============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 2 1.040 -16.708 -7.297 -21.715 -99.200 -91.000 TRP6 2 1.020 -14.430 -7.352 -21.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iciC1 ASP 332 HA 0.05 -0.03 0.18 -0.75 4.63 4.07 3iciC1 ASP 332 HB2 0.08 -0.01 0.05 -0.04 2.71 2.79 3iciC1 ASP 332 HB3 0.15 -0.04 -0.01 -0.04 2.70 2.77 3iciC1 TRP 333 H 0.30 0.14 0.08 -0.55 7.97 7.94 3iciC1 TRP 333 HA 0.00 0.03 0.38 -0.75 4.62 4.28 3iciC1 TRP 333 HB2 0.00 0.01 0.10 -0.04 3.23 3.29 3iciC1 TRP 333 HB3 0.00 -0.03 0.06 -0.04 3.23 3.22 3iciC1 TRP 333 HD1 0.00 -0.16 -0.26 -0.04 7.22 6.76 3iciC1 TRP 333 HE1 0.00 0.63 0.02 -0.04 10.20 10.80 3iciC1 TRP 333 HE3 0.00 -0.03 -0.04 -0.04 7.59 7.48 3iciC1 TRP 333 HZ2 0.00 0.15 -0.45 -0.04 7.44 7.10 3iciC1 TRP 333 HZ3 0.00 -0.03 -0.04 -0.04 7.13 7.02 3iciC1 TRP 333 HH2 0.00 0.01 -0.07 -0.04 7.19 7.09 3iciC1 ASN 334 H -0.64 0.19 0.13 -0.55 8.53 7.67 3iciC1 ASN 334 HA 0.02 0.17 0.78 -0.75 4.76 4.98 3iciC1 ASN 334 HB2 -0.07 0.17 0.02 -0.04 2.88 2.95 3iciC1 ASN 334 HB3 -0.19 0.01 0.17 -0.04 2.79 2.74 3iciC1 ASN 334 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.98 3iciC1 ASN 334 HD22 0.01 0.08 0.10 -0.04 7.74 7.89 3iciC1 GLU 335 H 0.16 0.22 0.04 -0.55 8.60 8.48 3iciC1 GLU 335 HA 0.33 0.32 0.26 -0.75 4.29 4.45 3iciC1 ASP 336 H 0.02 0.07 -0.13 -0.55 8.40 7.81 3iciC1 ASP 336 HA 0.02 0.09 0.36 -0.75 4.63 4.34 3iciC1 ASP 336 HB2 0.01 -0.02 0.09 -0.04 2.71 2.74 3iciC1 ASP 336 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.68 3iciC1 MET 337 H -0.08 0.11 -0.20 -0.55 8.47 7.75 3iciC1 MET 337 HA -0.06 0.19 0.68 -0.75 4.52 4.57 3iciC1 MET 337 HB2 -0.12 -0.01 0.08 -0.04 2.15 2.05 3iciC1 MET 337 HB3 -0.11 0.03 0.02 -0.04 2.03 1.94 3iciC1 MET 337 HG2 -0.05 -0.10 -0.13 -0.04 2.63 2.31 3iciC1 MET 337 HG3 -0.06 0.01 -0.02 -0.04 2.56 2.46 3iciC1 MET 337 HE3 -0.02 -0.01 -0.03 -0.04 2.10 1.99 3iciC1 ASP 338 H -0.24 0.51 0.12 -0.55 8.40 8.24 3iciC1 ASP 338 HA -0.30 0.13 0.76 -0.75 4.63 4.47 3iciC1 ASP 338 HB2 -1.36 0.07 -0.03 -0.04 2.71 1.35 3iciC1 ASP 338 HB3 -1.43 -0.01 0.05 -0.04 2.70 1.26 3iciC1 GLY 339 H -0.01 0.21 -0.09 -0.55 8.43 8.00 3iciC1 GLY 339 HA2 0.11 0.05 0.30 -0.51 4.01 3.95 3iciC1 GLY 339 HA3 0.14 0.11 0.68 -0.51 4.01 4.44 3iciC1 GLU 340 H 0.17 0.10 0.05 -0.55 8.60 8.36 3iciC1 GLU 340 HA 0.18 0.13 0.21 -0.75 4.29 4.07 3iciC1 GLU 340 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 3iciC1 GLU 340 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 3iciC1 GLU 340 HG2 0.08 -0.01 0.06 -0.04 2.34 2.43 3iciC1 GLU 340 HG3 0.05 0.02 0.01 -0.04 2.34 2.38