============================================================================= 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 1 1.040 -0.983 -7.058 3.677 -99.200 -91.000 TRP6 1 1.020 0.686 -5.931 4.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xt7A1 TRP 2 H -0.86 0.28 0.07 -0.55 7.97 6.91 1xt7A1 TRP 2 HA 0.00 -0.12 0.19 -0.75 4.62 3.93 1xt7A1 TRP 2 HB2 0.00 -0.03 -0.02 -0.04 3.23 3.13 1xt7A1 TRP 2 HB3 0.00 -0.02 0.04 -0.04 3.23 3.21 1xt7A1 TRP 2 HD1 0.00 0.02 -0.21 -0.04 7.22 6.98 1xt7A1 TRP 2 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 1xt7A1 TRP 2 HE3 0.00 -0.02 0.01 -0.04 7.59 7.54 1xt7A1 TRP 2 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.40 1xt7A1 TRP 2 HZ3 0.00 -0.01 0.00 -0.04 7.13 7.08 1xt7A1 TRP 2 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.14 1xt7A1 ASN 3 H 0.15 0.08 0.08 -0.55 8.53 8.29 1xt7A1 ASN 3 HA 0.06 -0.05 0.35 -0.75 4.76 4.37 1xt7A1 ASN 3 HB2 0.20 0.11 -0.10 -0.04 2.88 3.04 1xt7A1 ASN 3 HB3 0.08 0.12 0.15 -0.04 2.79 3.09 1xt7A1 ASN 3 HD21 0.07 0.03 0.06 -0.04 7.03 7.15 1xt7A1 ASN 3 HD22 0.08 -0.02 0.01 -0.04 7.74 7.77 1xt7A1 ASP 4 H -0.01 -0.04 -0.01 -0.55 8.40 7.78 1xt7A1 ASP 4 HA -0.07 0.17 0.59 -0.75 4.63 4.57 1xt7A1 ASP 4 HB2 -0.03 -0.08 0.12 -0.04 2.71 2.68 1xt7A1 ASP 4 HB3 -0.04 0.02 0.05 -0.04 2.70 2.69 1xt7A1 THR 5 H 0.00 -0.08 -0.00 -0.55 8.28 7.65 1xt7A1 THR 5 HA -0.00 0.10 0.56 -0.75 4.39 4.30 1xt7A1 THR 5 HB 0.01 0.03 -0.01 -0.04 4.32 4.30 1xt7A1 THR 5 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 1xt7A1 GLY 6 H 0.00 0.07 0.07 -0.55 8.43 8.03 1xt7A1 GLY 6 HA2 0.01 0.05 0.18 -0.51 4.01 3.75 1xt7A1 GLY 6 HA3 0.02 0.09 0.04 -0.51 4.01 3.64 1xt7A1 ASP 8 H 0.04 0.24 0.07 -0.55 8.40 8.20 1xt7A1 ASP 8 HA 0.03 0.01 0.13 -0.75 4.63 4.04 1xt7A1 ASP 8 HB2 0.02 0.07 -0.00 -0.04 2.71 2.76 1xt7A1 ASP 8 HB3 0.02 0.02 -0.29 -0.04 2.70 2.40 1xt7A1 ASP 10 H 0.01 0.17 -0.06 -0.55 8.40 7.98 1xt7A1 ASP 10 HA 0.01 -0.05 0.40 -0.75 4.63 4.24 1xt7A1 ASP 10 HB2 0.01 -0.01 0.12 -0.04 2.71 2.78 1xt7A1 ASP 10 HB3 0.01 -0.01 0.16 -0.04 2.70 2.82 1xt7A1 GLY 11 H 0.01 0.33 -0.21 -0.55 8.43 8.02 1xt7A1 GLY 11 HA2 0.01 0.14 0.24 -0.51 4.01 3.89 1xt7A1 GLY 11 HA3 0.01 0.07 -0.01 -0.51 4.01 3.57