============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. PHE 1 1.000 9.634 26.543 0.413 -99.200 -91.000 PHE 3 1.000 12.705 21.993 4.597 -99.200 -91.000 PHE 7 1.000 24.004 27.475 3.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cvyB1 PHE 3 HA -0.20 -0.08 0.20 -0.75 4.62 3.78 2cvyB1 PHE 3 HB2 -0.10 -0.01 0.01 -0.04 3.15 3.02 2cvyB1 PHE 3 HB3 -0.61 -0.01 -0.19 -0.04 3.06 2.21 2cvyB1 PHE 3 HD2 -0.09 -0.02 0.00 -0.04 7.28 7.13 2cvyB1 PHE 3 HE2 -0.03 0.00 -0.00 -0.04 7.38 7.31 2cvyB1 PHE 3 HZ -0.02 0.00 -0.00 -0.04 7.32 7.26 2cvyB1 THR 4 H -0.13 0.12 0.03 -0.55 8.28 7.74 2cvyB1 THR 4 HA -0.25 0.19 0.80 -0.75 4.39 4.38 2cvyB1 THR 4 HB -0.08 0.06 -0.08 -0.04 4.32 4.18 2cvyB1 THR 4 HG23 -0.08 -0.01 0.05 -0.04 1.22 1.15 2cvyB1 PHE 5 H -0.15 0.29 0.10 -0.55 8.34 8.03 2cvyB1 PHE 5 HA 0.04 0.07 0.77 -0.75 4.62 4.75 2cvyB1 PHE 5 HB2 0.03 0.02 0.14 -0.04 3.15 3.30 2cvyB1 PHE 5 HB3 0.01 -0.01 0.04 -0.04 3.06 3.06 2cvyB1 PHE 5 HD2 0.01 -0.01 0.00 -0.04 7.28 7.24 2cvyB1 PHE 5 HE2 -0.02 0.02 -0.04 -0.04 7.38 7.30 2cvyB1 PHE 5 HZ 0.05 0.01 -0.06 -0.04 7.32 7.28 2cvyB1 ASN 6 H 0.13 0.12 0.01 -0.55 8.53 8.24 2cvyB1 ASN 6 HA 0.13 -0.03 0.36 -0.75 4.76 4.47 2cvyB1 ASN 6 HB2 0.12 0.52 0.82 -0.04 2.88 4.30 2cvyB1 ASN 6 HB3 0.08 -0.04 0.21 -0.04 2.79 3.00 2cvyB1 ASN 6 HD21 0.06 -0.03 0.01 -0.04 7.03 7.03 2cvyB1 ASN 6 HD22 0.08 0.05 0.03 -0.04 7.74 7.86 2cvyB1 GLU 7 H 0.19 0.21 0.18 -0.55 8.60 8.63 2cvyB1 GLU 7 HA 0.07 0.18 0.72 -0.75 4.29 4.50 2cvyB1 GLU 7 HB2 0.14 -0.05 -0.12 -0.04 2.09 2.02 2cvyB1 GLU 7 HB3 0.11 0.05 -0.06 -0.04 1.99 2.05 2cvyB1 GLU 7 HG2 0.04 0.12 -0.01 -0.04 2.34 2.45 2cvyB1 GLU 7 HG3 0.04 0.02 -0.39 -0.04 2.34 1.97 2cvyB1 ASP 8 H 0.06 0.20 0.11 -0.55 8.40 8.22 2cvyB1 ASP 8 HA -0.08 0.08 0.79 -0.75 4.63 4.67 2cvyB1 ASP 8 HB2 0.01 0.01 0.18 -0.04 2.71 2.87 2cvyB1 ASP 8 HB3 -0.01 0.03 0.03 -0.04 2.70 2.71 2cvyB1 PHE 9 H -0.39 0.18 0.09 -0.55 8.34 7.67 2cvyB1 PHE 9 HA 0.01 0.22 0.58 -0.75 4.62 4.67 2cvyB1 PHE 9 HB2 0.01 0.02 0.04 -0.04 3.15 3.18 2cvyB1 PHE 9 HB3 0.01 0.03 -0.19 -0.04 3.06 2.87 2cvyB1 PHE 9 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 2cvyB1 PHE 9 HE2 0.02 -0.01 0.04 -0.04 7.38 7.38 2cvyB1 PHE 9 HZ 0.02 -0.00 0.03 -0.04 7.32 7.32