============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 1 1.040 -6.635 4.121 66.014 -99.200 -91.000 TRP6 1 1.020 -5.179 2.530 65.047 -99.200 -91.000 TYR 4 0.840 -4.183 11.578 65.780 -99.200 -91.000 PHE 6 1.000 -6.332 17.078 74.947 -99.200 -91.000 TRP 8 1.040 -2.980 13.409 79.811 -99.200 -91.000 TRP6 8 1.020 -5.066 13.887 80.815 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fy2B1 TRP -3 HA 0.05 -0.04 0.24 -0.75 4.62 4.12 3fy2B1 TRP -3 HB2 0.17 0.01 0.05 -0.04 3.23 3.43 3fy2B1 TRP -3 HB3 0.07 -0.12 0.01 -0.04 3.23 3.16 3fy2B1 TRP -3 HD1 0.04 0.02 0.05 -0.04 7.22 7.28 3fy2B1 TRP -3 HE1 0.02 0.02 0.02 -0.04 10.20 10.22 3fy2B1 TRP -3 HE3 0.03 -0.04 0.00 -0.04 7.59 7.54 3fy2B1 TRP -3 HZ2 0.02 0.01 0.01 -0.04 7.44 7.44 3fy2B1 TRP -3 HZ3 0.01 0.01 0.00 -0.04 7.13 7.12 3fy2B1 TRP -3 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 3fy2B1 ASP -2 H 0.11 0.11 0.09 -0.55 8.40 8.16 3fy2B1 ASP -2 HA 0.11 0.16 0.44 -0.75 4.63 4.59 3fy2B1 ASP -2 HB2 0.07 -0.01 0.01 -0.04 2.71 2.73 3fy2B1 ASP -2 HB3 0.05 0.02 0.12 -0.04 2.70 2.86 3fy2B1 ASN -1 H 0.31 -0.01 -0.67 -0.55 8.53 7.62 3fy2B1 ASN -1 HA -0.01 0.09 0.63 -0.75 4.76 4.72 3fy2B1 ASN -1 HB2 0.06 0.02 -0.01 -0.04 2.88 2.91 3fy2B1 ASN -1 HB3 -0.36 0.00 -0.01 -0.04 2.79 2.38 3fy2B1 ASN -1 HD21 0.13 -0.01 -0.01 -0.04 7.03 7.09 3fy2B1 ASN -1 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 3fy2B1 TYR 0 H 0.29 0.50 -0.07 -0.55 8.29 8.46 3fy2B1 TYR 0 HA -0.01 0.15 0.96 -0.75 4.56 4.91 3fy2B1 TYR 0 HB2 0.00 0.07 0.11 -0.04 3.06 3.20 3fy2B1 TYR 0 HB3 -0.07 -0.02 -0.01 -0.04 2.98 2.84 3fy2B1 TYR 0 HD2 0.00 0.04 -0.01 -0.04 7.15 7.13 3fy2B1 TYR 0 HE2 -0.08 -0.02 -0.03 -0.04 6.85 6.67 3fy2B1 GLU 1 H 0.03 0.28 0.15 -0.55 8.60 8.52 3fy2B1 GLU 1 HA 0.05 0.08 0.63 -0.75 4.29 4.29 3fy2B1 GLU 1 HB2 0.13 0.07 -0.33 -0.04 2.09 1.92 3fy2B1 GLU 1 HB3 0.13 0.01 -0.06 -0.04 1.99 2.03 3fy2B1 GLU 1 HG2 0.26 -0.06 0.01 -0.04 2.34 2.52 3fy2B1 GLU 1 HG3 0.46 0.27 0.08 -0.04 2.34 3.11 3fy2B1 PHE 2 H 0.20 0.09 0.10 -0.55 8.34 8.18 3fy2B1 PHE 2 HA -0.07 0.13 0.73 -0.75 4.62 4.65 3fy2B1 PHE 2 HB2 -0.52 -0.02 0.00 -0.04 3.15 2.57 3fy2B1 PHE 2 HB3 -0.53 0.08 0.07 -0.04 3.06 2.64 3fy2B1 PHE 2 HD2 -0.07 -0.00 0.04 -0.04 7.28 7.21 3fy2B1 PHE 2 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.31 3fy2B1 PHE 2 HZ -0.03 -0.00 -0.02 -0.04 7.32 7.23 3fy2B1 ILE 3 H 0.01 0.17 0.14 -0.55 8.25 8.02 3fy2B1 ILE 3 HA 0.12 0.12 0.78 -0.75 4.18 4.45 3fy2B1 ILE 3 HB -0.00 0.00 0.14 -0.04 1.89 1.99 3fy2B1 ILE 3 HG12 0.05 0.01 -0.00 -0.04 1.49 1.51 3fy2B1 ILE 3 HG13 0.06 0.05 -0.23 -0.04 1.21 1.06 3fy2B1 ILE 3 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.82 3fy2B1 ILE 3 HD13 0.03 0.00 0.00 -0.04 0.88 0.87 3fy2B1 TRP 4 H 0.31 0.14 0.00 -0.55 7.97 7.88 3fy2B1 TRP 4 HA 0.03 0.23 0.55 -0.75 4.62 4.68 3fy2B1 TRP 4 HB2 0.04 0.02 0.04 -0.04 3.23 3.29 3fy2B1 TRP 4 HB3 0.03 0.02 0.03 -0.04 3.23 3.26 3fy2B1 TRP 4 HD1 0.08 0.11 -0.14 -0.04 7.22 7.22 3fy2B1 TRP 4 HE1 0.16 -0.02 -0.06 -0.04 10.20 10.24 3fy2B1 TRP 4 HE3 0.01 -0.00 -0.01 -0.04 7.59 7.54 3fy2B1 TRP 4 HZ2 0.16 0.00 -0.03 -0.04 7.44 7.53 3fy2B1 TRP 4 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.06 3fy2B1 TRP 4 HH2 0.02 0.00 -0.02 -0.04 7.19 7.15