============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 4 1.040 16.354 -0.207 0.691 -99.200 -91.000 TRP6 4 1.020 15.127 -0.819 -1.219 -99.200 -91.000 TYR 11 0.840 14.217 7.328 7.702 -99.200 -91.000 TYR 13 0.840 14.604 0.362 6.844 -99.200 -91.000 PHE 30 1.000 12.003 -0.229 1.368 -99.200 -91.000 TRP 37 1.040 8.345 1.242 8.059 -99.200 -91.000 TRP6 37 1.020 9.578 2.440 6.463 -99.200 -91.000 PHE 49 1.000 11.471 5.040 2.098 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kyyA1 LYS 2 HA 0.17 0.00 1.10 -0.75 4.32 4.85 3kyyA1 VAL 4 HG13 -0.00 -0.04 -0.06 -0.04 0.97 0.83 3kyyA1 VAL 4 HG23 0.00 0.02 -0.20 -0.04 0.95 0.73 3kyyA1 ILE 7 HG12 -0.04 0.29 0.04 -0.04 1.49 1.74 3kyyA1 ILE 7 HG13 -0.01 -0.08 0.01 -0.04 1.21 1.09 3kyyA1 ILE 7 HG23 -0.01 -0.09 -0.09 -0.04 0.93 0.70 3kyyA1 ILE 7 HD13 -0.01 -0.09 -0.07 -0.04 0.88 0.67 3kyyA1 ILE 11 HG12 -0.04 0.02 -0.02 -0.04 1.49 1.40 3kyyA1 ILE 11 HG13 -0.03 -0.34 -0.01 -0.04 1.21 0.78 3kyyA1 ILE 11 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.66 3kyyA1 ILE 11 HD13 0.00 0.05 -0.18 -0.04 0.88 0.71 3kyyA1 ASN 21 HD21 -0.02 -0.18 -0.09 -0.04 7.03 6.70 3kyyA1 ASN 21 HD22 0.07 0.22 -0.06 -0.04 7.74 7.92 3kyyA1 ILE 23 HG12 0.18 0.02 -0.35 -0.04 1.49 1.29 3kyyA1 ILE 23 HG13 -0.15 0.10 -0.11 -0.04 1.21 1.01 3kyyA1 ILE 23 HG23 -0.05 0.04 -0.16 -0.04 0.93 0.73 3kyyA1 ILE 23 HD13 -0.06 -0.02 -0.15 -0.04 0.88 0.61 3kyyA1 THR 27 HG23 -0.14 0.01 -0.21 -0.04 1.22 0.84 3kyyA1 LYS 28 HD2 0.07 -0.04 0.01 -0.04 1.69 1.69 3kyyA1 LYS 28 HD3 0.04 -0.20 0.02 -0.04 1.68 1.49 3kyyA1 LEU 32 HD13 -2.57 0.01 -0.08 -0.04 0.93 -1.75 3kyyA1 LEU 32 HD23 -1.16 -0.01 -0.11 -0.04 0.89 -0.43 3kyyA1 VAL 37 HG13 -0.10 -0.09 -0.35 -0.04 0.97 0.39 3kyyA1 VAL 37 HG23 -0.31 -0.07 -0.20 -0.04 0.95 0.33 3kyyA1 ILE 40 HG12 -0.34 0.18 -0.03 -0.04 1.49 1.25 3kyyA1 ILE 40 HG13 0.11 -0.03 -0.01 -0.04 1.21 1.24 3kyyA1 ILE 40 HG23 0.01 -0.08 -0.11 -0.04 0.93 0.71 3kyyA1 ILE 40 HD13 -0.01 -0.05 -0.12 -0.04 0.88 0.66 3kyyA1 LEU 51 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 3kyyA1 LEU 51 HD23 -0.06 -0.05 -0.11 -0.04 0.89 0.63 3kyyA1 GLU 52 H -0.15 0.57 0.27 -0.55 8.60 8.74 3kyyA1 GLU 52 HA -0.10 -0.12 0.43 -0.75 4.29 3.74 3kyyA1 GLU 52 HB2 -0.10 -0.28 0.09 -0.04 2.09 1.76 3kyyA1 GLU 52 HB3 -0.17 0.39 -0.24 -0.04 1.99 1.93 3kyyA1 GLU 52 HG2 -0.23 0.31 -0.27 -0.04 2.34 2.11 3kyyA1 GLU 52 HG3 -0.12 -0.15 -0.53 -0.04 2.34 1.49 3kyyA1 ASP 53 H -0.06 0.01 0.05 -0.55 8.40 7.84 3kyyA1 ASP 53 HA -0.04 -0.11 0.21 -0.75 4.63 3.93