============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 9 0.900 5.233 47.395 1.819 -99.200 -91.000 TYR 27 0.840 1.532 41.966 10.973 -99.200 -91.000 TRP 29 1.040 10.894 44.838 13.164 -99.200 -91.000 TRP6 29 1.020 9.560 46.769 13.440 -99.200 -91.000 TYR 32 0.840 10.104 50.707 1.403 -99.200 -91.000 PHE 39 1.000 8.755 48.875 5.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1igqA1 LYS 305 HA 0.00 -0.09 0.22 -0.75 4.32 3.70 1igqA1 LYS 306 H 0.00 0.05 0.07 -0.55 8.42 7.99 1igqA1 LYS 306 HA 0.00 0.07 0.87 -0.75 4.32 4.50 1igqA1 ALA 307 H 0.00 0.05 0.13 -0.55 8.40 8.04 1igqA1 ALA 307 HA 0.00 0.28 0.32 -0.75 4.34 4.19 1igqA1 ALA 307 HB3 0.00 -0.04 0.05 -0.04 1.41 1.38 1igqA1 ILE 308 H 0.01 0.59 0.30 -0.55 8.25 8.59 1igqA1 ILE 308 HA 0.01 0.15 0.86 -0.75 4.18 4.45 1igqA1 ILE 308 HB 0.01 -0.04 0.16 -0.04 1.89 1.98 1igqA1 ILE 308 HG12 0.01 -0.00 -0.04 -0.04 1.49 1.42 1igqA1 ILE 308 HG13 0.01 0.15 -0.44 -0.04 1.21 0.89 1igqA1 ILE 308 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.71 1igqA1 ILE 308 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1igqA1 VAL 309 H 0.00 0.25 0.14 -0.55 8.24 8.08 1igqA1 VAL 309 HA 0.01 0.21 1.08 -0.75 4.13 4.67 1igqA1 VAL 309 HB -0.00 -0.04 0.24 -0.04 2.12 2.27 1igqA1 VAL 309 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 1igqA1 VAL 309 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 1igqA1 GLN 310 H 0.01 0.62 0.33 -0.55 8.47 8.89 1igqA1 GLN 310 HA 0.02 0.18 0.88 -0.75 4.36 4.69 1igqA1 GLN 310 HB2 0.02 -0.04 0.20 -0.04 2.15 2.29 1igqA1 GLN 310 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 1igqA1 GLN 310 HG2 0.03 0.05 -0.02 -0.04 2.40 2.41 1igqA1 GLN 310 HG3 0.02 -0.05 -0.14 -0.04 2.39 2.17 1igqA1 GLN 310 HE21 0.02 0.01 -0.05 -0.04 6.97 6.90 1igqA1 GLN 310 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 1igqA1 VAL 311 H 0.04 0.66 0.37 -0.55 8.24 8.76 1igqA1 VAL 311 HA 0.03 0.12 0.90 -0.75 4.13 4.43 1igqA1 VAL 311 HB 0.03 0.07 0.00 -0.04 2.12 2.19 1igqA1 VAL 311 HG13 0.00 -0.02 -0.37 -0.04 0.97 0.54 1igqA1 VAL 311 HG23 0.02 -0.01 -0.41 -0.04 0.95 0.50 1igqA1 GLU 312 H 0.06 0.52 0.29 -0.55 8.60 8.94 1igqA1 GLU 312 HA 0.14 0.32 0.70 -0.75 4.29 4.69 1igqA1 GLU 312 HB2 0.05 0.00 -0.02 -0.04 2.09 2.08 1igqA1 GLU 312 HB3 0.07 0.00 -0.17 -0.04 1.99 1.85 1igqA1 GLU 312 HG2 0.07 0.00 -0.47 -0.04 2.34 1.90 1igqA1 GLU 312 HG3 0.06 0.05 -0.40 -0.04 2.34 2.01 1igqA1 HIS 313 H 0.28 0.67 0.17 -0.55 8.41 8.98 1igqA1 HIS 313 HA 0.11 0.21 0.65 -0.75 4.63 4.84 1igqA1 HIS 313 HB2 0.17 0.03 -0.08 -0.04 3.26 3.35 1igqA1 HIS 313 HB3 0.34 0.00 -0.01 -0.04 3.20 3.49 1igqA1 HIS 313 HD2 0.11 0.07 -0.06 -0.04 6.97 7.05 1igqA1 HIS 313 HE1 0.07 -0.00 -0.05 -0.04 7.75 7.73 1igqA1 ASP 314 H -0.35 0.25 0.13 -0.55 8.40 7.88 1igqA1 ASP 314 HA -0.15 0.06 0.32 -0.75 4.63 4.11 1igqA1 ASP 314 HB2 -0.03 0.14 0.07 -0.04 2.71 2.85 1igqA1 ASP 314 HB3 -0.09 0.02 0.25 -0.04 2.70 2.84 1igqA1 GLU 315 H -0.01 0.05 -0.34 -0.55 8.60 7.76 1igqA1 GLU 315 HA 0.02 -0.00 0.15 -0.75 4.29 3.70 1igqA1 GLU 315 HB2 -0.02 0.20 0.05 -0.04 2.09 2.27 1igqA1 GLU 315 HB3 -0.00 -0.00 0.14 -0.04 1.99 2.08 1igqA1 GLU 315 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 1igqA1 GLU 315 HG3 -0.02 0.00 -0.11 -0.04 2.34 2.17 1igqA1 ARG 316 H 0.09 0.43 -0.65 -0.55 8.46 7.79 1igqA1 ARG 316 HA 0.04 0.23 0.93 -0.75 4.34 4.78 1igqA1 ARG 316 HB2 0.11 0.05 0.11 -0.04 1.90 2.12 1igqA1 ARG 316 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1igqA1 ARG 316 HG2 -0.11 -0.03 0.00 -0.04 1.67 1.49 1igqA1 ARG 316 HG3 -0.08 0.16 -0.10 -0.04 1.67 1.60 1igqA1 ARG 316 HD2 -0.25 -0.00 0.02 -0.04 3.22 2.95 1igqA1 ARG 316 HD3 -0.43 0.02 0.03 -0.04 3.22 2.81 1igqA1 PRO 317 HA 0.11 0.28 0.74 -0.51 4.44 5.06 1igqA1 PRO 317 HB2 0.08 -0.08 0.06 -0.04 2.28 2.30 1igqA1 PRO 317 HB3 0.06 0.07 0.14 -0.04 2.02 2.26 1igqA1 PRO 317 HG2 0.05 0.02 0.10 -0.04 2.03 2.16 1igqA1 PRO 317 HG3 0.05 0.07 0.09 -0.04 2.03 2.19 1igqA1 PRO 317 HD2 0.05 0.03 0.26 -0.04 3.68 3.98 1igqA1 PRO 317 HD3 0.04 0.28 0.28 -0.04 3.65 4.21 1igqA1 ALA 318 H 0.11 0.65 0.44 -0.55 8.40 9.05 1igqA1 ALA 318 HA 0.13 0.08 0.72 -0.75 4.34 4.52 1igqA1 ALA 318 HB3 0.12 -0.01 -0.27 -0.04 1.41 1.22 1igqA1 ARG 319 H 0.02 0.48 0.29 -0.55 8.46 8.70 1igqA1 ARG 319 HA 0.01 0.21 0.91 -0.75 4.34 4.72 1igqA1 ARG 319 HB2 0.01 0.04 0.12 -0.04 1.90 2.02 1igqA1 ARG 319 HB3 0.03 -0.02 -0.05 -0.04 1.80 1.72 1igqA1 ARG 319 HG2 0.02 0.02 0.02 -0.04 1.67 1.70 1igqA1 ARG 319 HG3 0.00 0.00 -0.26 -0.04 1.67 1.37 1igqA1 ARG 319 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 1igqA1 ARG 319 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1igqA1 LEU 320 H -0.01 0.49 0.27 -0.55 8.37 8.57 1igqA1 LEU 320 HA -0.05 0.13 0.70 -0.75 4.35 4.37 1igqA1 LEU 320 HB2 -0.01 -0.04 0.19 -0.04 1.64 1.74 1igqA1 LEU 320 HB3 -0.02 0.04 -0.10 -0.04 1.64 1.53 1igqA1 LEU 320 HG -0.02 0.01 -0.06 -0.04 1.64 1.53 1igqA1 LEU 320 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1igqA1 LEU 320 HD23 -0.06 0.00 -0.13 -0.04 0.89 0.66 1igqA1 ILE 321 H 0.00 0.74 0.30 -0.55 8.25 8.75 1igqA1 ILE 321 HA 0.01 0.07 0.73 -0.75 4.18 4.24 1igqA1 ILE 321 HB 0.10 0.03 0.16 -0.04 1.89 2.14 1igqA1 ILE 321 HG12 -0.00 0.02 -0.16 -0.04 1.49 1.31 1igqA1 ILE 321 HG13 -0.01 0.03 -0.23 -0.04 1.21 0.97 1igqA1 ILE 321 HG23 -0.01 -0.04 -0.09 -0.04 0.93 0.75 1igqA1 ILE 321 HD13 0.01 -0.00 -0.25 -0.04 0.88 0.59 1igqA1 LEU 322 H 0.01 0.25 0.11 -0.55 8.37 8.20 1igqA1 LEU 322 HA 0.02 0.13 0.26 -0.75 4.35 4.00 1igqA1 LEU 322 HB2 0.01 0.03 0.06 -0.04 1.64 1.69 1igqA1 LEU 322 HB3 0.01 0.01 0.07 -0.04 1.64 1.68 1igqA1 LEU 322 HG 0.00 0.10 -0.01 -0.04 1.64 1.69 1igqA1 LEU 322 HD13 0.00 0.01 -0.04 -0.04 0.93 0.87 1igqA1 LEU 322 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1igqA1 ASN 323 H 0.01 0.03 -0.29 -0.55 8.53 7.74 1igqA1 ASN 323 HA 0.01 0.24 0.87 -0.75 4.76 5.13 1igqA1 ASN 323 HB2 -0.00 0.02 0.14 -0.04 2.88 3.00 1igqA1 ASN 323 HB3 0.00 -0.01 -0.01 -0.04 2.79 2.73 1igqA1 ASN 323 HD21 -0.02 0.00 -0.05 -0.04 7.03 6.93 1igqA1 ASN 323 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.70 1igqA1 ARG 324 H 0.06 0.34 -0.28 -0.55 8.46 8.02 1igqA1 ARG 324 HA 0.02 0.15 0.94 -0.75 4.34 4.70 1igqA1 ARG 324 HB2 -0.06 -0.06 -0.10 -0.04 1.90 1.65 1igqA1 ARG 324 HB3 0.11 0.01 0.07 -0.04 1.80 1.94 1igqA1 ARG 324 HG2 -0.16 0.12 -0.21 -0.04 1.67 1.37 1igqA1 ARG 324 HG3 -0.18 0.00 0.01 -0.04 1.67 1.46 1igqA1 ARG 324 HD2 -0.39 -0.01 -0.05 -0.04 3.22 2.73 1igqA1 ARG 324 HD3 -0.60 -0.05 -0.07 -0.04 3.22 2.46 1igqA1 ARG 325 H 0.07 0.11 0.05 -0.55 8.46 8.15 1igqA1 ARG 325 HA 0.10 0.09 0.45 -0.75 4.34 4.22 1igqA1 ARG 325 HB2 0.09 -0.07 0.11 -0.04 1.90 1.99 1igqA1 ARG 325 HB3 0.09 0.15 -0.08 -0.04 1.80 1.92 1igqA1 ARG 325 HG2 0.04 0.02 0.02 -0.04 1.67 1.71 1igqA1 ARG 325 HG3 0.04 -0.02 0.02 -0.04 1.67 1.67 1igqA1 ARG 325 HD2 0.04 -0.02 0.00 -0.04 3.22 3.20 1igqA1 ARG 325 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1igqA1 PRO 326 HA -0.19 0.04 0.46 -0.51 4.44 4.25 1igqA1 PRO 326 HB2 -0.04 -0.05 -0.07 -0.04 2.28 2.08 1igqA1 PRO 326 HB3 -0.16 0.07 -0.09 -0.04 2.02 1.79 1igqA1 PRO 326 HG2 -0.01 -0.00 0.16 -0.04 2.03 2.13 1igqA1 PRO 326 HG3 -0.02 -0.02 0.23 -0.04 2.03 2.17 1igqA1 PRO 326 HD2 0.04 0.03 0.22 -0.04 3.68 3.92 1igqA1 PRO 326 HD3 0.08 0.30 0.32 -0.04 3.65 4.31 1igqA1 PRO 327 HA 0.04 0.17 0.48 -0.51 4.44 4.62 1igqA1 PRO 327 HB2 -0.08 0.00 -0.01 -0.04 2.28 2.15 1igqA1 PRO 327 HB3 0.11 0.03 0.06 -0.04 2.02 2.18 1igqA1 PRO 327 HG2 -0.37 0.00 -0.01 -0.04 2.03 1.61 1igqA1 PRO 327 HG3 -0.19 0.03 0.02 -0.04 2.03 1.85 1igqA1 PRO 327 HD2 -0.49 0.06 0.08 -0.04 3.68 3.29 1igqA1 PRO 327 HD3 -0.72 0.15 0.13 -0.04 3.65 3.17 1igqA1 ALA 328 H -0.10 0.25 -0.25 -0.55 8.40 7.76 1igqA1 ALA 328 HA -0.05 0.10 0.67 -0.75 4.34 4.30 1igqA1 ALA 328 HB3 -0.26 0.02 -0.14 -0.04 1.41 0.99 1igqA1 GLU 329 H 0.01 0.16 0.11 -0.55 8.60 8.33 1igqA1 GLU 329 HA 0.02 0.07 0.58 -0.75 4.29 4.21 1igqA1 GLU 329 HB2 0.01 0.03 0.14 -0.04 2.09 2.24 1igqA1 GLU 329 HB3 0.03 0.01 0.13 -0.04 1.99 2.12 1igqA1 GLU 329 HG2 0.01 0.01 -0.11 -0.04 2.34 2.22 1igqA1 GLU 329 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 1igqA1 GLY 330 H 0.00 0.18 0.24 -0.55 8.43 8.31 1igqA1 GLY 330 HA2 -0.06 0.01 0.37 -0.51 4.01 3.83 1igqA1 GLY 330 HA3 -0.04 0.10 0.66 -0.51 4.01 4.22 1igqA1 TYR 331 H 0.10 0.42 -0.10 -0.55 8.29 8.17 1igqA1 TYR 331 HA -0.16 0.10 1.05 -0.75 4.56 4.80 1igqA1 TYR 331 HB2 -0.22 0.05 -0.00 -0.04 3.06 2.85 1igqA1 TYR 331 HB3 -0.33 -0.00 0.08 -0.04 2.98 2.69 1igqA1 TYR 331 HD2 -0.14 0.05 -0.43 -0.04 7.15 6.59 1igqA1 TYR 331 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.68 1igqA1 ALA 332 H -0.21 0.54 0.38 -0.55 8.40 8.56 1igqA1 ALA 332 HA -0.27 0.11 0.53 -0.75 4.34 3.96 1igqA1 ALA 332 HB3 -0.12 0.03 -0.03 -0.04 1.41 1.25 1igqA1 TRP 333 H -0.03 0.27 0.20 -0.55 7.97 7.86 1igqA1 TRP 333 HA -0.23 0.26 0.92 -0.75 4.62 4.82 1igqA1 TRP 333 HB2 -0.10 0.02 0.14 -0.04 3.23 3.25 1igqA1 TRP 333 HB3 -0.13 0.02 -0.01 -0.04 3.23 3.07 1igqA1 TRP 333 HD1 -0.04 0.15 -0.36 -0.04 7.22 6.93 1igqA1 TRP 333 HE1 -0.03 0.31 -0.04 -0.04 10.20 10.40 1igqA1 TRP 333 HE3 -0.11 0.05 -0.45 -0.04 7.59 7.04 1igqA1 TRP 333 HZ2 -0.03 0.03 -0.04 -0.04 7.44 7.36 1igqA1 TRP 333 HZ3 -0.00 -0.06 -0.07 -0.04 7.13 6.96 1igqA1 TRP 333 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.11 1igqA1 LEU 334 H -0.44 0.66 0.38 -0.55 8.37 8.43 1igqA1 LEU 334 HA -0.19 0.24 0.93 -0.75 4.35 4.58 1igqA1 LEU 334 HB2 -1.35 0.03 -0.03 -0.04 1.64 0.25 1igqA1 LEU 334 HB3 -0.54 -0.02 -0.13 -0.04 1.64 0.92 1igqA1 LEU 334 HG -0.18 0.03 -0.27 -0.04 1.64 1.18 1igqA1 LEU 334 HD13 -0.27 0.01 -0.49 -0.04 0.93 0.14 1igqA1 LEU 334 HD23 -0.16 -0.01 -0.25 -0.04 0.89 0.43 1igqA1 LYS 335 H -0.08 0.47 0.24 -0.55 8.42 8.50 1igqA1 LYS 335 HA 0.06 0.40 0.78 -0.75 4.32 4.80 1igqA1 LYS 335 HB2 0.01 -0.02 -0.12 -0.04 1.87 1.70 1igqA1 LYS 335 HB3 0.02 -0.07 0.05 -0.04 1.79 1.75 1igqA1 LYS 335 HG2 0.08 0.06 -0.34 -0.04 1.46 1.22 1igqA1 LYS 335 HG3 0.07 0.17 -0.34 -0.04 1.46 1.32 1igqA1 LYS 335 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1igqA1 LYS 335 HD3 0.03 -0.06 -0.09 -0.04 1.68 1.52 1igqA1 LYS 335 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1igqA1 LYS 335 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1igqA1 TYR 336 H 0.23 0.52 0.09 -0.55 8.29 8.58 1igqA1 TYR 336 HA 0.16 0.18 0.63 -0.75 4.56 4.77 1igqA1 TYR 336 HB2 0.11 -0.08 0.14 -0.04 3.06 3.19 1igqA1 TYR 336 HB3 0.07 -0.14 0.06 -0.04 2.98 2.93 1igqA1 TYR 336 HD2 0.05 0.07 -0.06 -0.04 7.15 7.17 1igqA1 TYR 336 HE2 -0.23 0.08 -0.04 -0.04 6.85 6.62 1igqA1 GLU 337 H 0.20 0.58 0.27 -0.55 8.60 9.11 1igqA1 GLU 337 HA 0.09 0.10 0.46 -0.75 4.29 4.19 1igqA1 GLU 337 HB2 0.09 0.03 0.07 -0.04 2.09 2.24 1igqA1 GLU 337 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 1igqA1 GLU 337 HG2 0.10 -0.01 -0.29 -0.04 2.34 2.11 1igqA1 GLU 337 HG3 0.07 -0.01 -0.12 -0.04 2.34 2.24 1igqA1 ASP 338 H 0.11 0.09 -0.12 -0.55 8.40 7.93 1igqA1 ASP 338 HA 0.03 0.15 0.17 -0.75 4.63 4.23 1igqA1 ASP 338 HB2 -0.01 0.04 0.07 -0.04 2.71 2.77 1igqA1 ASP 338 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 1igqA1 ASP 339 H 0.10 -0.04 -0.19 -0.55 8.40 7.72 1igqA1 ASP 339 HA 0.04 0.29 0.94 -0.75 4.63 5.14 1igqA1 ASP 339 HB2 0.03 0.03 0.13 -0.04 2.71 2.87 1igqA1 ASP 339 HB3 0.01 0.05 -0.14 -0.04 2.70 2.57 1igqA1 GLY 340 H 0.11 0.30 -0.13 -0.55 8.43 8.17 1igqA1 GLY 340 HA2 0.09 0.12 0.27 -0.51 4.01 3.97 1igqA1 GLY 340 HA3 0.06 0.07 0.40 -0.51 4.01 4.03 1igqA1 GLN 341 H 0.17 -0.05 -0.40 -0.55 8.47 7.64 1igqA1 GLN 341 HA 0.11 0.09 0.46 -0.75 4.36 4.26 1igqA1 GLN 341 HB2 0.14 0.05 0.02 -0.04 2.15 2.32 1igqA1 GLN 341 HB3 0.31 -0.12 0.05 -0.04 2.02 2.22 1igqA1 GLN 341 HG2 0.26 0.01 -0.49 -0.04 2.40 2.14 1igqA1 GLN 341 HG3 0.14 0.04 -0.01 -0.04 2.39 2.52 1igqA1 GLN 341 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.95 1igqA1 GLN 341 HE22 0.07 0.03 -0.01 -0.04 7.69 7.74 1igqA1 GLU 342 H 0.10 0.15 0.25 -0.55 8.60 8.56 1igqA1 GLU 342 HA 0.11 0.39 1.06 -0.75 4.29 5.10 1igqA1 GLU 342 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.10 1igqA1 GLU 342 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.97 1igqA1 GLU 342 HG2 0.02 0.01 -0.10 -0.04 2.34 2.23 1igqA1 GLU 342 HG3 0.02 0.08 0.07 -0.04 2.34 2.47 1igqA1 PHE 343 H -0.08 0.57 0.39 -0.55 8.34 8.66 1igqA1 PHE 343 HA 0.26 0.12 0.84 -0.75 4.62 5.08 1igqA1 PHE 343 HB2 0.06 0.02 0.05 -0.04 3.15 3.23 1igqA1 PHE 343 HB3 0.07 0.04 -0.37 -0.04 3.06 2.76 1igqA1 PHE 343 HD2 -0.17 0.17 -0.26 -0.04 7.28 6.99 1igqA1 PHE 343 HE2 -1.11 -0.05 -0.21 -0.04 7.38 5.97 1igqA1 PHE 343 HZ -0.63 -0.02 -0.18 -0.04 7.32 6.45 1igqA1 GLU 344 H 0.29 0.14 0.18 -0.55 8.60 8.66 1igqA1 GLU 344 HA -0.49 0.25 0.87 -0.75 4.29 4.16 1igqA1 GLU 344 HB2 -0.42 -0.00 0.11 -0.04 2.09 1.73 1igqA1 GLU 344 HB3 -0.06 -0.02 0.12 -0.04 1.99 1.98 1igqA1 GLU 344 HG2 -0.15 0.00 -0.15 -0.04 2.34 2.00 1igqA1 GLU 344 HG3 -0.84 0.02 0.03 -0.04 2.34 1.52 1igqA1 ALA 345 H -0.32 0.65 0.38 -0.55 8.40 8.57 1igqA1 ALA 345 HA -0.02 0.13 0.61 -0.75 4.34 4.31 1igqA1 ALA 345 HB3 -0.23 0.02 -0.13 -0.04 1.41 1.04 1igqA1 ASN 346 H -0.07 0.16 0.09 -0.55 8.53 8.17 1igqA1 ASN 346 HA -1.03 0.17 0.78 -0.75 4.76 3.92 1igqA1 ASN 346 HB2 -0.30 0.05 0.13 -0.04 2.88 2.71 1igqA1 ASN 346 HB3 -0.16 -0.05 0.20 -0.04 2.79 2.74 1igqA1 ASN 346 HD21 -0.15 0.03 0.01 -0.04 7.03 6.89 1igqA1 ASN 346 HD22 -0.10 0.01 0.02 -0.04 7.74 7.63 1igqA1 LEU 347 H -0.34 0.69 0.37 -0.55 8.37 8.54 1igqA1 LEU 347 HA -0.11 0.05 0.33 -0.75 4.35 3.86 1igqA1 LEU 347 HB2 -0.13 0.05 0.05 -0.04 1.64 1.57 1igqA1 LEU 347 HB3 -0.08 0.01 0.03 -0.04 1.64 1.55 1igqA1 LEU 347 HG -0.16 -0.01 -0.20 -0.04 1.64 1.23 1igqA1 LEU 347 HD13 -0.08 -0.01 -0.18 -0.04 0.93 0.63 1igqA1 LEU 347 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 1igqA1 ALA 348 H -0.18 0.08 -0.33 -0.55 8.40 7.42 1igqA1 ALA 348 HA -0.06 0.10 0.48 -0.75 4.34 4.11 1igqA1 ALA 348 HB3 -0.08 -0.00 0.05 -0.04 1.41 1.34 1igqA1 ASP 349 H -0.05 0.53 -0.31 -0.55 8.40 8.02 1igqA1 ASP 349 HA 0.01 0.16 0.72 -0.75 4.63 4.76 1igqA1 ASP 349 HB2 0.10 0.07 0.10 -0.04 2.71 2.94 1igqA1 ASP 349 HB3 0.08 -0.07 0.20 -0.04 2.70 2.86 1igqA1 VAL 350 H -0.00 0.49 -0.37 -0.55 8.24 7.82 1igqA1 VAL 350 HA 0.11 0.19 0.91 -0.75 4.13 4.59 1igqA1 VAL 350 HB -0.02 0.10 0.08 -0.04 2.12 2.24 1igqA1 VAL 350 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 1igqA1 VAL 350 HG23 0.01 0.01 -0.28 -0.04 0.95 0.64 1igqA1 LYS 351 H 0.06 0.49 0.28 -0.55 8.42 8.69 1igqA1 LYS 351 HA 0.01 0.15 0.78 -0.75 4.32 4.51 1igqA1 LYS 351 HB2 0.02 0.01 -0.01 -0.04 1.87 1.85 1igqA1 LYS 351 HB3 0.03 -0.08 0.13 -0.04 1.79 1.83 1igqA1 LYS 351 HG2 0.02 0.05 -0.36 -0.04 1.46 1.12 1igqA1 LYS 351 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 1igqA1 LYS 351 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1igqA1 LYS 351 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1igqA1 LYS 351 HE2 0.02 -0.07 -0.11 -0.04 2.99 2.79 1igqA1 LYS 351 HE3 0.02 0.06 -0.12 -0.04 2.99 2.90 1igqA1 LEU 352 H 0.01 0.17 0.16 -0.55 8.37 8.15 1igqA1 LEU 352 HA 0.01 0.08 0.60 -0.75 4.35 4.28 1igqA1 LEU 352 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 1igqA1 LEU 352 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 1igqA1 LEU 352 HG 0.00 -0.00 -0.12 -0.04 1.64 1.48 1igqA1 LEU 352 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 1igqA1 LEU 352 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1igqA1 VAL 353 H 0.02 0.60 0.40 -0.55 8.24 8.71 1igqA1 VAL 353 HA 0.01 0.19 0.93 -0.75 4.13 4.50 1igqA1 VAL 353 HB 0.02 0.02 -0.14 -0.04 2.12 1.99 1igqA1 VAL 353 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.76 1igqA1 VAL 353 HG23 0.03 0.01 -0.32 -0.04 0.95 0.63 1igqA1 ALA 354 H 0.01 0.44 0.34 -0.55 8.40 8.65 1igqA1 ALA 354 HA 0.01 0.11 0.66 -0.75 4.34 4.37 1igqA1 ALA 354 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32 1igqA1 LEU 355 H 0.01 0.25 0.21 -0.55 8.37 8.29 1igqA1 LEU 355 HA 0.01 0.24 1.10 -0.75 4.35 4.94 1igqA1 LEU 355 HB2 0.00 0.00 0.02 -0.04 1.64 1.63 1igqA1 LEU 355 HB3 0.00 -0.01 0.15 -0.04 1.64 1.74 1igqA1 LEU 355 HG 0.00 -0.06 -0.42 -0.04 1.64 1.12 1igqA1 LEU 355 HD13 0.00 0.04 -0.08 -0.04 0.93 0.85 1igqA1 LEU 355 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 1igqA1 ILE 356 H 0.01 0.67 0.32 -0.55 8.25 8.70 1igqA1 ILE 356 HA 0.01 0.13 0.75 -0.75 4.18 4.31 1igqA1 ILE 356 HB 0.01 -0.06 0.27 -0.04 1.89 2.06 1igqA1 ILE 356 HG12 0.01 0.05 0.04 -0.04 1.49 1.54 1igqA1 ILE 356 HG13 0.01 -0.06 -0.13 -0.04 1.21 0.99 1igqA1 ILE 356 HG23 0.01 0.04 -0.05 -0.04 0.93 0.88 1igqA1 ILE 356 HD13 0.01 0.00 -0.02 -0.04 0.88 0.84 1igqA1 GLU 357 H 0.00 0.14 0.02 -0.55 8.60 8.21 1igqA1 GLU 357 HA 0.00 0.01 0.02 -0.75 4.29 3.56 1igqA1 GLU 357 HB2 0.00 -0.04 0.04 -0.04 2.09 2.05 1igqA1 GLU 357 HB3 0.00 0.02 0.04 -0.04 1.99 2.02 1igqA1 GLU 357 HG2 0.00 0.02 -0.29 -0.04 2.34 2.03 1igqA1 GLU 357 HG3 0.00 0.02 -0.06 -0.04 2.34 2.27 1igqA1 GLY 358 H 0.00 0.09 0.06 -0.55 8.43 8.04 1igqA1 GLY 358 HA2 0.00 0.28 0.17 -0.51 4.01 3.95 1igqA1 GLY 358 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67