============================================================================= 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. TYR 3 0.840 23.788 20.544 13.816 -99.200 -91.000 PHE 5 1.000 25.125 16.231 10.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n59P1 ALA 2 HA 0.01 -0.05 0.20 -0.75 4.34 3.75 1n59P1 ALA 2 HB3 0.01 -0.04 0.06 -0.04 1.41 1.39 1n59P1 VAL 3 H 0.02 0.07 0.10 -0.55 8.24 7.88 1n59P1 VAL 3 HA 0.05 0.05 0.66 -0.75 4.13 4.13 1n59P1 VAL 3 HB 0.04 -0.05 0.11 -0.04 2.12 2.19 1n59P1 VAL 3 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 1n59P1 VAL 3 HG23 0.11 0.02 0.08 -0.04 0.95 1.12 1n59P1 TYR 4 H 0.01 0.05 0.15 -0.55 8.29 7.95 1n59P1 TYR 4 HA -0.16 0.20 0.65 -0.75 4.56 4.49 1n59P1 TYR 4 HB2 -0.26 0.05 0.04 -0.04 3.06 2.85 1n59P1 TYR 4 HB3 -0.85 -0.05 0.01 -0.04 2.98 2.06 1n59P1 TYR 4 HD2 -0.47 0.01 -0.07 -0.04 7.15 6.57 1n59P1 TYR 4 HE2 -0.08 -0.04 -0.02 -0.04 6.85 6.67 1n59P1 ASN 5 H -0.93 0.16 0.08 -0.55 8.53 7.29 1n59P1 ASN 5 HA -0.28 0.13 0.75 -0.75 4.76 4.61 1n59P1 ASN 5 HB2 -0.49 -0.03 0.19 -0.04 2.88 2.51 1n59P1 ASN 5 HB3 -0.28 0.04 0.06 -0.04 2.79 2.57 1n59P1 ASN 5 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.91 1n59P1 ASN 5 HD22 -0.14 -0.02 0.03 -0.04 7.74 7.57 1n59P1 PHE 6 H -0.08 0.20 0.01 -0.55 8.34 7.92 1n59P1 PHE 6 HA -0.07 0.01 0.35 -0.75 4.62 4.15 1n59P1 PHE 6 HB2 -0.02 -0.01 0.06 -0.04 3.15 3.14 1n59P1 PHE 6 HB3 0.02 0.08 0.01 -0.04 3.06 3.14 1n59P1 PHE 6 HD2 0.08 0.01 0.03 -0.04 7.28 7.36 1n59P1 PHE 6 HE2 0.09 0.00 0.01 -0.04 7.38 7.44 1n59P1 PHE 6 HZ 0.08 -0.01 0.02 -0.04 7.32 7.37 1n59P1 ALA 7 H 0.19 0.04 0.15 -0.55 8.40 8.24 1n59P1 ALA 7 HA 0.02 0.16 0.65 -0.75 4.34 4.42 1n59P1 ALA 7 HB3 0.06 0.00 0.09 -0.04 1.41 1.53 1n59P1 THR 8 H 0.03 0.12 0.16 -0.55 8.28 8.04 1n59P1 THR 8 HA 0.03 0.16 0.72 -0.75 4.39 4.54 1n59P1 THR 8 HB 0.01 -0.00 0.05 -0.04 4.32 4.34 1n59P1 THR 8 HG23 0.01 0.02 -0.02 -0.04 1.22 1.19 1n59P1 MET 9 H 0.01 0.17 0.07 -0.55 8.47 8.18 1n59P1 MET 9 HA 0.02 0.21 0.50 -0.75 4.52 4.50 1n59P1 MET 9 HB2 0.01 0.01 0.09 -0.04 2.15 2.21 1n59P1 MET 9 HB3 0.01 0.03 0.05 -0.04 2.03 2.08 1n59P1 MET 9 HG2 0.03 0.04 -0.12 -0.04 2.63 2.53 1n59P1 MET 9 HG3 0.02 0.02 -0.05 -0.04 2.56 2.50 1n59P1 MET 9 HE3 -0.02 0.01 0.01 -0.04 2.10 2.06