============================================================================= 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 40.063 51.948 121.583 -99.200 -91.000 TRP6 7 1.020 39.098 50.360 120.131 -99.200 -91.000 PHE 14 1.000 27.721 51.581 121.999 -99.200 -91.000 PHE 17 1.000 26.225 57.711 123.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d11H1 ARG 321 HA -0.00 -0.06 0.15 -0.75 4.34 3.67 2d11H1 ARG 321 HB2 0.00 0.00 0.00 -0.04 1.90 1.86 2d11H1 ARG 321 HB3 -0.00 -0.06 0.07 -0.04 1.80 1.76 2d11H1 ARG 321 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.67 2d11H1 ARG 321 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.66 2d11H1 ARG 321 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 2d11H1 ARG 321 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2d11H1 ALA 322 H -0.01 0.01 0.06 -0.55 8.40 7.92 2d11H1 ALA 322 HA 0.00 0.14 0.31 -0.75 4.34 4.04 2d11H1 ALA 322 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 2d11H1 PRO 323 HA 0.01 0.07 0.66 -0.51 4.44 4.67 2d11H1 PRO 323 HB2 0.01 0.04 -0.00 -0.04 2.28 2.29 2d11H1 PRO 323 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2d11H1 PRO 323 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 2d11H1 PRO 323 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 2d11H1 PRO 323 HD2 0.01 0.04 0.17 -0.04 3.68 3.86 2d11H1 PRO 323 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 2d11H1 GLN 324 H 0.01 0.11 0.17 -0.55 8.47 8.20 2d11H1 GLN 324 HA 0.00 0.05 0.28 -0.75 4.36 3.94 2d11H1 GLN 324 HB2 0.01 0.05 0.13 -0.04 2.15 2.30 2d11H1 GLN 324 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2d11H1 GLN 324 HG2 0.03 -0.06 0.08 -0.04 2.40 2.41 2d11H1 GLN 324 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 2d11H1 GLN 324 HE21 0.04 -0.02 -0.04 -0.04 6.97 6.91 2d11H1 GLN 324 HE22 0.06 0.01 -0.02 -0.04 7.69 7.70 2d11H1 MET 325 H 0.02 0.27 0.22 -0.55 8.47 8.43 2d11H1 MET 325 HA 0.03 0.06 0.60 -0.75 4.52 4.45 2d11H1 MET 325 HB2 0.01 -0.11 0.07 -0.04 2.15 2.07 2d11H1 MET 325 HB3 0.00 0.16 -0.12 -0.04 2.03 2.03 2d11H1 MET 325 HG2 -0.02 0.09 -0.08 -0.04 2.63 2.57 2d11H1 MET 325 HG3 -0.05 -0.05 -0.16 -0.04 2.56 2.27 2d11H1 MET 325 HE3 -0.00 0.03 -0.13 -0.04 2.10 1.95 2d11H1 ASP 326 H 0.05 0.12 0.17 -0.55 8.40 8.19 2d11H1 ASP 326 HA 0.19 0.18 0.67 -0.75 4.63 4.92 2d11H1 ASP 326 HB2 0.11 0.05 0.18 -0.04 2.71 3.01 2d11H1 ASP 326 HB3 0.07 0.10 0.17 -0.04 2.70 2.99 2d11H1 TRP 327 H 0.45 0.20 0.20 -0.55 7.97 8.28 2d11H1 TRP 327 HA -0.01 0.14 0.40 -0.75 4.62 4.40 2d11H1 TRP 327 HB2 -0.00 -0.01 0.15 -0.04 3.23 3.33 2d11H1 TRP 327 HB3 -0.01 0.05 0.04 -0.04 3.23 3.27 2d11H1 TRP 327 HD1 -0.01 -0.05 0.09 -0.04 7.22 7.22 2d11H1 TRP 327 HE1 -0.01 0.04 0.02 -0.04 10.20 10.21 2d11H1 TRP 327 HE3 -0.01 -0.02 0.01 -0.04 7.59 7.53 2d11H1 TRP 327 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.41 2d11H1 TRP 327 HZ3 -0.02 0.02 0.00 -0.04 7.13 7.09 2d11H1 TRP 327 HH2 -0.02 0.02 0.00 -0.04 7.19 7.15 2d11H1 ASN 328 H 0.16 0.07 -0.15 -0.55 8.53 8.07 2d11H1 ASN 328 HA 0.10 0.15 0.60 -0.75 4.76 4.85 2d11H1 ASN 328 HB2 0.07 -0.05 0.08 -0.04 2.88 2.93 2d11H1 ASN 328 HB3 0.05 0.08 -0.05 -0.04 2.79 2.82 2d11H1 ASN 328 HD21 0.05 0.05 0.01 -0.04 7.03 7.09 2d11H1 ASN 328 HD22 0.05 0.01 0.06 -0.04 7.74 7.82 2d11H1 ARG 329 H 0.05 0.11 -0.18 -0.55 8.46 7.89 2d11H1 ARG 329 HA 0.00 0.10 0.56 -0.75 4.34 4.25 2d11H1 ARG 329 HB2 0.02 -0.05 0.10 -0.04 1.90 1.93 2d11H1 ARG 329 HB3 0.01 0.12 0.08 -0.04 1.80 1.97 2d11H1 ARG 329 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.65 2d11H1 ARG 329 HG3 -0.02 -0.00 -0.07 -0.04 1.67 1.53 2d11H1 ARG 329 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.19 2d11H1 ARG 329 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 2d11H1 LYS 330 H -0.01 0.35 -0.17 -0.55 8.42 8.04 2d11H1 LYS 330 HA -0.08 0.08 0.41 -0.75 4.32 3.98 2d11H1 LYS 330 HB2 -0.21 0.03 0.17 -0.04 1.87 1.82 2d11H1 LYS 330 HB3 -0.30 0.01 -0.02 -0.04 1.79 1.44 2d11H1 LYS 330 HG2 -0.18 0.02 -0.03 -0.04 1.46 1.23 2d11H1 LYS 330 HG3 -0.13 0.12 -0.16 -0.04 1.46 1.24 2d11H1 LYS 330 HD2 -0.87 -0.11 -0.10 -0.04 1.69 0.57 2d11H1 LYS 330 HD3 -0.68 0.00 -0.03 -0.04 1.68 0.93 2d11H1 LYS 330 HE2 -0.21 0.00 -0.03 -0.04 2.99 2.71 2d11H1 LYS 330 HE3 -0.12 0.15 -0.06 -0.04 2.99 2.92 2d11H1 ARG 331 H 0.01 0.49 -0.16 -0.55 8.46 8.24 2d11H1 ARG 331 HA 0.07 0.05 0.43 -0.75 4.34 4.13 2d11H1 ARG 331 HB2 0.06 0.06 0.17 -0.04 1.90 2.14 2d11H1 ARG 331 HB3 0.08 -0.01 -0.00 -0.04 1.80 1.82 2d11H1 ARG 331 HG2 0.04 -0.04 0.04 -0.04 1.67 1.68 2d11H1 ARG 331 HG3 0.13 0.16 0.09 -0.04 1.67 2.01 2d11H1 ARG 331 HD2 0.10 0.00 0.01 -0.04 3.22 3.29 2d11H1 ARG 331 HD3 0.14 -0.03 -0.00 -0.04 3.22 3.28 2d11H1 GLU 332 H 0.01 0.38 -0.26 -0.55 8.60 8.18 2d11H1 GLU 332 HA -0.01 0.03 0.40 -0.75 4.29 3.96 2d11H1 GLU 332 HB2 0.00 0.13 0.18 -0.04 2.09 2.36 2d11H1 GLU 332 HB3 -0.02 0.01 0.16 -0.04 1.99 2.09 2d11H1 GLU 332 HG2 -0.04 0.01 -0.07 -0.04 2.34 2.20 2d11H1 GLU 332 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 2d11H1 ILE 333 H -0.06 0.71 -0.08 -0.55 8.25 8.27 2d11H1 ILE 333 HA -0.22 0.02 0.43 -0.75 4.18 3.66 2d11H1 ILE 333 HB -0.12 0.08 0.14 -0.04 1.89 1.95 2d11H1 ILE 333 HG12 -0.11 -0.05 0.03 -0.04 1.49 1.32 2d11H1 ILE 333 HG13 -0.07 0.17 0.09 -0.04 1.21 1.36 2d11H1 ILE 333 HG23 -0.46 -0.01 -0.13 -0.04 0.93 0.30 2d11H1 ILE 333 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.73 2d11H1 PHE 334 H 0.03 0.47 -0.19 -0.55 8.34 8.09 2d11H1 PHE 334 HA -0.17 -0.01 0.32 -0.75 4.62 4.00 2d11H1 PHE 334 HB2 -0.02 0.06 0.14 -0.04 3.15 3.29 2d11H1 PHE 334 HB3 -0.04 0.11 0.15 -0.04 3.06 3.23 2d11H1 PHE 334 HD2 0.16 0.00 -0.01 -0.04 7.28 7.40 2d11H1 PHE 334 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 2d11H1 PHE 334 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 2d11H1 SER 335 H -0.03 0.44 -0.28 -0.55 8.46 8.05 2d11H1 SER 335 HA -0.20 -0.00 0.42 -0.75 4.49 3.96 2d11H1 SER 335 HB2 -0.05 0.15 0.12 -0.04 3.95 4.13 2d11H1 SER 335 HB3 -0.05 -0.07 0.04 -0.04 3.93 3.81 2d11H1 ASN 336 H -0.22 0.42 -0.38 -0.55 8.53 7.81 2d11H1 ASN 336 HA -0.09 0.07 0.50 -0.75 4.76 4.48 2d11H1 ASN 336 HB2 -0.22 0.11 0.12 -0.04 2.88 2.85 2d11H1 ASN 336 HB3 -0.10 -0.08 0.11 -0.04 2.79 2.68 2d11H1 ASN 336 HD21 -0.06 -0.11 -0.03 -0.04 7.03 6.79 2d11H1 ASN 336 HD22 -0.11 -0.07 -0.03 -0.04 7.74 7.50 2d11H1 PHE 337 H -0.21 0.34 -0.33 -0.55 8.34 7.59 2d11H1 PHE 337 HA -0.04 0.02 0.12 -0.75 4.62 3.96 2d11H1 PHE 337 HB2 -0.18 0.17 0.08 -0.04 3.15 3.18 2d11H1 PHE 337 HB3 -0.07 -0.06 0.06 -0.04 3.06 2.95 2d11H1 PHE 337 HD2 0.02 0.03 0.02 -0.04 7.28 7.30 2d11H1 PHE 337 HE2 0.09 -0.03 -0.05 -0.04 7.38 7.35 2d11H1 PHE 337 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.23