============================================================================= 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. PHE 7 1.000 -41.624 78.086 0.613 -99.200 -91.000 PHE 10 1.000 -36.102 80.469 -13.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxaM1 GLU 1 HA -0.00 -0.10 0.19 -0.75 4.29 3.63 3dxaM1 GLU 1 HB2 -0.00 -0.01 0.00 -0.04 2.09 2.04 3dxaM1 GLU 1 HB3 -0.00 0.06 0.06 -0.04 1.99 2.06 3dxaM1 GLU 1 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.32 3dxaM1 GLU 1 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 3dxaM1 GLU 2 H -0.00 0.03 0.09 -0.55 8.60 8.17 3dxaM1 GLU 2 HA -0.01 0.17 0.73 -0.75 4.29 4.43 3dxaM1 GLU 2 HB2 -0.01 -0.03 0.06 -0.04 2.09 2.07 3dxaM1 GLU 2 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 3dxaM1 GLU 2 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 3dxaM1 GLU 2 HG3 -0.00 -0.01 -0.02 -0.04 2.34 2.27 3dxaM1 ASN 3 H -0.01 0.19 0.12 -0.55 8.53 8.27 3dxaM1 ASN 3 HA -0.02 0.18 0.84 -0.75 4.76 5.00 3dxaM1 ASN 3 HB2 -0.02 0.07 -0.06 -0.04 2.88 2.83 3dxaM1 ASN 3 HB3 -0.02 -0.04 0.12 -0.04 2.79 2.81 3dxaM1 ASN 3 HD21 -0.04 -0.01 -0.11 -0.04 7.03 6.82 3dxaM1 ASN 3 HD22 -0.03 -0.02 -0.05 -0.04 7.74 7.60 3dxaM1 LEU 4 H -0.02 0.24 0.08 -0.55 8.37 8.13 3dxaM1 LEU 4 HA -0.03 0.15 0.91 -0.75 4.35 4.62 3dxaM1 LEU 4 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.55 3dxaM1 LEU 4 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 3dxaM1 LEU 4 HG -0.01 -0.01 -0.05 -0.04 1.64 1.53 3dxaM1 LEU 4 HD13 -0.03 -0.03 0.06 -0.04 0.93 0.89 3dxaM1 LEU 4 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.85 3dxaM1 LEU 5 H -0.09 0.15 0.13 -0.55 8.37 8.02 3dxaM1 LEU 5 HA -0.15 0.14 0.25 -0.75 4.35 3.83 3dxaM1 LEU 5 HB2 -0.19 0.08 0.07 -0.04 1.64 1.56 3dxaM1 LEU 5 HB3 -0.30 -0.21 -0.04 -0.04 1.64 1.05 3dxaM1 LEU 5 HG -0.30 0.06 -0.04 -0.04 1.64 1.31 3dxaM1 LEU 5 HD13 -0.72 -0.02 -0.15 -0.04 0.93 0.00 3dxaM1 LEU 5 HD23 -0.46 0.01 -0.19 -0.04 0.89 0.20 3dxaM1 ASP 6 H -0.05 0.05 0.12 -0.55 8.40 7.97 3dxaM1 ASP 6 HA -0.09 -0.09 0.35 -0.75 4.63 4.05 3dxaM1 ASP 6 HB2 0.01 0.05 -0.02 -0.04 2.71 2.70 3dxaM1 ASP 6 HB3 0.00 0.06 -0.06 -0.04 2.70 2.66 3dxaM1 PHE 7 H -0.02 0.09 0.08 -0.55 8.34 7.94 3dxaM1 PHE 7 HA 0.01 0.09 0.18 -0.75 4.62 4.15 3dxaM1 PHE 7 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 3dxaM1 PHE 7 HB3 0.01 0.00 0.11 -0.04 3.06 3.14 3dxaM1 PHE 7 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.15 3dxaM1 PHE 7 HE2 0.00 0.04 -0.06 -0.04 7.38 7.31 3dxaM1 PHE 7 HZ 0.00 0.03 -0.05 -0.04 7.32 7.26 3dxaM1 VAL 8 H -0.25 -0.01 -0.72 -0.55 8.24 6.71 3dxaM1 VAL 8 HA 0.01 0.06 0.69 -0.75 4.13 4.13 3dxaM1 VAL 8 HB -0.16 -0.04 0.06 -0.04 2.12 1.94 3dxaM1 VAL 8 HG13 -0.08 -0.01 0.12 -0.04 0.97 0.95 3dxaM1 VAL 8 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.79 3dxaM1 ARG 9 H 0.06 0.29 0.25 -0.55 8.46 8.50 3dxaM1 ARG 9 HA 0.13 0.14 0.82 -0.75 4.34 4.68 3dxaM1 ARG 9 HB2 0.09 0.02 -0.04 -0.04 1.90 1.93 3dxaM1 ARG 9 HB3 0.11 -0.07 0.02 -0.04 1.80 1.81 3dxaM1 ARG 9 HG2 0.07 0.09 -0.27 -0.04 1.67 1.53 3dxaM1 ARG 9 HG3 0.10 0.10 -0.67 -0.04 1.67 1.16 3dxaM1 ARG 9 HD2 0.08 -0.00 -0.06 -0.04 3.22 3.20 3dxaM1 ARG 9 HD3 0.06 -0.03 -0.06 -0.04 3.22 3.15 3dxaM1 PHE 10 H 0.41 0.16 0.05 -0.55 8.34 8.41 3dxaM1 PHE 10 HA 0.01 0.13 0.43 -0.75 4.62 4.43 3dxaM1 PHE 10 HB2 0.01 -0.00 0.11 -0.04 3.15 3.22 3dxaM1 PHE 10 HB3 0.01 0.03 0.07 -0.04 3.06 3.13 3dxaM1 PHE 10 HD2 0.00 -0.03 0.01 -0.04 7.28 7.23 3dxaM1 PHE 10 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 3dxaM1 PHE 10 HZ -0.00 0.01 -0.00 -0.04 7.32 7.28