============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 2 1.040 -4.542 3.363 74.141 -99.200 -91.000 TRP6 2 1.020 -2.731 1.892 74.511 -99.200 -91.000 TYR 5 0.840 -4.529 11.752 65.987 -99.200 -91.000 TRP 8 1.040 -2.457 13.240 80.080 -99.200 -91.000 TRP6 8 1.020 -1.695 11.003 79.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fxxB1 GLN -4 HA -0.05 -0.02 0.09 -0.75 4.36 3.63 3fxxB1 GLN -4 HB2 0.03 0.01 0.06 -0.04 2.15 2.21 3fxxB1 GLN -4 HB3 0.09 0.00 0.03 -0.04 2.02 2.11 3fxxB1 GLN -4 HG2 0.04 -0.04 0.14 -0.04 2.40 2.51 3fxxB1 GLN -4 HG3 0.04 0.02 0.03 -0.04 2.39 2.44 3fxxB1 GLN -4 HE21 0.09 0.01 -0.05 -0.04 6.97 6.98 3fxxB1 GLN -4 HE22 0.08 -0.00 -0.02 -0.04 7.69 7.71 3fxxB1 TRP -3 H 0.46 0.20 0.10 -0.55 7.97 8.19 3fxxB1 TRP -3 HA 0.05 0.13 0.52 -0.75 4.62 4.56 3fxxB1 TRP -3 HB2 0.04 0.01 0.11 -0.04 3.23 3.35 3fxxB1 TRP -3 HB3 0.03 0.01 0.10 -0.04 3.23 3.34 3fxxB1 TRP -3 HD1 0.07 0.01 -0.13 -0.04 7.22 7.12 3fxxB1 TRP -3 HE1 0.08 0.00 -0.04 -0.04 10.20 10.20 3fxxB1 TRP -3 HE3 0.03 0.06 0.10 -0.04 7.59 7.74 3fxxB1 TRP -3 HZ2 0.06 -0.00 -0.01 -0.04 7.44 7.45 3fxxB1 TRP -3 HZ3 0.02 0.03 0.02 -0.04 7.13 7.16 3fxxB1 TRP -3 HH2 0.03 -0.00 0.00 -0.04 7.19 7.18 3fxxB1 ASP -2 H -0.94 0.08 -0.13 -0.55 8.40 6.87 3fxxB1 ASP -2 HA -0.18 0.29 0.73 -0.75 4.63 4.71 3fxxB1 ASP -2 HB2 -0.31 0.03 0.07 -0.04 2.71 2.46 3fxxB1 ASP -2 HB3 -0.70 -0.02 0.00 -0.04 2.70 1.94 3fxxB1 ASN -1 H -0.10 0.27 -0.59 -0.55 8.53 7.57 3fxxB1 ASN -1 HA -0.21 0.03 0.44 -0.75 4.76 4.26 3fxxB1 ASN -1 HB2 0.01 0.04 0.05 -0.04 2.88 2.94 3fxxB1 ASN -1 HB3 -0.38 -0.03 -0.05 -0.04 2.79 2.29 3fxxB1 ASN -1 HD21 -0.02 -0.05 0.04 -0.04 7.03 6.96 3fxxB1 ASN -1 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 3fxxB1 TYR 0 H 0.16 0.17 -0.17 -0.55 8.29 7.90 3fxxB1 TYR 0 HA -0.05 0.18 0.89 -0.75 4.56 4.83 3fxxB1 TYR 0 HB2 0.00 -0.01 0.06 -0.04 3.06 3.07 3fxxB1 TYR 0 HB3 -0.01 0.01 -0.00 -0.04 2.98 2.94 3fxxB1 TYR 0 HD2 -0.01 0.01 -0.01 -0.04 7.15 7.09 3fxxB1 TYR 0 HE2 -0.01 -0.01 -0.03 -0.04 6.85 6.77 3fxxB1 GLU 1 H 0.01 0.33 0.04 -0.55 8.60 8.44 3fxxB1 GLU 1 HA 0.09 0.14 0.47 -0.75 4.29 4.23 3fxxB1 GLU 1 HB2 -0.09 0.11 -0.46 -0.04 2.09 1.61 3fxxB1 GLU 1 HB3 -0.21 0.01 -0.04 -0.04 1.99 1.71 3fxxB1 GLU 1 HG2 -0.06 -0.00 0.05 -0.04 2.34 2.28 3fxxB1 GLU 1 HG3 0.21 0.02 0.09 -0.04 2.34 2.62 3fxxB1 ILE 3 HA -0.44 -0.09 0.20 -0.75 4.18 3.09 3fxxB1 ILE 3 HB -0.06 -0.02 0.12 -0.04 1.89 1.89 3fxxB1 ILE 3 HG12 -0.17 -0.01 -0.00 -0.04 1.49 1.27 3fxxB1 ILE 3 HG13 -0.16 0.03 0.05 -0.04 1.21 1.09 3fxxB1 ILE 3 HG23 -0.09 -0.00 -0.11 -0.04 0.93 0.69 3fxxB1 ILE 3 HD13 -0.07 -0.00 0.05 -0.04 0.88 0.81 3fxxB1 TRP 4 H -0.27 0.10 0.01 -0.55 7.97 7.27 3fxxB1 TRP 4 HA 0.01 0.22 0.37 -0.75 4.62 4.46 3fxxB1 TRP 4 HB2 0.01 -0.01 0.09 -0.04 3.23 3.27 3fxxB1 TRP 4 HB3 0.01 0.01 0.06 -0.04 3.23 3.27 3fxxB1 TRP 4 HD1 0.01 0.11 -0.23 -0.04 7.22 7.06 3fxxB1 TRP 4 HE1 0.02 0.00 -0.01 -0.04 10.20 10.17 3fxxB1 TRP 4 HE3 0.01 -0.01 0.02 -0.04 7.59 7.57 3fxxB1 TRP 4 HZ2 0.03 0.01 0.00 -0.04 7.44 7.44 3fxxB1 TRP 4 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.10 3fxxB1 TRP 4 HH2 0.03 -0.00 -0.01 -0.04 7.19 7.17