 -0.75 4.39 4.81 1h6wA1 THR 333 HB -0.02 -0.10 0.15 -0.04 4.32 4.30 1h6wA1 THR 333 HG23 -0.03 0.06 -0.15 -0.04 1.22 1.05 1h6wA1 GLN 334 H -0.02 0.21 0.17 -0.55 8.47 8.29 1h6wA1 GLN 334 HA -0.01 0.11 0.31 -0.75 4.36 4.01 1h6wA1 GLN 334 HB2 -0.01 0.05 0.16 -0.04 2.15 2.30 1h6wA1 GLN 334 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 1h6wA1 GLN 334 HG2 -0.01 0.00 0.10 -0.04 2.40 2.45 1h6wA1 GLN 334 HG3 -0.01 0.05 0.04 -0.04 2.39 2.42 1h6wA1 GLN 334 HE21 -0.03 0.02 -0.01 -0.04 6.97 6.91 1h6wA1 GLN 334 HE22 -0.02 0.03 0.02 -0.04 7.69 7.67 1h6wA1 ASN 335 H -0.02 0.10 -0.15 -0.55 8.53 7.92 1h6wA1 ASN 335 HA -0.02 0.09 0.41 -0.75 4.76 4.49 1h6wA1 ASN 335 HB2 -0.01 0.06 0.09 -0.04 2.88 2.98 1h6wA1 ASN 335 HB3 -0.01 0.01 0.10 -0.04 2.79 2.85 1h6wA1 ASN 335 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.91 1h6wA1 ASN 335 HD22 -0.01 0.03 -0.13 -0.04 7.74 7.59 1h6wA1 GLU 336 H -0.01 0.49 -0.50 -0.55 8.60 8.03 1h6wA1 GLU 336 HA -0.01 0.14 0.67 -0.75 4.29 4.33 1h6wA1 GLU 336 HB2 -0.01 0.18 0.10 -0.04 2.09 2.32 1h6wA1 GLU 336 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.02 1h6wA1 GLU 336 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1h6wA1 GLU 336 HG3 -0.02 -0.10 -0.02 -0.04 2.34 2.15 1h6wA1 ILE 337 H -0.01 0.50 -0.11 -0.55 8.25 8.08 1h6wA1 ILE 337 HA 0.00 0.04 0.28 -0.75 4.18 3.74 1h6wA1 ILE 337 HB -0.02 0.08 0.18 -0.04 1.89 2.09 1h6wA1 ILE 337 HG12 0.00 -0.00 0.01 -0.04 1.49 1.46 1h6wA1 ILE 337 HG13 -0.01 -0.02 0.07 -0.04 1.21 1.20 1h6wA1 ILE 337 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 1h6wA1 ILE 337 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.86 1h6wA1 ASP 338 H -0.02 0.14 -0.22 -0.55 8.40 7.76 1h6wA1 ASP 338 HA -0.04 0.17 0.08 -0.75 4.63 4.10 1h6wA1 ASP 338 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.67 1h6wA1 ASP 338 HB3 -0.02 0.06 -0.07 -0.04 2.70 2.63 1h6wA1 ARG 339 H -0.01 0.12 -0.40 -0.55 8.46 7.62 1h6wA1 ARG 339 HA -0.00 0.05 0.51 -0.75 4.34 4.15 1h6wA1 ARG 339 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.89 1h6wA1 ARG 339 HB3 -0.00 0.11 0.11 -0.04 1.80 1.98 1h6wA1 ARG 339 HG2 0.00 0.04 -0.16 -0.04 1.67 1.51 1h6wA1 ARG 339 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1h6wA1 ARG 339 HD2 -0.00 -0.03 0.01 -0.04 3.22 3.16 1h6wA1 ARG 339 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1h6wA1 THR 340 H 0.00 0.32 -0.16 -0.55 8.28 7.90 1h6wA1 THR 340 HA 0.02 0.01 0.39 -0.75 4.39 4.05 1h6wA1 THR 340 HB 0.02 0.07 0.15 -0.04 4.32 4.53 1h6wA1 THR 340 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.07 1h6wA1 ILE 341 H 0.01 0.45 -0.04 -0.55 8.25 8.13 1h6wA1 ILE 341 HA 0.04 0.21 0.61 -0.75 4.18 4.29 1h6wA1 ILE 341 HB 0.08 -0.09 0.10 -0.04 1.89 1.94 1h6wA1 ILE 341 HG12 0.09 -0.10 -0.45 -0.04 1.49 0.99 1h6wA1 ILE 341 HG13 0.18 -0.09 -0.07 -0.04 1.21 1.19 1h6wA1 ILE 341 HG23 0.18 -0.00 -0.13 -0.04 0.93 0.93 1h6wA1 ILE 341 HD13 0.11 0.07 0.08 -0.04 0.88 1.10 1h6wA1 PRO 342 HA -0.06 -0.05 0.48 -0.51 4.44 4.30 1h6wA1 PRO 342 HB2 -0.04 0.09 -0.08 -0.04 2.28 2.22 1h6wA1 PRO 342 HB3 -0.02 0.10 0.08 -0.04 2.02 2.14 1h6wA1 PRO 342 HG2 -0.01 -0.06 -0.02 -0.04 2.03 1.89 1h6wA1 PRO 342 HG3 -0.00 0.03 0.01 -0.04 2.03 2.03 1h6wA1 PRO 342 HD2 0.02 0.02 0.09 -0.04 3.68 3.77 1h6wA1 PRO 342 HD3 0.01 0.31 -0.14 -0.04 3.65 3.78 1h6wA1 VAL 343 H -0.09 0.05 0.16 -0.55 8.24 7.81 1h6wA1 VAL 343 HA -0.20 0.05 0.56 -0.75 4.13 3.79 1h6wA1 VAL 343 HB -0.06 -0.02 0.10 -0.04 2.12 2.09 1h6wA1 VAL 343 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.73 1h6wA1 VAL 343 HG23 -0.13 0.01 0.08 -0.04 0.95 0.87 1h6wA1 GLY 344 H -0.10 0.16 0.18 -0.55 8.43 8.12 1h6wA1 GLY 344 HA2 0.01 -0.01 0.31 -0.51 4.01 3.80 1h6wA1 GLY 344 HA3 -0.04 0.20 0.81 -0.51 4.01 4.47 1h6wA1 ALA 345 H -0.11 0.44 0.03 -0.55 8.40 8.22 1h6wA1 ALA 345 HA 0.04 0.05 0.55 -0.75 4.34 4.21 1h6wA1 ALA 345 HB3 0.04 0.00 0.00 -0.04 1.41 1.41 1h6wA1 ILE 346 H 0.10 0.19 0.21 -0.55 8.25 8.20 1h6wA1 ILE 346 HA 0.22 0.13 0.87 -0.75 4.18 4.64 1h6wA1 ILE 346 HB 0.07 -0.03 0.12 -0.04 1.89 2.02 1h6wA1 ILE 346 HG12 0.04 0.00 -0.02 -0.04 1.49 1.47 1h6wA1 ILE 346 HG13 0.04 0.11 -0.37 -0.04 1.21 0.95 1h6wA1 ILE 346 HG23 0.07 -0.01 -0.11 -0.04 0.93 0.84 1h6wA1 ILE 346 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1h6wA1 MET 347 H 0.21 0.22 0.14 -0.55 8.47 8.48 1h6wA1 MET 347 HA 0.08 0.16 0.72 -0.75 4.52 4.72 1h6wA1 MET 347 HB2 0.01 -0.09 0.20 -0.04 2.15 2.22 1h6wA1 MET 347 HB3 0.09 0.07 -0.13 -0.04 2.03 2.02 1h6wA1 MET 347 HG2 -0.15 -0.05 -0.11 -0.04 2.63 2.29 1h6wA1 MET 347 HG3 -0.23 0.16 -0.10 -0.04 2.56 2.36 1h6wA1 MET 347 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 1h6wA1 MET 348 H 0.04 0.13 0.16 -0.55 8.47 8.25 1h6wA1 MET 348 HA 0.11 0.23 0.95 -0.75 4.52 5.06 1h6wA1 MET 348 HB2 0.04 -0.02 0.04 -0.04 2.15 2.18 1h6wA1 MET 348 HB3 0.07 -0.01 0.08 -0.04 2.03 2.14 1h6wA1 MET 348 HG2 0.08 0.08 -0.04 -0.04 2.63 2.71 1h6wA1 MET 348 HG3 0.06 -0.04 -0.19 -0.04 2.56 2.35 1h6wA1 MET 348 HE3 0.05 0.01 0.01 -0.04 2.10 2.13 1h6wA1 TRP 349 H 0.21 0.30 0.15 -0.55 7.97 8.09 1h6wA1 TRP 349 HA -0.10 0.10 0.86 -0.75 4.62 4.72 1h6wA1 TRP 349 HB2 -0.14 0.06 -0.31 -0.04 3.23 2.80 1h6wA1 TRP 349 HB3 0.07 0.04 -0.00 -0.04 3.23 3.29 1h6wA1 TRP 349 HD1 0.30 0.12 -0.23 -0.04 7.22 7.37 1h6wA1 TRP 349 HE1 0.07 0.10 -0.42 -0.04 10.20 9.90 1h6wA1 TRP 349 HE3 -0.26 0.12 0.07 -0.04 7.59 7.48 1h6wA1 TRP 349 HZ2 -0.06 0.16 0.12 -0.04 7.44 7.62 1h6wA1 TRP 349 HZ3 -0.22 0.02 0.02 -0.04 7.13 6.90 1h6wA1 TRP 349 HH2 -0.11 -0.01 0.04 -0.04 7.19 7.07 1h6wA1 ALA 350 H -0.81 0.13 0.14 -0.55 8.40 7.31 1h6wA1 ALA 350 HA -0.21 0.22 0.69 -0.75 4.34 4.28 1h6wA1 ALA 350 HB3 -0.31 0.00 0.07 -0.04 1.41 1.13 1h6wA1 ALA 351 H -1.85 0.03 -0.10 -0.55 8.40 5.95 1h6wA1 ALA 351 HA -0.26 0.21 0.73 -0.75 4.34 4.27 1h6wA1 ALA 351 HB3 -0.35 -0.00 0.09 -0.04 1.41 1.10 1h6wA1 ASP 352 H 0.09 0.09 0.16 -0.55 8.40 8.19 1h6wA1 ASP 352 HA 0.18 0.26 0.69 -0.75 4.63 5.01 1h6wA1 ASP 352 HB2 0.08 0.01 0.05 -0.04 2.71 2.82 1h6wA1 ASP 352 HB3 0.05 0.03 0.01 -0.04 2.70 2.75 1h6wA1 SER 353 H 0.36 0.08 0.03 -0.55 8.46 8.38 1h6wA1 SER 353 HA 0.33 0.18 0.67 -0.75 4.49 4.91 1h6wA1 SER 353 HB2 0.13 0.05 0.06 -0.04 3.95 4.15 1h6wA1 SER 353 HB3 0.15 0.03 -0.16 -0.04 3.93 3.91 1h6wA1 LEU 354 H 0.04 0.19 0.10 -0.55 8.37 8.14 1h6wA1 LEU 354 HA -0.29 0.19 0.88 -0.75 4.35 4.37 1h6wA1 LEU 354 HB2 -0.28 0.01 0.08 -0.04 1.64 1.41 1h6wA1 LEU 354 HB3 -0.42 0.04 0.02 -0.04 1.64 1.25 1h6wA1 LEU 354 HG -0.92 -0.05 -0.30 -0.04 1.64 0.33 1h6wA1 LEU 354 HD13 -0.95 0.04 -0.23 -0.04 0.93 -0.24 1h6wA1 LEU 354 HD23 -1.70 0.01 -0.11 -0.04 0.89 -0.95 1h6wA1 PRO 355 HA 0.02 0.12 0.49 -0.51 4.44 4.55 1h6wA1 PRO 355 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 1h6wA1 PRO 355 HB3 0.08 0.02 0.07 -0.04 2.02 2.14 1h6wA1 PRO 355 HG2 -0.07 0.02 0.03 -0.04 2.03 1.97 1h6wA1 PRO 355 HG3 0.10 0.04 0.05 -0.04 2.03 2.18 1h6wA1 PRO 355 HD2 -0.48 0.10 0.22 -0.04 3.68 3.48 1h6wA1 PRO 355 HD3 0.16 0.18 0.17 -0.04 3.65 4.12 1h6wA1 SER 356 H -0.11 0.19 -0.15 -0.55 8.46 7.85 1h6wA1 SER 356 HA -0.02 0.20 0.69 -0.75 4.49 4.61 1h6wA1 SER 356 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 1h6wA1 SER 356 HB3 0.01 0.05 -0.22 -0.04 3.93 3.73 1h6wA1 ASP 357 H -0.03 0.17 0.12 -0.55 8.40 8.12 1h6wA1 ASP 357 HA -0.07 0.31 0.60 -0.75 4.63 4.71 1h6wA1 ASP 357 HB2 -0.06 0.04 0.14 -0.04 2.71 2.79 1h6wA1 ASP 357 HB3 -0.04 -0.01 0.08 -0.04 2.70 2.69 1h6wA1 ALA 358 H -0.02 -0.01 -0.45 -0.55 8.40 7.38 1h6wA1 ALA 358 HA -0.17 0.09 0.51 -0.75 4.34 4.02 1h6wA1 ALA 358 HB3 -0.10 -0.01 0.01 -0.04 1.41 1.27 1h6wA1 TRP 359 H 0.05 0.23 -0.22 -0.55 7.97 7.48 1h6wA1 TRP 359 HA -0.19 0.24 0.93 -0.75 4.62 4.84 1h6wA1 TRP 359 HB2 -0.42 -0.04 -0.05 -0.04 3.23 2.68 1h6wA1 TRP 359 HB3 -0.38 0.05 -0.09 -0.04 3.23 2.77 1h6wA1 TRP 359 HD1 -0.19 -0.11 -0.15 -0.04 7.22 6.73 1h6wA1 TRP 359 HE1 -0.08 -0.02 -0.11 -0.04 10.20 9.95 1h6wA1 TRP 359 HE3 -0.16 0.03 -0.02 -0.04 7.59 7.40 1h6wA1 TRP 359 HZ2 -0.03 -0.01 -0.10 -0.04 7.44 7.26 1h6wA1 TRP 359 HZ3 -0.05 -0.03 -0.16 -0.04 7.13 6.85 1h6wA1 TRP 359 HH2 -0.02 -0.00 -0.17 -0.04 7.19 6.95 1h6wA1 ARG 360 H -0.04 0.30 0.12 -0.55 8.46 8.28 1h6wA1 ARG 360 HA -0.23 0.09 0.74 -0.75 4.34 4.18 1h6wA1 ARG 360 HB2 -0.15 0.00 -0.08 -0.04 1.90 1.63 1h6wA1 ARG 360 HB3 -0.10 0.10 -0.03 -0.04 1.80 1.73 1h6wA1 ARG 360 HG2 -0.12 0.05 -0.07 -0.04 1.67 1.49 1h6wA1 ARG 360 HG3 -0.15 0.00 -0.49 -0.04 1.67 0.99 1h6wA1 ARG 360 HD2 -0.17 -0.01 -0.11 -0.04 3.22 2.88 1h6wA1 ARG 360 HD3 -0.09 0.04 -0.05 -0.04 3.22 3.07 1h6wA1 PHE 361 H -0.14 0.10 0.09 -0.55 8.34 7.84 1h6wA1 PHE 361 HA -0.23 0.07 0.45 -0.75 4.62 4.15 1h6wA1 PHE 361 HB2 -0.32 0.01 0.08 -0.04 3.15 2.88 1h6wA1 PHE 361 HB3 -1.28 0.02 -0.08 -0.04 3.06 1.67 1h6wA1 PHE 361 HD2 -0.14 -0.00 -0.01 -0.04 7.28 7.09 1h6wA1 PHE 361 HE2 0.13 0.01 -0.09 -0.04 7.38 7.39 1h6wA1 PHE 361 HZ 0.22 0.04 -0.37 -0.04 7.32 7.17 1h6wA1 CYS 362 H -0.00 0.14 0.07 -0.55 8.50 8.16 1h6wA1 CYS 362 HA -0.01 0.26 0.70 -0.75 4.58 4.77 1h6wA1 CYS 362 HB2 0.07 -0.05 0.18 -0.04 2.97 3.13 1h6wA1 CYS 362 HB3 0.02 -0.07 -0.02 -0.04 2.97 2.87 1h6wA1 HIS 363 H 0.06 0.46 -0.44 -0.55 8.41 7.95 1h6wA1 HIS 363 HA 0.03 0.00 0.78 -0.75 4.63 4.69 1h6wA1 HIS 363 HB2 0.05 0.08 0.01 -0.04 3.26 3.36 1h6wA1 HIS 363 HB3 0.00 -0.02 0.16 -0.04 3.20 3.30 1h6wA1 HIS 363 HD2 0.04 0.18 -0.39 -0.04 6.97 6.75 1h6wA1 HIS 363 HE1 -0.59 0.04 -0.04 -0.04 7.75 7.11 1h6wA1 GLY 364 H 0.08 0.50 -0.17 -0.55 8.43 8.29 1h6wA1 GLY 364 HA2 0.06 0.38 0.12 -0.51 4.01 4.05 1h6wA1 GLY 364 HA3 0.06 -0.08 0.44 -0.51 4.01 3.92 1h6wA1 GLY 365 H 0.05 0.02 0.17 -0.55 8.43 8.12 1h6wA1 GLY 365 HA2 0.03 -0.05 0.38 -0.51 4.01 3.86 1h6wA1 GLY 365 HA3 0.03 0.14 0.62 -0.51 4.01 4.30 1h6wA1 THR 366 H 0.01 0.16 0.17 -0.55 8.28 8.07 1h6wA1 THR 366 HA 0.01 0.22 0.81 -0.75 4.39 4.67 1h6wA1 THR 366 HB 0.02 0.19 -0.28 -0.04 4.32 4.21 1h6wA1 THR 366 HG23 0.03 -0.06 -0.35 -0.04 1.22 0.81 1h6wA1 VAL 367 H -0.04 0.73 0.11 -0.55 8.24 8.49 1h6wA1 VAL 367 HA -0.07 0.13 0.72 -0.75 4.13 4.16 1h6wA1 VAL 367 HB -0.14 -0.05 0.01 -0.04 2.12 1.90 1h6wA1 VAL 367 HG13 -0.25 0.01 -0.14 -0.04 0.97 0.55 1h6wA1 VAL 367 HG23 -0.29 0.02 -0.23 -0.04 0.95 0.41 1h6wA1 SER 368 H -0.05 0.13 0.13 -0.55 8.46 8.12 1h6wA1 SER 368 HA -0.00 0.26 0.81 -0.75 4.49 4.80 1h6wA1 SER 368 HB2 -0.01 0.09 0.12 -0.04 3.95 4.10 1h6wA1 SER 368 HB3 -0.02 0.01 0.21 -0.04 3.93 4.09 1h6wA1 ALA 369 H 0.01 0.87 0.27 -0.55 8.40 9.01 1h6wA1 ALA 369 HA 0.04 0.11 0.33 -0.75 4.34 4.06 1h6wA1 ALA 369 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1h6wA1 SER 370 H -0.00 0.08 -0.20 -0.55 8.46 7.79 1h6wA1 SER 370 HA -0.00 0.13 0.45 -0.75 4.49 4.32 1h6wA1 SER 370 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 1h6wA1 SER 370 HB3 -0.00 0.00 0.06 -0.04 3.93 3.96 1h6wA1 ASP 371 H -0.02 0.03 -0.22 -0.55 8.40 7.64 1h6wA1 ASP 371 HA -0.02 0.05 0.45 -0.75 4.63 4.36 1h6wA1 ASP 371 HB2 -0.03 -0.08 0.12 -0.04 2.71 2.69 1h6wA1 ASP 371 HB3 -0.04 0.09 0.18 -0.04 2.70 2.89 1h6wA1 CYS 372 H -0.01 0.34 -0.37 -0.55 8.50 7.91 1h6wA1 CYS 372 HA -0.03 0.16 0.81 -0.75 4.58 4.77 1h6wA1 CYS 372 HB2 -0.03 0.06 0.05 -0.04 2.97 3.02 1h6wA1 CYS 372 HB3 -0.02 -0.13 0.08 -0.04 2.97 2.86 1h6wA1 PRO 373 HA 0.02 0.16 0.42 -0.51 4.44 4.52 1h6wA1 PRO 373 HB2 -0.00 -0.02 0.02 -0.04 2.28 2.23 1h6wA1 PRO 373 HB3 -0.00 0.08 0.12 -0.04 2.02 2.19 1h6wA1 PRO 373 HG2 -0.01 -0.08 0.09 -0.04 2.03 1.99 1h6wA1 PRO 373 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1h6wA1 PRO 373 HD2 -0.02 0.13 0.13 -0.04 3.68 3.88 1h6wA1 PRO 373 HD3 -0.01 0.35 -0.39 -0.04 3.65 3.56 1h6wA1 LEU 374 H 0.00 0.15 -0.11 -0.55 8.37 7.86 1h6wA1 LEU 374 HA -0.01 0.12 0.57 -0.75 4.35 4.28 1h6wA1 LEU 374 HB2 -0.02 0.01 0.10 -0.04 1.64 1.69 1h6wA1 LEU 374 HB3 -0.02 -0.01 0.07 -0.04 1.64 1.65 1h6wA1 LEU 374 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 1h6wA1 LEU 374 HD13 -0.03 0.00 0.05 -0.04 0.93 0.92 1h6wA1 LEU 374 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1h6wA1 TYR 375 H 0.10 0.10 -0.19 -0.55 8.29 7.75 1h6wA1 TYR 375 HA -0.04 0.08 0.41 -0.75 4.56 4.25 1h6wA1 TYR 375 HB2 -0.08 -0.05 0.05 -0.04 3.06 2.95 1h6wA1 TYR 375 HB3 -0.04 0.14 0.05 -0.04 2.98 3.09 1h6wA1 TYR 375 HD2 -0.05 -0.04 -0.19 -0.04 7.15 6.83 1h6wA1 TYR 375 HE2 -0.01 0.08 -0.15 -0.04 6.85 6.72 1h6wA1 ALA 376 H 0.11 0.47 -0.18 -0.55 8.40 8.26 1h6wA1 ALA 376 HA 0.07 0.06 0.36 -0.75 4.34 4.08 1h6wA1 ALA 376 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 1h6wA1 SER 377 H -0.01 0.42 -0.15 -0.55 8.46 8.17 1h6wA1 SER 377 HA -0.03 0.03 0.44 -0.75 4.49 4.18 1h6wA1 SER 377 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 1h6wA1 SER 377 HB3 -0.01 -0.00 0.14 -0.04 3.93 4.01 1h6wA1 ARG 378 H -0.08 0.48 -0.19 -0.55 8.46 8.11 1h6wA1 ARG 378 HA -0.06 0.04 0.40 -0.75 4.34 3.96 1h6wA1 ARG 378 HB2 -0.13 0.05 0.10 -0.04 1.90 1.88 1h6wA1 ARG 378 HB3 -0.10 -0.02 -0.09 -0.04 1.80 1.55 1h6wA1 ARG 378 HG2 -0.05 -0.06 0.01 -0.04 1.67 1.53 1h6wA1 ARG 378 HG3 -0.05 0.04 0.05 -0.04 1.67 1.67 1h6wA1 ARG 378 HD2 -0.06 0.15 -0.04 -0.04 3.22 3.23 1h6wA1 ARG 378 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.11 1h6wA1 ILE 379 H -0.23 0.52 -0.02 -0.55 8.25 7.97 1h6wA1 ILE 379 HA -0.13 0.14 0.90 -0.75 4.18 4.33 1h6wA1 ILE 379 HB -0.89 0.17 0.09 -0.04 1.89 1.22 1h6wA1 ILE 379 HG12 -0.10 0.01 -0.06 -0.04 1.49 1.30 1h6wA1 ILE 379 HG13 -0.27 -0.07 -0.23 -0.04 1.21 0.59 1h6wA1 ILE 379 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.74 1h6wA1 ILE 379 HD13 -0.35 -0.01 -0.01 -0.04 0.88 0.46 1h6wA1 GLY 380 H -0.11 0.37 0.07 -0.55 8.43 8.21 1h6wA1 GLY 380 HA2 -0.02 0.10 0.39 -0.51 4.01 3.97 1h6wA1 GLY 380 HA3 -0.04 -0.06 0.32 -0.51 4.01 3.72 1h6wA1 THR 381 H -0.03 0.10 0.13 -0.55 8.28 7.93 1h6wA1 THR 381 HA 0.04 0.28 0.68 -0.75 4.39 4.62 1h6wA1 THR 381 HB 0.00 0.02 -0.00 -0.04 4.32 4.30 1h6wA1 THR 381 HG23 0.01 -0.00 -0.37 -0.04 1.22 0.82 1h6wA1 ARG 382 H -0.09 0.60 -0.30 -0.55 8.46 8.10 1h6wA1 ARG 382 HA -0.21 -0.03 0.34 -0.75 4.34 3.69 1h6wA1 ARG 382 HB2 -0.21 0.25 0.16 -0.04 1.90 2.07 1h6wA1 ARG 382 HB3 -0.53 -0.00 0.00 -0.04 1.80 1.22 1h6wA1 ARG 382 HG2 -0.69 -0.04 -0.03 -0.04 1.67 0.87 1h6wA1 ARG 382 HG3 -0.26 -0.05 0.06 -0.04 1.67 1.38 1h6wA1 ARG 382 HD2 -0.14 0.08 0.04 -0.04 3.22 3.15 1h6wA1 ARG 382 HD3 -0.39 -0.01 -0.04 -0.04 3.22 2.73 1h6wA1 TYR 383 H 0.03 0.21 -0.42 -0.55 8.29 7.57 1h6wA1 TYR 383 HA 0.03 0.17 0.78 -0.75 4.56 4.79 1h6wA1 TYR 383 HB2 0.08 0.20 -0.47 -0.04 3.06 2.83 1h6wA1 TYR 383 HB3 0.06 -0.01 -0.29 -0.04 2.98 2.70 1h6wA1 TYR 383 HD2 0.04 0.07 -0.11 -0.04 7.15 7.11 1h6wA1 TYR 383 HE2 -0.00 0.00 -0.05 -0.04 6.85 6.76 1h6wA1 GLY 384 H 0.01 0.69 -0.27 -0.55 8.43 8.31 1h6wA1 GLY 384 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 1h6wA1 GLY 384 HA3 0.06 0.09 0.81 -0.51 4.01 4.47 1h6wA1 GLY 385 H 0.04 0.06 0.16 -0.55 8.43 8.14 1h6wA1 GLY 385 HA2 0.03 -0.03 0.32 -0.51 4.01 3.83 1h6wA1 GLY 385 HA3 0.05 0.21 0.50 -0.51 4.01 4.26 1h6wA1 SER 386 H 0.04 0.53 -0.02 -0.55 8.46 8.46 1h6wA1 SER 386 HA 0.02 0.24 0.80 -0.75 4.49 4.79 1h6wA1 SER 386 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1h6wA1 SER 386 HB3 0.02 0.09 -0.12 -0.04 3.93 3.87 1h6wA1 SER 387 H 0.01 0.16 0.10 -0.55 8.46 8.18 1h6wA1 SER 387 HA 0.02 0.16 0.35 -0.75 4.49 4.27 1h6wA1 SER 387 HB2 0.01 -0.04 0.05 -0.04 3.95 3.92 1h6wA1 SER 387 HB3 0.01 0.06 0.01 -0.04 3.93 3.96 1h6wA1 SER 388 H 0.01 0.03 -0.15 -0.55 8.46 7.81 1h6wA1 SER 388 HA 0.01 0.13 0.74 -0.75 4.49 4.62 1h6wA1 SER 388 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1h6wA1 SER 388 HB3 0.01 -0.00 -0.01 -0.04 3.93 3.88 1h6wA1 ASN 389 H 0.02 -0.01 -0.46 -0.55 8.53 7.54 1h6wA1 ASN 389 HA 0.02 0.34 0.82 -0.75 4.76 5.18 1h6wA1 ASN 389 HB2 0.02 -0.12 0.09 -0.04 2.88 2.82 1h6wA1 ASN 389 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 1h6wA1 ASN 389 HD21 0.01 0.01 -0.15 -0.04 7.03 6.86 1h6wA1 ASN 389 HD22 0.01 -0.07 -0.16 -0.04 7.74 7.48 1h6wA1 PRO 390 HA 0.09 0.07 0.51 -0.51 4.44 4.59 1h6wA1 PRO 390 HB2 0.33 0.10 -0.15 -0.04 2.28 2.52 1h6wA1 PRO 390 HB3 0.12 0.11 -0.08 -0.04 2.02 2.13 1h6wA1 PRO 390 HG2 0.22 -0.05 -0.13 -0.04 2.03 2.03 1h6wA1 PRO 390 HG3 0.11 0.01 -0.02 -0.04 2.03 2.10 1h6wA1 PRO 390 HD2 0.05 0.15 -0.09 -0.04 3.68 3.75 1h6wA1 PRO 390 HD3 0.05 0.07 -0.47 -0.04 3.65 3.27 1h6wA1 GLY 391 H 0.13 0.45 -0.00 -0.55 8.43 8.46 1h6wA1 GLY 391 HA2 0.09 0.10 0.35 -0.51 4.01 4.04 1h6wA1 GLY 391 HA3 0.15 0.10 -0.15 -0.51 4.01 3.59 1h6wA1 LEU 392 H 0.07 0.66 0.14 -0.55 8.37 8.69 1h6wA1 LEU 392 HA 0.09 0.14 0.77 -0.75 4.35 4.59 1h6wA1 LEU 392 HB2 -0.00 0.10 -0.16 -0.04 1.64 1.53 1h6wA1 LEU 392 HB3 -0.05 0.01 -0.01 -0.04 1.64 1.54 1h6wA1 LEU 392 HG -0.09 -0.08 -0.36 -0.04 1.64 1.06 1h6wA1 LEU 392 HD13 -0.08 0.05 -0.21 -0.04 0.93 0.65 1h6wA1 LEU 392 HD23 -0.33 -0.01 -0.14 -0.04 0.89 0.37 1h6wA1 PRO 393 HA -0.12 0.08 0.40 -0.51 4.44 4.30 1h6wA1 PRO 393 HB2 -0.15 -0.03 -0.04 -0.04 2.28 2.01 1h6wA1 PRO 393 HB3 -0.31 0.05 0.03 -0.04 2.02 1.75 1h6wA1 PRO 393 HG2 -0.40 0.06 0.03 -0.04 2.03 1.67 1h6wA1 PRO 393 HG3 -1.73 0.07 0.00 -0.04 2.03 0.33 1h6wA1 PRO 393 HD2 -0.14 0.08 0.14 -0.04 3.68 3.71 1h6wA1 PRO 393 HD3 -0.18 0.19 0.16 -0.04 3.65 3.78 1h6wA1 ASP 394 H 0.04 0.26 0.07 -0.55 8.40 8.23 1h6wA1 ASP 394 HA 0.08 -0.01 0.64 -0.75 4.63 4.59 1h6wA1 ASP 394 HB2 0.06 0.06 0.01 -0.04 2.71 2.80 1h6wA1 ASP 394 HB3 0.06 0.03 0.20 -0.04 2.70 2.95 1h6wA1 MET 395 H 0.11 0.88 0.14 -0.55 8.47 9.06 1h6wA1 MET 395 HA 0.06 0.19 0.82 -0.75 4.52 4.83 1h6wA1 MET 395 HB2 0.09 0.02 0.13 -0.04 2.15 2.35 1h6wA1 MET 395 HB3 0.06 -0.01 0.17 -0.04 2.03 2.21 1h6wA1 MET 395 HG2 0.04 0.04 -0.09 -0.04 2.63 2.58 1h6wA1 MET 395 HG3 0.02 -0.13 -0.36 -0.04 2.56 2.05 1h6wA1 MET 395 HE3 0.05 -0.00 -0.01 -0.04 2.10 2.10 1h6wA1 ARG 396 H 0.06 0.00 -0.35 -0.55 8.46 7.62 1h6wA1 ARG 396 HA 0.03 0.10 -0.12 -0.75 4.34 3.59 1h6wA1 ARG 396 HB2 -0.07 0.01 0.04 -0.04 1.90 1.84 1h6wA1 ARG 396 HB3 -0.22 0.02 0.02 -0.04 1.80 1.58 1h6wA1 ARG 396 HG2 -0.29 -0.00 0.05 -0.04 1.67 1.38 1h6wA1 ARG 396 HG3 0.01 -0.05 0.02 -0.04 1.67 1.61 1h6wA1 ARG 396 HD2 -0.11 -0.02 0.00 -0.04 3.22 3.06 1h6wA1 ARG 396 HD3 -0.14 0.03 0.02 -0.04 3.22 3.08