============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 7 1.040 -25.812 52.587 -9.954 -99.200 -91.000 TRP6 7 1.020 -26.410 50.872 -8.442 -99.200 -91.000 PHE 14 1.000 -19.093 41.914 -9.864 -99.200 -91.000 PHE 17 1.000 -12.809 44.493 -11.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d11G1 ARG 321 HA -0.00 -0.05 0.14 -0.75 4.34 3.67 2d11G1 ARG 321 HB2 0.00 0.00 -0.02 -0.04 1.90 1.84 2d11G1 ARG 321 HB3 -0.00 -0.11 0.10 -0.04 1.80 1.75 2d11G1 ARG 321 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.67 2d11G1 ARG 321 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 2d11G1 ARG 321 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 2d11G1 ARG 321 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2d11G1 ALA 322 H -0.00 0.05 0.08 -0.55 8.40 7.99 2d11G1 ALA 322 HA 0.00 0.17 0.53 -0.75 4.34 4.29 2d11G1 ALA 322 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 2d11G1 PRO 323 HA 0.00 0.05 0.43 -0.51 4.44 4.41 2d11G1 PRO 323 HB2 0.00 -0.01 -0.09 -0.04 2.28 2.14 2d11G1 PRO 323 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 2d11G1 PRO 323 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 2d11G1 PRO 323 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 2d11G1 PRO 323 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 2d11G1 PRO 323 HD3 0.01 0.23 0.25 -0.04 3.65 4.10 2d11G1 GLN 324 H 0.00 0.12 0.17 -0.55 8.47 8.22 2d11G1 GLN 324 HA -0.01 0.17 0.83 -0.75 4.36 4.59 2d11G1 GLN 324 HB2 0.01 0.01 0.12 -0.04 2.15 2.24 2d11G1 GLN 324 HB3 0.01 -0.03 0.02 -0.04 2.02 1.98 2d11G1 GLN 324 HG2 0.01 0.06 0.04 -0.04 2.40 2.47 2d11G1 GLN 324 HG3 0.01 0.00 0.01 -0.04 2.39 2.37 2d11G1 GLN 324 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.91 2d11G1 GLN 324 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 2d11G1 MET 325 H -0.01 0.34 0.23 -0.55 8.47 8.48 2d11G1 MET 325 HA 0.01 0.08 0.49 -0.75 4.52 4.34 2d11G1 MET 325 HB2 -0.01 -0.13 0.11 -0.04 2.15 2.08 2d11G1 MET 325 HB3 -0.01 0.17 -0.13 -0.04 2.03 2.02 2d11G1 MET 325 HG2 -0.05 0.04 -0.23 -0.04 2.63 2.34 2d11G1 MET 325 HG3 -0.07 -0.05 -0.28 -0.04 2.56 2.12 2d11G1 MET 325 HE3 -0.01 0.00 -0.30 -0.04 2.10 1.75 2d11G1 ASP 326 H 0.03 0.12 0.18 -0.55 8.40 8.18 2d11G1 ASP 326 HA 0.17 0.31 1.00 -0.75 4.63 5.36 2d11G1 ASP 326 HB2 0.15 0.06 0.16 -0.04 2.71 3.05 2d11G1 ASP 326 HB3 0.08 0.07 0.08 -0.04 2.70 2.89 2d11G1 TRP 327 H 0.50 0.23 0.18 -0.55 7.97 8.34 2d11G1 TRP 327 HA -0.00 0.09 0.11 -0.75 4.62 4.06 2d11G1 TRP 327 HB2 -0.00 0.01 0.14 -0.04 3.23 3.33 2d11G1 TRP 327 HB3 -0.01 0.06 0.07 -0.04 3.23 3.31 2d11G1 TRP 327 HD1 -0.00 -0.07 0.15 -0.04 7.22 7.25 2d11G1 TRP 327 HE1 -0.01 0.05 0.04 -0.04 10.20 10.24 2d11G1 TRP 327 HE3 -0.02 -0.02 0.03 -0.04 7.59 7.54 2d11G1 TRP 327 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.42 2d11G1 TRP 327 HZ3 -0.03 0.02 0.00 -0.04 7.13 7.08 2d11G1 TRP 327 HH2 -0.02 0.02 0.00 -0.04 7.19 7.15 2d11G1 ASN 328 H 0.15 0.06 -0.26 -0.55 8.53 7.94 2d11G1 ASN 328 HA 0.10 0.16 0.68 -0.75 4.76 4.95 2d11G1 ASN 328 HB2 0.06 -0.03 0.07 -0.04 2.88 2.94 2d11G1 ASN 328 HB3 0.05 0.07 0.02 -0.04 2.79 2.89 2d11G1 ASN 328 HD21 0.05 0.04 -0.00 -0.04 7.03 7.08 2d11G1 ASN 328 HD22 0.06 0.03 0.04 -0.04 7.74 7.83 2d11G1 ARG 329 H 0.04 0.21 0.03 -0.55 8.46 8.19 2d11G1 ARG 329 HA -0.00 0.09 0.53 -0.75 4.34 4.21 2d11G1 ARG 329 HB2 0.01 -0.01 0.11 -0.04 1.90 1.96 2d11G1 ARG 329 HB3 -0.00 0.03 0.13 -0.04 1.80 1.92 2d11G1 ARG 329 HG2 -0.02 0.03 -0.02 -0.04 1.67 1.62 2d11G1 ARG 329 HG3 -0.03 0.00 -0.09 -0.04 1.67 1.52 2d11G1 ARG 329 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 2d11G1 ARG 329 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 2d11G1 LYS 330 H -0.03 0.32 -0.23 -0.55 8.42 7.92 2d11G1 LYS 330 HA -0.07 0.09 0.41 -0.75 4.32 3.99 2d11G1 LYS 330 HB2 -0.22 0.02 0.00 -0.04 1.87 1.64 2d11G1 LYS 330 HB3 -0.27 0.04 -0.08 -0.04 1.79 1.45 2d11G1 LYS 330 HG2 -0.19 0.05 -0.11 -0.04 1.46 1.17 2d11G1 LYS 330 HG3 -0.18 0.01 -0.33 -0.04 1.46 0.92 2d11G1 LYS 330 HD2 -1.03 -0.09 -0.14 -0.04 1.69 0.39 2d11G1 LYS 330 HD3 -0.63 0.03 -0.07 -0.04 1.68 0.98 2d11G1 LYS 330 HE2 -0.23 0.05 -0.06 -0.04 2.99 2.71 2d11G1 LYS 330 HE3 -0.21 0.11 -0.20 -0.04 2.99 2.66 2d11G1 ARG 331 H 0.01 0.37 -0.24 -0.55 8.46 8.05 2d11G1 ARG 331 HA 0.06 0.05 0.39 -0.75 4.34 4.09 2d11G1 ARG 331 HB2 0.06 0.12 0.23 -0.04 1.90 2.27 2d11G1 ARG 331 HB3 0.07 -0.01 0.01 -0.04 1.80 1.83 2d11G1 ARG 331 HG2 0.07 -0.03 0.06 -0.04 1.67 1.73 2d11G1 ARG 331 HG3 0.10 0.15 0.15 -0.04 1.67 2.04 2d11G1 ARG 331 HD2 0.12 -0.02 0.02 -0.04 3.22 3.29 2d11G1 ARG 331 HD3 0.12 -0.03 0.04 -0.04 3.22 3.30 2d11G1 GLU 332 H 0.01 0.37 -0.17 -0.55 8.60 8.27 2d11G1 GLU 332 HA 0.01 0.07 0.47 -0.75 4.29 4.08 2d11G1 GLU 332 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.09 2d11G1 GLU 332 HB3 0.00 0.01 0.10 -0.04 1.99 2.06 2d11G1 GLU 332 HG2 -0.01 0.02 0.18 -0.04 2.34 2.50 2d11G1 GLU 332 HG3 -0.04 0.07 -0.09 -0.04 2.34 2.24 2d11G1 ILE 333 H -0.06 0.49 -0.18 -0.55 8.25 7.96 2d11G1 ILE 333 HA -0.28 0.04 0.55 -0.75 4.18 3.74 2d11G1 ILE 333 HB -0.10 0.11 0.17 -0.04 1.89 2.02 2d11G1 ILE 333 HG12 -0.16 -0.03 0.03 -0.04 1.49 1.29 2d11G1 ILE 333 HG13 -0.09 0.04 0.07 -0.04 1.21 1.18 2d11G1 ILE 333 HG23 -0.40 -0.01 -0.13 -0.04 0.93 0.36 2d11G1 ILE 333 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.70 2d11G1 PHE 334 H 0.08 0.56 -0.10 -0.55 8.34 8.33 2d11G1 PHE 334 HA 0.20 0.01 0.48 -0.75 4.62 4.55 2d11G1 PHE 334 HB2 0.03 0.01 0.10 -0.04 3.15 3.25 2d11G1 PHE 334 HB3 -0.00 0.12 0.14 -0.04 3.06 3.28 2d11G1 PHE 334 HD2 0.10 0.01 -0.05 -0.04 7.28 7.30 2d11G1 PHE 334 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.33 2d11G1 PHE 334 HZ 0.03 -0.02 -0.02 -0.04 7.32 7.27 2d11G1 SER 335 H 0.06 0.49 -0.14 -0.55 8.46 8.33 2d11G1 SER 335 HA -0.06 -0.01 0.36 -0.75 4.49 4.03 2d11G1 SER 335 HB2 -0.02 0.09 0.14 -0.04 3.95 4.12 2d11G1 SER 335 HB3 -0.00 -0.07 0.04 -0.04 3.93 3.86 2d11G1 ASN 336 H -0.16 0.45 -0.24 -0.55 8.53 8.03 2d11G1 ASN 336 HA -0.07 0.00 0.38 -0.75 4.76 4.31 2d11G1 ASN 336 HB2 -0.25 0.07 0.15 -0.04 2.88 2.81 2d11G1 ASN 336 HB3 -0.11 -0.05 0.00 -0.04 2.79 2.58 2d11G1 ASN 336 HD21 -0.07 -0.12 -0.03 -0.04 7.03 6.77 2d11G1 ASN 336 HD22 -0.13 -0.04 -0.02 -0.04 7.74 7.51 2d11G1 PHE 337 H -0.27 0.38 -0.28 -0.55 8.34 7.62 2d11G1 PHE 337 HA -0.06 -0.03 0.09 -0.75 4.62 3.86 2d11G1 PHE 337 HB2 -0.25 0.25 0.08 -0.04 3.15 3.19 2d11G1 PHE 337 HB3 -0.13 -0.07 0.06 -0.04 3.06 2.88 2d11G1 PHE 337 HD2 -0.05 -0.01 0.03 -0.04 7.28 7.21 2d11G1 PHE 337 HE2 0.03 -0.05 -0.06 -0.04 7.38 7.26 2d11G1 PHE 337 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.19