============================================================================= 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 3 1.000 32.985 7.308 16.925 -99.200 -91.000 TYR 8 0.840 40.485 -3.290 19.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hpjC1 ARG 1 HA 0.01 -0.11 0.21 -0.75 4.34 3.69 3hpjC1 ARG 1 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 3hpjC1 ARG 1 HB3 0.02 -0.01 0.00 -0.04 1.80 1.77 3hpjC1 ARG 1 HG2 0.01 0.03 -0.08 -0.04 1.67 1.59 3hpjC1 ARG 1 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 3hpjC1 ARG 1 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3hpjC1 ARG 1 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 3hpjC1 MET 2 H 0.02 0.03 0.05 -0.55 8.47 8.02 3hpjC1 MET 2 HA 0.06 0.03 0.44 -0.75 4.52 4.29 3hpjC1 MET 2 HB2 0.01 -0.04 0.01 -0.04 2.15 2.09 3hpjC1 MET 2 HB3 0.05 0.17 -0.00 -0.04 2.03 2.21 3hpjC1 MET 2 HG2 0.03 -0.00 0.02 -0.04 2.63 2.63 3hpjC1 MET 2 HG3 0.02 -0.05 0.04 -0.04 2.56 2.52 3hpjC1 MET 2 HE3 0.00 0.01 -0.02 -0.04 2.10 2.05 3hpjC1 PHE 3 H 0.20 0.06 0.14 -0.55 8.34 8.19 3hpjC1 PHE 3 HA -0.01 0.10 0.60 -0.75 4.62 4.56 3hpjC1 PHE 3 HB2 -0.01 -0.00 0.17 -0.04 3.15 3.26 3hpjC1 PHE 3 HB3 -0.02 0.03 0.09 -0.04 3.06 3.13 3hpjC1 PHE 3 HD2 -0.02 0.17 0.09 -0.04 7.28 7.49 3hpjC1 PHE 3 HE2 -0.02 -0.01 0.02 -0.04 7.38 7.33 3hpjC1 PHE 3 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 3hpjC1 PRO 4 HA -0.16 0.10 0.33 -0.51 4.44 4.20 3hpjC1 PRO 4 HB2 -0.41 -0.01 0.03 -0.04 2.28 1.85 3hpjC1 PRO 4 HB3 -0.20 0.01 0.08 -0.04 2.02 1.87 3hpjC1 PRO 4 HG2 -0.29 0.00 0.08 -0.04 2.03 1.78 3hpjC1 PRO 4 HG3 -0.17 0.06 0.07 -0.04 2.03 1.96 3hpjC1 PRO 4 HD2 -1.02 0.05 0.22 -0.04 3.68 2.89 3hpjC1 PRO 4 HD3 -0.15 0.22 0.23 -0.04 3.65 3.91 3hpjC1 ASN 5 H -0.71 0.10 -0.24 -0.55 8.53 7.13 3hpjC1 ASN 5 HA -0.12 0.18 0.76 -0.75 4.76 4.82 3hpjC1 ASN 5 HB2 -0.11 -0.02 -0.10 -0.04 2.88 2.61 3hpjC1 ASN 5 HB3 -0.09 0.04 -0.21 -0.04 2.79 2.49 3hpjC1 ASN 5 HD21 -0.13 -0.01 -0.15 -0.04 7.03 6.71 3hpjC1 ASN 5 HD22 -0.13 0.09 -0.15 -0.04 7.74 7.51 3hpjC1 ALA 6 H -0.08 0.17 0.08 -0.55 8.40 8.03 3hpjC1 ALA 6 HA 0.05 0.23 0.69 -0.75 4.34 4.56 3hpjC1 ALA 6 HB3 -0.04 0.01 0.08 -0.04 1.41 1.41 3hpjC1 PRO 7 HA -0.05 0.00 0.44 -0.51 4.44 4.32 3hpjC1 PRO 7 HB2 0.04 0.10 -0.06 -0.04 2.28 2.32 3hpjC1 PRO 7 HB3 0.06 0.00 0.05 -0.04 2.02 2.09 3hpjC1 PRO 7 HG2 0.02 0.02 0.02 -0.04 2.03 2.05 3hpjC1 PRO 7 HG3 0.05 0.03 0.03 -0.04 2.03 2.10 3hpjC1 PRO 7 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 3hpjC1 PRO 7 HD3 0.14 0.23 -0.02 -0.04 3.65 3.97 3hpjC1 TYR 8 H -0.04 0.07 0.15 -0.55 8.29 7.92 3hpjC1 TYR 8 HA 0.02 0.02 0.54 -0.75 4.56 4.39 3hpjC1 TYR 8 HB2 0.01 -0.05 0.13 -0.04 3.06 3.11 3hpjC1 TYR 8 HB3 0.01 0.14 -0.01 -0.04 2.98 3.08 3hpjC1 TYR 8 HD2 0.01 -0.02 0.06 -0.04 7.15 7.16 3hpjC1 TYR 8 HE2 0.00 -0.01 0.02 -0.04 6.85 6.82 3hpjC1 LEU 9 H 0.13 0.08 0.08 -0.55 8.37 8.12 3hpjC1 LEU 9 HA 0.06 0.16 0.42 -0.75 4.35 4.24 3hpjC1 LEU 9 HB2 0.06 -0.01 0.08 -0.04 1.64 1.73 3hpjC1 LEU 9 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 3hpjC1 LEU 9 HG 0.05 0.03 0.06 -0.04 1.64 1.74 3hpjC1 LEU 9 HD13 0.03 -0.00 0.02 -0.04 0.93 0.94 3hpjC1 LEU 9 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87