============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 11 0.840 -7.838 9.763 18.399 -99.200 -91.000 TYR 14 0.840 -2.875 13.516 5.537 -99.200 -91.000 PHE 20 1.000 -1.653 8.872 9.990 -99.200 -91.000 PHE 30 1.000 4.250 16.348 15.553 -99.200 -91.000 HIS 58 0.900 5.318 17.046 24.804 -99.200 -91.000 PHE 63 1.000 4.937 8.754 16.214 -99.200 -91.000 PHE 68 1.000 4.788 -0.327 12.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1iC1 THR 301 HA -0.01 -0.03 0.12 -0.75 4.39 3.72 1d1iC1 THR 301 HB -0.01 -0.04 -0.10 -0.04 4.32 4.13 1d1iC1 THR 301 HG23 -0.01 0.02 -0.25 -0.04 1.22 0.94 1d1iC1 PRO 302 HA -0.02 0.04 0.52 -0.51 4.44 4.47 1d1iC1 PRO 302 HB2 -0.02 0.18 -0.03 -0.04 2.28 2.38 1d1iC1 PRO 302 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1d1iC1 PRO 302 HG2 -0.02 0.15 -0.04 -0.04 2.03 2.08 1d1iC1 PRO 302 HG3 -0.01 0.01 0.05 -0.04 2.03 2.04 1d1iC1 PRO 302 HD2 -0.01 -0.03 -0.01 -0.04 3.68 3.59 1d1iC1 PRO 302 HD3 -0.01 0.12 0.07 -0.04 3.65 3.79 1d1iC1 ASP 303 H -0.03 0.08 0.14 -0.55 8.40 8.04 1d1iC1 ASP 303 HA -0.06 0.05 0.45 -0.75 4.63 4.32 1d1iC1 ASP 303 HB2 -0.04 -0.01 0.09 -0.04 2.71 2.71 1d1iC1 ASP 303 HB3 -0.05 0.01 -0.14 -0.04 2.70 2.48 1d1iC1 CYS 304 H -0.09 0.61 0.41 -0.55 8.50 8.89 1d1iC1 CYS 304 HA -0.05 0.17 0.88 -0.75 4.58 4.83 1d1iC1 CYS 304 HB2 -0.07 0.09 0.02 -0.04 2.97 2.96 1d1iC1 CYS 304 HB3 -0.12 0.08 0.11 -0.04 2.97 2.99 1d1iC1 VAL 305 H -0.12 0.32 0.31 -0.55 8.24 8.20 1d1iC1 VAL 305 HA -0.07 0.20 0.83 -0.75 4.13 4.34 1d1iC1 VAL 305 HB -0.09 0.01 -0.19 -0.04 2.12 1.80 1d1iC1 VAL 305 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 1d1iC1 VAL 305 HG23 -0.16 -0.01 -0.10 -0.04 0.95 0.64 1d1iC1 THR 306 H -0.06 0.26 0.17 -0.55 8.28 8.10 1d1iC1 THR 306 HA -0.09 0.37 1.00 -0.75 4.39 4.91 1d1iC1 THR 306 HB -0.05 -0.02 0.08 -0.04 4.32 4.29 1d1iC1 THR 306 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 1d1iC1 GLY 307 H -0.07 0.65 0.34 -0.55 8.43 8.81 1d1iC1 GLY 307 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 1d1iC1 GLY 307 HA3 -0.05 0.06 0.69 -0.51 4.01 4.21 1d1iC1 LYS 308 H -0.02 0.10 0.18 -0.55 8.42 8.12 1d1iC1 LYS 308 HA -0.01 0.31 0.71 -0.75 4.32 4.58 1d1iC1 LYS 308 HB2 -0.01 -0.07 0.10 -0.04 1.87 1.85 1d1iC1 LYS 308 HB3 0.01 0.13 0.05 -0.04 1.79 1.93 1d1iC1 LYS 308 HG2 0.00 0.22 -0.17 -0.04 1.46 1.47 1d1iC1 LYS 308 HG3 -0.01 -0.18 -0.00 -0.04 1.46 1.23 1d1iC1 LYS 308 HD2 0.00 -0.07 0.01 -0.04 1.69 1.60 1d1iC1 LYS 308 HD3 0.01 0.11 0.00 -0.04 1.68 1.76 1d1iC1 LYS 308 HE2 0.00 -0.12 -0.03 -0.04 2.99 2.80 1d1iC1 LYS 308 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1d1iC1 VAL 309 H 0.01 0.23 0.10 -0.55 8.24 8.03 1d1iC1 VAL 309 HA -0.06 0.11 0.67 -0.75 4.13 4.10 1d1iC1 VAL 309 HB 0.04 0.01 0.11 -0.04 2.12 2.24 1d1iC1 VAL 309 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1d1iC1 VAL 309 HG23 0.03 0.01 -0.07 -0.04 0.95 0.88 1d1iC1 GLU 310 H -0.11 0.63 0.36 -0.55 8.60 8.94 1d1iC1 GLU 310 HA 0.01 0.10 0.55 -0.75 4.29 4.20 1d1iC1 GLU 310 HB2 -0.15 -0.05 0.05 -0.04 2.09 1.90 1d1iC1 GLU 310 HB3 0.06 -0.04 0.02 -0.04 1.99 1.99 1d1iC1 GLU 310 HG2 -0.07 0.10 0.07 -0.04 2.34 2.41 1d1iC1 GLU 310 HG3 -0.05 0.00 -0.05 -0.04 2.34 2.21 1d1iC1 TYR 311 H -0.26 0.23 0.22 -0.55 8.29 7.94 1d1iC1 TYR 311 HA 0.01 0.14 0.28 -0.75 4.56 4.24 1d1iC1 TYR 311 HB2 -0.01 0.04 0.13 -0.04 3.06 3.18 1d1iC1 TYR 311 HB3 0.00 0.15 0.06 -0.04 2.98 3.15 1d1iC1 TYR 311 HD2 -0.02 0.06 -0.37 -0.04 7.15 6.78 1d1iC1 TYR 311 HE2 -0.01 -0.00 -0.18 -0.04 6.85 6.61 1d1iC1 THR 312 H 0.15 0.25 0.18 -0.55 8.28 8.31 1d1iC1 THR 312 HA -0.09 0.30 0.92 -0.75 4.39 4.76 1d1iC1 THR 312 HB -0.56 -0.01 0.05 -0.04 4.32 3.76 1d1iC1 THR 312 HG23 0.15 -0.01 -0.18 -0.04 1.22 1.14 1d1iC1 LYS 313 H -0.52 0.54 0.28 -0.55 8.42 8.16 1d1iC1 LYS 313 HA -0.03 0.13 0.84 -0.75 4.32 4.50 1d1iC1 LYS 313 HB2 0.05 0.08 -0.25 -0.04 1.87 1.70 1d1iC1 LYS 313 HB3 -0.01 -0.07 -0.06 -0.04 1.79 1.61 1d1iC1 LYS 313 HG2 -0.01 -0.06 -0.49 -0.04 1.46 0.86 1d1iC1 LYS 313 HG3 0.01 0.06 -0.02 -0.04 1.46 1.48 1d1iC1 LYS 313 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 1d1iC1 LYS 313 HD3 0.02 -0.05 -0.13 -0.04 1.68 1.47 1d1iC1 LYS 313 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1d1iC1 LYS 313 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 1d1iC1 TYR 314 H 0.15 0.20 0.16 -0.55 8.29 8.24 1d1iC1 TYR 314 HA 0.16 0.18 0.88 -0.75 4.56 5.02 1d1iC1 TYR 314 HB2 0.21 -0.02 0.07 -0.04 3.06 3.28 1d1iC1 TYR 314 HB3 0.09 -0.01 0.11 -0.04 2.98 3.13 1d1iC1 TYR 314 HD2 0.20 -0.05 -0.17 -0.04 7.15 7.09 1d1iC1 TYR 314 HE2 0.06 -0.01 -0.01 -0.04 6.85 6.84 1d1iC1 ASN 315 H -0.31 0.62 0.24 -0.55 8.53 8.54 1d1iC1 ASN 315 HA 0.02 0.21 0.72 -0.75 4.76 4.95 1d1iC1 ASN 315 HB2 -0.11 -0.04 -0.07 -0.04 2.88 2.61 1d1iC1 ASN 315 HB3 -0.07 -0.09 -0.01 -0.04 2.79 2.58 1d1iC1 ASN 315 HD21 -0.02 0.01 -0.26 -0.04 7.03 6.72 1d1iC1 ASN 315 HD22 -0.06 -0.09 -0.42 -0.04 7.74 7.13 1d1iC1 ASP 316 H 0.01 0.17 0.14 -0.55 8.40 8.18 1d1iC1 ASP 316 HA 0.09 0.12 0.22 -0.75 4.63 4.31 1d1iC1 ASP 316 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 1d1iC1 ASP 316 HB3 0.00 -0.01 0.07 -0.04 2.70 2.72 1d1iC1 ASP 317 H -0.04 0.01 -0.32 -0.55 8.40 7.50 1d1iC1 ASP 317 HA 0.00 0.24 0.80 -0.75 4.63 4.91 1d1iC1 ASP 317 HB2 -0.04 0.05 0.15 -0.04 2.71 2.84 1d1iC1 ASP 317 HB3 -0.04 0.01 0.02 -0.04 2.70 2.65 1d1iC1 ASP 318 H -0.04 0.50 -0.33 -0.55 8.40 7.99 1d1iC1 ASP 318 HA -0.31 0.08 0.32 -0.75 4.63 3.96 1d1iC1 ASP 318 HB2 0.01 0.20 0.04 -0.04 2.71 2.91 1d1iC1 ASP 318 HB3 0.03 -0.07 0.19 -0.04 2.70 2.81 1d1iC1 THR 319 H -0.11 -0.09 -0.49 -0.55 8.28 7.04 1d1iC1 THR 319 HA -0.01 0.23 0.86 -0.75 4.39 4.71 1d1iC1 THR 319 HB 0.20 0.03 -0.06 -0.04 4.32 4.45 1d1iC1 THR 319 HG23 -0.00 0.02 -0.09 -0.04 1.22 1.11 1d1iC1 PHE 320 H 0.16 0.45 0.28 -0.55 8.34 8.68 1d1iC1 PHE 320 HA -0.07 0.27 1.06 -0.75 4.62 5.13 1d1iC1 PHE 320 HB2 -0.07 0.03 -0.21 -0.04 3.15 2.86 1d1iC1 PHE 320 HB3 -0.00 -0.05 0.07 -0.04 3.06 3.03 1d1iC1 PHE 320 HD2 0.08 -0.02 -0.15 -0.04 7.28 7.15 1d1iC1 PHE 320 HE2 0.17 -0.02 -0.14 -0.04 7.38 7.35 1d1iC1 PHE 320 HZ 0.12 -0.00 -0.10 -0.04 7.32 7.30 1d1iC1 THR 321 H -0.27 0.67 0.34 -0.55 8.28 8.48 1d1iC1 THR 321 HA 0.13 0.29 1.11 -0.75 4.39 5.17 1d1iC1 THR 321 HB -0.03 -0.05 0.05 -0.04 4.32 4.25 1d1iC1 THR 321 HG23 0.07 0.00 -0.24 -0.04 1.22 1.01 1d1iC1 VAL 322 H 0.10 0.72 0.41 -0.55 8.24 8.92 1d1iC1 VAL 322 HA -0.11 0.25 0.99 -0.75 4.13 4.50 1d1iC1 VAL 322 HB 0.16 -0.02 -0.15 -0.04 2.12 2.06 1d1iC1 VAL 322 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 1d1iC1 VAL 322 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 1d1iC1 LYS 323 H -0.36 0.52 0.27 -0.55 8.42 8.30 1d1iC1 LYS 323 HA -0.24 0.31 1.03 -0.75 4.32 4.67 1d1iC1 LYS 323 HB2 -0.95 -0.02 -0.04 -0.04 1.87 0.81 1d1iC1 LYS 323 HB3 -1.16 -0.12 0.16 -0.04 1.79 0.63 1d1iC1 LYS 323 HG2 -0.26 -0.03 -0.13 -0.04 1.46 1.01 1d1iC1 LYS 323 HG3 -0.20 0.07 -0.41 -0.04 1.46 0.88 1d1iC1 LYS 323 HD2 -0.11 0.04 -0.52 -0.04 1.69 1.06 1d1iC1 LYS 323 HD3 -0.01 -0.05 -0.19 -0.04 1.68 1.39 1d1iC1 LYS 323 HE2 -0.04 0.19 -0.32 -0.04 2.99 2.77 1d1iC1 LYS 323 HE3 0.01 -0.03 -0.34 -0.04 2.99 2.59 1d1iC1 VAL 324 H -0.15 0.59 0.12 -0.55 8.24 8.25 1d1iC1 VAL 324 HA -0.11 0.26 0.83 -0.75 4.13 4.36 1d1iC1 VAL 324 HB -0.16 -0.04 -0.11 -0.04 2.12 1.77 1d1iC1 VAL 324 HG13 -0.10 0.04 -0.42 -0.04 0.97 0.44 1d1iC1 VAL 324 HG23 -0.14 -0.01 -0.34 -0.04 0.95 0.42 1d1iC1 GLY 325 H -0.06 0.20 0.07 -0.55 8.43 8.09 1d1iC1 GLY 325 HA2 -0.04 0.06 0.37 -0.51 4.01 3.89 1d1iC1 GLY 325 HA3 -0.05 0.01 0.46 -0.51 4.01 3.92 1d1iC1 ASP 326 H -0.04 0.14 0.19 -0.55 8.40 8.15 1d1iC1 ASP 326 HA -0.01 0.19 0.69 -0.75 4.63 4.74 1d1iC1 ASP 326 HB2 -0.00 -0.00 0.16 -0.04 2.71 2.82 1d1iC1 ASP 326 HB3 -0.01 -0.01 0.00 -0.04 2.70 2.64 1d1iC1 LYS 327 H -0.06 0.52 -0.19 -0.55 8.42 8.14 1d1iC1 LYS 327 HA -0.01 0.18 1.05 -0.75 4.32 4.79 1d1iC1 LYS 327 HB2 -0.07 0.02 -0.09 -0.04 1.87 1.69 1d1iC1 LYS 327 HB3 -0.04 0.05 -0.25 -0.04 1.79 1.52 1d1iC1 LYS 327 HG2 -0.03 -0.13 -0.35 -0.04 1.46 0.92 1d1iC1 LYS 327 HG3 -0.05 0.03 -0.21 -0.04 1.46 1.19 1d1iC1 LYS 327 HD2 -0.01 -0.05 -0.37 -0.04 1.69 1.22 1d1iC1 LYS 327 HD3 0.01 0.03 -0.16 -0.04 1.68 1.51 1d1iC1 LYS 327 HE2 -0.01 0.04 -0.26 -0.04 2.99 2.71 1d1iC1 LYS 327 HE3 0.03 0.05 -0.15 -0.04 2.99 2.87 1d1iC1 GLU 328 H 0.01 0.13 0.18 -0.55 8.60 8.37 1d1iC1 GLU 328 HA -0.06 0.28 0.88 -0.75 4.29 4.64 1d1iC1 GLU 328 HB2 0.05 -0.01 0.10 -0.04 2.09 2.19 1d1iC1 GLU 328 HB3 0.07 -0.09 0.09 -0.04 1.99 2.02 1d1iC1 GLU 328 HG2 0.05 0.07 -0.10 -0.04 2.34 2.32 1d1iC1 GLU 328 HG3 0.05 0.01 -0.09 -0.04 2.34 2.26 1d1iC1 LEU 329 H 0.02 0.71 0.37 -0.55 8.37 8.93 1d1iC1 LEU 329 HA 0.12 0.21 0.96 -0.75 4.35 4.88 1d1iC1 LEU 329 HB2 -0.07 -0.06 -0.02 -0.04 1.64 1.45 1d1iC1 LEU 329 HB3 0.25 0.05 -0.04 -0.04 1.64 1.86 1d1iC1 LEU 329 HG -0.10 -0.00 -0.19 -0.04 1.64 1.30 1d1iC1 LEU 329 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.77 1d1iC1 LEU 329 HD23 -0.19 -0.03 -0.25 -0.04 0.89 0.39 1d1iC1 PHE 330 H 0.03 0.63 0.27 -0.55 8.34 8.71 1d1iC1 PHE 330 HA 0.11 0.31 1.22 -0.75 4.62 5.50 1d1iC1 PHE 330 HB2 -0.02 -0.05 -0.13 -0.04 3.15 2.92 1d1iC1 PHE 330 HB3 0.02 -0.03 -0.21 -0.04 3.06 2.80 1d1iC1 PHE 330 HD2 -0.02 0.03 -0.37 -0.04 7.28 6.87 1d1iC1 PHE 330 HE2 -0.02 0.07 -0.09 -0.04 7.38 7.30 1d1iC1 PHE 330 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 1d1iC1 THR 331 H 0.01 0.58 0.39 -0.55 8.28 8.71 1d1iC1 THR 331 HA -0.65 0.18 1.09 -0.75 4.39 4.25 1d1iC1 THR 331 HB -1.91 0.06 -0.11 -0.04 4.32 2.32 1d1iC1 THR 331 HG23 -0.10 0.03 -0.01 -0.04 1.22 1.10 1d1iC1 ASN 332 H -0.15 0.22 0.19 -0.55 8.53 8.24 1d1iC1 ASN 332 HA 0.04 0.19 0.84 -0.75 4.76 5.08 1d1iC1 ASN 332 HB2 0.03 0.05 0.17 -0.04 2.88 3.09 1d1iC1 ASN 332 HB3 0.13 0.00 0.06 -0.04 2.79 2.94 1d1iC1 ASN 332 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.99 1d1iC1 ASN 332 HD22 0.04 0.03 0.02 -0.04 7.74 7.78 1d1iC1 ARG 333 H -0.13 0.09 -0.14 -0.55 8.46 7.73 1d1iC1 ARG 333 HA -0.04 0.15 0.75 -0.75 4.34 4.44 1d1iC1 ARG 333 HB2 -0.08 -0.00 0.20 -0.04 1.90 1.99 1d1iC1 ARG 333 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.82 1d1iC1 ARG 333 HG2 -0.13 -0.04 0.14 -0.04 1.67 1.60 1d1iC1 ARG 333 HG3 -0.06 0.08 0.13 -0.04 1.67 1.77 1d1iC1 ARG 333 HD2 -0.03 0.02 0.05 -0.04 3.22 3.22 1d1iC1 ARG 333 HD3 -0.04 0.04 -0.12 -0.04 3.22 3.06 1d1iC1 ALA 334 H -0.02 0.28 0.18 -0.55 8.40 8.29 1d1iC1 ALA 334 HA -0.04 0.13 0.40 -0.75 4.34 4.07 1d1iC1 ALA 334 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 1d1iC1 ASN 335 H -0.02 0.10 -0.20 -0.55 8.53 7.86 1d1iC1 ASN 335 HA -0.03 0.07 0.26 -0.75 4.76 4.31 1d1iC1 ASN 335 HB2 -0.01 0.00 0.02 -0.04 2.88 2.85 1d1iC1 ASN 335 HB3 -0.01 0.04 0.03 -0.04 2.79 2.80 1d1iC1 ASN 335 HD21 -0.01 0.03 0.02 -0.04 7.03 7.04 1d1iC1 ASN 335 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 1d1iC1 LEU 336 H -0.03 0.37 -0.42 -0.55 8.37 7.75 1d1iC1 LEU 336 HA 0.04 0.08 0.48 -0.75 4.35 4.20 1d1iC1 LEU 336 HB2 -0.01 0.18 0.09 -0.04 1.64 1.85 1d1iC1 LEU 336 HB3 0.11 -0.02 0.00 -0.04 1.64 1.69 1d1iC1 LEU 336 HG 0.06 -0.06 -0.03 -0.04 1.64 1.57 1d1iC1 LEU 336 HD13 0.05 0.04 -0.03 -0.04 0.93 0.95 1d1iC1 LEU 336 HD23 0.26 0.01 -0.04 -0.04 0.89 1.08 1d1iC1 GLN 337 H -0.16 0.58 -0.23 -0.55 8.47 8.11 1d1iC1 GLN 337 HA -0.96 0.03 0.16 -0.75 4.36 2.84 1d1iC1 GLN 337 HB2 -0.21 0.05 0.18 -0.04 2.15 2.13 1d1iC1 GLN 337 HB3 -0.56 -0.02 0.02 -0.04 2.02 1.42 1d1iC1 GLN 337 HG2 -0.71 -0.04 -0.04 -0.04 2.40 1.56 1d1iC1 GLN 337 HG3 -0.23 0.03 0.07 -0.04 2.39 2.22 1d1iC1 GLN 337 HE21 0.00 0.08 0.03 -0.04 6.97 7.04 1d1iC1 GLN 337 HE22 -0.05 -0.02 -0.09 -0.04 7.69 7.49 1d1iC1 SER 338 H -0.12 0.22 -0.05 -0.55 8.46 7.97 1d1iC1 SER 338 HA -0.06 0.06 0.30 -0.75 4.49 4.03 1d1iC1 SER 338 HB2 -0.04 0.02 0.02 -0.04 3.95 3.91 1d1iC1 SER 338 HB3 -0.05 0.01 0.07 -0.04 3.93 3.93 1d1iC1 LEU 339 H -0.06 0.21 -0.29 -0.55 8.37 7.69 1d1iC1 LEU 339 HA -0.13 0.04 0.43 -0.75 4.35 3.93 1d1iC1 LEU 339 HB2 0.07 0.08 0.09 -0.04 1.64 1.84 1d1iC1 LEU 339 HB3 -0.36 -0.01 0.01 -0.04 1.64 1.24 1d1iC1 LEU 339 HG -0.05 0.22 0.11 -0.04 1.64 1.88 1d1iC1 LEU 339 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1d1iC1 LEU 339 HD23 -0.15 -0.02 -0.02 -0.04 0.89 0.66 1d1iC1 LEU 340 H 0.08 0.71 -0.10 -0.55 8.37 8.51 1d1iC1 LEU 340 HA 0.32 0.03 0.44 -0.75 4.35 4.37 1d1iC1 LEU 340 HB2 0.23 0.12 0.06 -0.04 1.64 2.01 1d1iC1 LEU 340 HB3 0.35 -0.04 -0.09 -0.04 1.64 1.82 1d1iC1 LEU 340 HG 0.33 -0.01 -0.05 -0.04 1.64 1.87 1d1iC1 LEU 340 HD13 0.41 -0.01 -0.18 -0.04 0.93 1.11 1d1iC1 LEU 340 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.91 1d1iC1 LEU 341 H 0.07 0.57 -0.08 -0.55 8.37 8.38 1d1iC1 LEU 341 HA 0.18 0.02 0.46 -0.75 4.35 4.26 1d1iC1 LEU 341 HB2 0.17 0.03 0.08 -0.04 1.64 1.87 1d1iC1 LEU 341 HB3 0.06 0.05 0.09 -0.04 1.64 1.80 1d1iC1 LEU 341 HG 0.09 -0.02 -0.07 -0.04 1.64 1.60 1d1iC1 LEU 341 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 1d1iC1 LEU 341 HD23 0.09 -0.00 -0.04 -0.04 0.89 0.90 1d1iC1 SER 342 H 0.02 0.64 -0.13 -0.55 8.46 8.44 1d1iC1 SER 342 HA 0.02 -0.00 0.41 -0.75 4.49 4.17 1d1iC1 SER 342 HB2 -0.05 0.13 0.16 -0.04 3.95 4.15 1d1iC1 SER 342 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.82 1d1iC1 ALA 343 H 0.09 0.51 -0.17 -0.55 8.40 8.28 1d1iC1 ALA 343 HA 0.08 -0.02 0.38 -0.75 4.34 4.03 1d1iC1 ALA 343 HB3 0.25 0.03 0.05 -0.04 1.41 1.70 1d1iC1 GLN 344 H 0.11 0.52 -0.20 -0.55 8.47 8.36 1d1iC1 GLN 344 HA 0.06 0.01 0.49 -0.75 4.36 4.17 1d1iC1 GLN 344 HB2 0.11 -0.04 0.07 -0.04 2.15 2.25 1d1iC1 GLN 344 HB3 0.10 0.12 0.19 -0.04 2.02 2.39 1d1iC1 GLN 344 HG2 0.07 0.02 -0.26 -0.04 2.40 2.19 1d1iC1 GLN 344 HG3 0.06 0.15 -0.05 -0.04 2.39 2.51 1d1iC1 GLN 344 HE21 0.11 -0.15 -0.03 -0.04 6.97 6.85 1d1iC1 GLN 344 HE22 0.08 0.13 -0.12 -0.04 7.69 7.74 1d1iC1 ILE 345 H 0.06 0.57 -0.03 -0.55 8.25 8.31 1d1iC1 ILE 345 HA 0.04 0.02 0.41 -0.75 4.18 3.89 1d1iC1 ILE 345 HB 0.03 0.06 0.17 -0.04 1.89 2.11 1d1iC1 ILE 345 HG12 0.04 -0.04 0.03 -0.04 1.49 1.49 1d1iC1 ILE 345 HG13 0.06 0.07 0.07 -0.04 1.21 1.36 1d1iC1 ILE 345 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1d1iC1 ILE 345 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.78 1d1iC1 THR 346 H 0.04 0.51 -0.16 -0.55 8.28 8.13 1d1iC1 THR 346 HA 0.02 0.13 0.61 -0.75 4.39 4.40 1d1iC1 THR 346 HB 0.02 -0.05 0.11 -0.04 4.32 4.35 1d1iC1 THR 346 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1d1iC1 GLY 347 H 0.04 0.37 -0.34 -0.55 8.43 7.95 1d1iC1 GLY 347 HA2 0.03 0.02 0.33 -0.51 4.01 3.87 1d1iC1 GLY 347 HA3 0.02 0.00 0.39 -0.51 4.01 3.91 1d1iC1 MET 348 H 0.05 0.31 0.01 -0.55 8.47 8.29 1d1iC1 MET 348 HA 0.04 0.10 0.44 -0.75 4.52 4.34 1d1iC1 MET 348 HB2 0.12 -0.11 0.04 -0.04 2.15 2.16 1d1iC1 MET 348 HB3 0.11 0.11 0.03 -0.04 2.03 2.24 1d1iC1 MET 348 HG2 0.05 0.02 -0.04 -0.04 2.63 2.62 1d1iC1 MET 348 HG3 0.05 0.00 -0.06 -0.04 2.56 2.52 1d1iC1 MET 348 HE3 0.06 -0.01 -0.11 -0.04 2.10 2.00 1d1iC1 THR 349 H 0.03 0.30 0.18 -0.55 8.28 8.24 1d1iC1 THR 349 HA -0.01 0.13 0.60 -0.75 4.39 4.36 1d1iC1 THR 349 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 1d1iC1 THR 349 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 1d1iC1 VAL 350 H -0.05 0.67 0.30 -0.55 8.24 8.61 1d1iC1 VAL 350 HA -0.12 0.35 1.21 -0.75 4.13 4.82 1d1iC1 VAL 350 HB -0.30 -0.01 -0.03 -0.04 2.12 1.74 1d1iC1 VAL 350 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.70 1d1iC1 VAL 350 HG23 -0.12 0.01 -0.16 -0.04 0.95 0.63 1d1iC1 THR 351 H -0.20 0.50 0.32 -0.55 8.28 8.36 1d1iC1 THR 351 HA -0.13 0.30 1.06 -0.75 4.39 4.86 1d1iC1 THR 351 HB -0.10 -0.07 0.10 -0.04 4.32 4.20 1d1iC1 THR 351 HG23 -0.09 0.00 -0.21 -0.04 1.22 0.89 1d1iC1 ILE 352 H -0.19 0.60 0.30 -0.55 8.25 8.42 1d1iC1 ILE 352 HA -0.27 0.28 1.10 -0.75 4.18 4.53 1d1iC1 ILE 352 HB -0.34 -0.06 0.10 -0.04 1.89 1.54 1d1iC1 ILE 352 HG12 -0.64 0.05 -0.15 -0.04 1.49 0.71 1d1iC1 ILE 352 HG13 -0.36 -0.07 -0.35 -0.04 1.21 0.40 1d1iC1 ILE 352 HG23 -0.67 0.01 -0.21 -0.04 0.93 0.02 1d1iC1 ILE 352 HD13 -0.63 -0.00 -0.18 -0.04 0.88 0.02 1d1iC1 LYS 353 H -0.10 0.60 0.21 -0.55 8.42 8.57 1d1iC1 LYS 353 HA -0.07 0.18 0.91 -0.75 4.32 4.58 1d1iC1 LYS 353 HB2 -0.03 -0.13 -0.01 -0.04 1.87 1.66 1d1iC1 LYS 353 HB3 -0.03 0.12 -0.36 -0.04 1.79 1.48 1d1iC1 LYS 353 HG2 -0.05 0.03 -0.42 -0.04 1.46 0.98 1d1iC1 LYS 353 HG3 -0.07 -0.14 -0.44 -0.04 1.46 0.77 1d1iC1 LYS 353 HD2 -0.05 -0.08 -0.18 -0.04 1.69 1.35 1d1iC1 LYS 353 HD3 -0.03 -0.07 -0.15 -0.04 1.68 1.39 1d1iC1 LYS 353 HE2 -0.02 -0.08 -0.07 -0.04 2.99 2.78 1d1iC1 LYS 353 HE3 -0.02 0.38 -0.03 -0.04 2.99 3.27 1d1iC1 THR 354 H -0.05 0.58 0.12 -0.55 8.28 8.39 1d1iC1 THR 354 HA -0.01 0.02 0.59 -0.75 4.39 4.23 1d1iC1 THR 354 HB 0.02 0.03 -0.09 -0.04 4.32 4.24 1d1iC1 THR 354 HG23 -0.08 0.00 -0.37 -0.04 1.22 0.73 1d1iC1 ASN 355 H -0.02 0.13 0.15 -0.55 8.53 8.25 1d1iC1 ASN 355 HA -0.01 0.20 0.72 -0.75 4.76 4.92 1d1iC1 ASN 355 HB2 -0.00 -0.03 0.13 -0.04 2.88 2.93 1d1iC1 ASN 355 HB3 0.01 0.02 0.10 -0.04 2.79 2.88 1d1iC1 ASN 355 HD21 -0.00 0.05 0.02 -0.04 7.03 7.05 1d1iC1 ASN 355 HD22 -0.00 -0.02 0.04 -0.04 7.74 7.72 1d1iC1 ALA 356 H -0.05 0.11 -0.14 -0.55 8.40 7.76 1d1iC1 ALA 356 HA 0.02 0.17 0.65 -0.75 4.34 4.42 1d1iC1 ALA 356 HB3 -0.12 0.04 0.18 -0.04 1.41 1.47 1d1iC1 CYS 357 H -0.02 0.36 -0.41 -0.55 8.50 7.89 1d1iC1 CYS 357 HA -0.12 0.10 0.56 -0.75 4.58 4.36 1d1iC1 CYS 357 HB2 -0.04 0.13 -0.06 -0.04 2.97 2.95 1d1iC1 CYS 357 HB3 -0.01 0.01 0.15 -0.04 2.97 3.08 1d1iC1 HIS 358 H -0.29 0.56 0.14 -0.55 8.41 8.27 1d1iC1 HIS 358 HA 0.01 0.10 0.54 -0.75 4.63 4.52 1d1iC1 HIS 358 HB2 0.02 -0.00 0.03 -0.04 3.26 3.26 1d1iC1 HIS 358 HB3 0.01 0.09 -0.18 -0.04 3.20 3.08 1d1iC1 HIS 358 HD2 0.02 0.02 -0.29 -0.04 6.97 6.67 1d1iC1 HIS 358 HE1 0.07 0.01 -0.16 -0.04 7.75 7.62 1d1iC1 ASN 359 H 0.13 0.13 0.15 -0.55 8.53 8.39 1d1iC1 ASN 359 HA 0.07 0.07 0.55 -0.75 4.76 4.69 1d1iC1 ASN 359 HB2 0.08 -0.00 0.21 -0.04 2.88 3.13 1d1iC1 ASN 359 HB3 0.08 0.03 0.05 -0.04 2.79 2.91 1d1iC1 ASN 359 HD21 0.03 0.23 0.16 -0.04 7.03 7.40 1d1iC1 ASN 359 HD22 0.04 -0.03 0.12 -0.04 7.74 7.84 1d1iC1 GLY 360 H 0.11 0.71 0.42 -0.55 8.43 9.12 1d1iC1 GLY 360 HA2 0.18 -0.06 0.29 -0.51 4.01 3.90 1d1iC1 GLY 360 HA3 0.17 0.08 0.57 -0.51 4.01 4.31 1d1iC1 GLY 361 H -0.00 0.45 0.09 -0.55 8.43 8.42 1d1iC1 GLY 361 HA2 -0.00 -0.01 0.50 -0.51 4.01 3.99 1d1iC1 GLY 361 HA3 -0.41 0.31 0.44 -0.51 4.01 3.83 1d1iC1 GLY 362 H -0.12 0.06 0.25 -0.55 8.43 8.07 1d1iC1 GLY 362 HA2 -1.27 0.29 0.83 -0.51 4.01 3.34 1d1iC1 GLY 362 HA3 -0.67 -0.05 0.38 -0.51 4.01 3.16 1d1iC1 PHE 363 H -0.65 0.53 0.45 -0.55 8.34 8.12 1d1iC1 PHE 363 HA -0.16 0.07 0.74 -0.75 4.62 4.52 1d1iC1 PHE 363 HB2 -0.12 0.06 0.08 -0.04 3.15 3.12 1d1iC1 PHE 363 HB3 -0.16 0.08 -0.30 -0.04 3.06 2.63 1d1iC1 PHE 363 HD2 -0.14 0.01 -0.37 -0.04 7.28 6.74 1d1iC1 PHE 363 HE2 -0.03 0.02 -0.38 -0.04 7.38 6.95 1d1iC1 PHE 363 HZ 0.05 0.00 -0.21 -0.04 7.32 7.11 1d1iC1 SER 364 H 0.06 0.10 0.28 -0.55 8.46 8.35 1d1iC1 SER 364 HA -0.17 0.10 0.60 -0.75 4.49 4.27 1d1iC1 SER 364 HB2 -0.04 -0.00 0.15 -0.04 3.95 4.02 1d1iC1 SER 364 HB3 -0.10 -0.00 0.06 -0.04 3.93 3.85 1d1iC1 GLU 365 H 0.13 0.11 0.27 -0.55 8.60 8.56 1d1iC1 GLU 365 HA 0.05 0.21 0.90 -0.75 4.29 4.69 1d1iC1 GLU 365 HB2 0.01 0.13 0.21 -0.04 2.09 2.40 1d1iC1 GLU 365 HB3 -0.00 0.05 -0.00 -0.04 1.99 2.00 1d1iC1 GLU 365 HG2 0.02 0.05 -0.07 -0.04 2.34 2.29 1d1iC1 GLU 365 HG3 0.02 -0.15 -0.02 -0.04 2.34 2.14 1d1iC1 VAL 366 H -0.01 0.32 0.24 -0.55 8.24 8.24 1d1iC1 VAL 366 HA -0.20 0.32 1.14 -0.75 4.13 4.63 1d1iC1 VAL 366 HB -0.38 -0.04 -0.10 -0.04 2.12 1.56 1d1iC1 VAL 366 HG13 -0.63 0.01 -0.22 -0.04 0.97 0.09 1d1iC1 VAL 366 HG23 0.11 0.01 -0.36 -0.04 0.95 0.67 1d1iC1 ILE 367 H -0.25 0.60 0.35 -0.55 8.25 8.39 1d1iC1 ILE 367 HA -0.07 0.14 0.84 -0.75 4.18 4.33 1d1iC1 ILE 367 HB -0.10 -0.07 0.13 -0.04 1.89 1.81 1d1iC1 ILE 367 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.41 1d1iC1 ILE 367 HG13 -0.07 -0.07 -0.26 -0.04 1.21 0.77 1d1iC1 ILE 367 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.71 1d1iC1 ILE 367 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.72 1d1iC1 PHE 368 H 0.17 0.20 0.14 -0.55 8.34 8.30 1d1iC1 PHE 368 HA -0.01 0.22 0.90 -0.75 4.62 4.98 1d1iC1 PHE 368 HB2 0.00 -0.02 0.14 -0.04 3.15 3.22 1d1iC1 PHE 368 HB3 0.00 0.04 -0.01 -0.04 3.06 3.06 1d1iC1 PHE 368 HD2 0.01 0.02 -0.04 -0.04 7.28 7.23 1d1iC1 PHE 368 HE2 0.03 0.01 -0.16 -0.04 7.38 7.22 1d1iC1 PHE 368 HZ 0.05 -0.04 -0.16 -0.04 7.32 7.12 1d1iC1 ARG 369 H 0.07 0.76 0.17 -0.55 8.46 8.91 1d1iC1 ARG 369 HA 0.06 0.25 0.80 -0.75 4.34 4.71 1d1iC1 ARG 369 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 1d1iC1 ARG 369 HB3 0.02 0.01 0.05 -0.04 1.80 1.84 1d1iC1 ARG 369 HG2 0.02 0.04 -0.17 -0.04 1.67 1.51 1d1iC1 ARG 369 HG3 0.00 -0.04 -0.41 -0.04 1.67 1.18 1d1iC1 ARG 369 HD2 -0.02 -0.01 -0.14 -0.04 3.22 3.01 1d1iC1 ARG 369 HD3 -0.00 0.00 -0.06 -0.04 3.22 3.12