============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 6 1.000 33.523 54.101 67.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zhrD1 GLU 1 HA 0.00 -0.08 0.21 -0.75 4.29 3.66 2zhrD1 GLU 1 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 2zhrD1 GLU 1 HB3 0.00 -0.02 0.00 -0.04 1.99 1.93 2zhrD1 GLU 1 HG2 0.00 0.01 -0.41 -0.04 2.34 1.90 2zhrD1 GLU 1 HG3 0.00 -0.00 -0.02 -0.04 2.34 2.27 2zhrD1 VAL 2 H 0.00 0.16 0.12 -0.55 8.24 7.97 2zhrD1 VAL 2 HA 0.00 0.20 0.95 -0.75 4.13 4.53 2zhrD1 VAL 2 HB 0.00 -0.03 0.03 -0.04 2.12 2.08 2zhrD1 VAL 2 HG13 0.00 0.01 -0.10 -0.04 0.97 0.85 2zhrD1 VAL 2 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 2zhrD1 ASN 3 H 0.00 0.20 0.05 -0.55 8.53 8.23 2zhrD1 ASN 3 HA 0.00 0.21 0.58 -0.75 4.76 4.80 2zhrD1 ASN 3 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 2zhrD1 ASN 3 HB3 0.01 0.02 0.05 -0.04 2.79 2.82 2zhrD1 ASN 3 HD21 0.00 0.00 -0.18 -0.04 7.03 6.82 2zhrD1 ASN 3 HD22 0.00 0.01 -0.25 -0.04 7.74 7.47 2zhrD1 ALA 6 HA 0.03 -0.08 0.28 -0.75 4.34 3.81 2zhrD1 ALA 6 HB3 0.02 -0.00 0.00 -0.04 1.41 1.39 2zhrD1 GLU 7 H 0.05 0.08 0.14 -0.55 8.60 8.31 2zhrD1 GLU 7 HA 0.07 0.08 0.66 -0.75 4.29 4.34 2zhrD1 GLU 7 HB2 0.04 0.00 0.11 -0.04 2.09 2.19 2zhrD1 GLU 7 HB3 0.03 -0.03 0.04 -0.04 1.99 2.00 2zhrD1 GLU 7 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 2zhrD1 GLU 7 HG3 0.03 -0.00 0.08 -0.04 2.34 2.41 2zhrD1 PHE 8 H 0.15 0.10 0.07 -0.55 8.34 8.11 2zhrD1 PHE 8 HA 0.00 0.24 0.70 -0.75 4.62 4.81 2zhrD1 PHE 8 HB2 0.00 0.10 -0.21 -0.04 3.15 3.00 2zhrD1 PHE 8 HB3 0.00 0.00 0.04 -0.04 3.06 3.06 2zhrD1 PHE 8 HD2 0.00 0.03 0.02 -0.04 7.28 7.29 2zhrD1 PHE 8 HE2 0.00 -0.01 0.01 -0.04 7.38 7.33 2zhrD1 PHE 8 HZ 0.00 -0.02 0.00 -0.04 7.32 7.27