============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 -8.541 -11.767 11.574 -99.200 -91.000 HIS 7 0.900 -0.255 0.866 7.655 -99.200 -91.000 HIS 17 0.900 9.017 10.154 -2.255 -99.200 -91.000 HIS 18 0.900 14.719 5.336 -5.940 -99.200 -91.000 PHE 19 1.000 10.843 0.573 -8.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA8 PHE 1 HA 0.00 -0.05 0.20 -0.75 4.62 4.01 2jpyA8 PHE 1 HB2 -0.00 -0.05 0.16 -0.04 3.15 3.21 2jpyA8 PHE 1 HB3 -0.00 0.04 0.05 -0.04 3.06 3.12 2jpyA8 PHE 1 HD2 -0.00 -0.01 0.03 -0.04 7.28 7.26 2jpyA8 PHE 1 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 2jpyA8 PHE 1 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 2jpyA8 LEU 2 H 0.04 0.09 0.08 -0.55 8.37 8.02 2jpyA8 LEU 2 HA 0.04 -0.00 0.41 -0.75 4.35 4.04 2jpyA8 LEU 2 HB2 0.03 0.05 0.05 -0.04 1.64 1.73 2jpyA8 LEU 2 HB3 0.02 -0.13 0.20 -0.04 1.64 1.69 2jpyA8 LEU 2 HG -0.01 0.05 0.12 -0.04 1.64 1.75 2jpyA8 LEU 2 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 2jpyA8 LEU 2 HD23 -0.01 0.00 0.04 -0.04 0.89 0.89 2jpyA8 SER 3 H 0.04 0.10 0.18 -0.55 8.46 8.23 2jpyA8 SER 3 HA 0.05 -0.04 0.33 -0.75 4.49 4.08 2jpyA8 SER 3 HB2 0.04 -0.05 -0.08 -0.04 3.95 3.82 2jpyA8 SER 3 HB3 0.06 0.25 -0.03 -0.04 3.93 4.16 2jpyA8 LEU 4 H 0.06 -0.10 -0.27 -0.55 8.37 7.52 2jpyA8 LEU 4 HA 0.05 0.23 0.91 -0.75 4.35 4.78 2jpyA8 LEU 4 HB2 0.09 0.41 -0.02 -0.04 1.64 2.08 2jpyA8 LEU 4 HB3 0.07 -0.14 0.12 -0.04 1.64 1.65 2jpyA8 LEU 4 HG 0.02 -0.08 -0.08 -0.04 1.64 1.46 2jpyA8 LEU 4 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 2jpyA8 LEU 4 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.90 2jpyA8 ILE 5 H 0.05 0.11 0.14 -0.55 8.25 8.00 2jpyA8 ILE 5 HA 0.04 0.14 0.51 -0.75 4.18 4.11 2jpyA8 ILE 5 HB 0.03 0.01 0.07 -0.04 1.89 1.95 2jpyA8 ILE 5 HG12 0.04 -0.03 0.13 -0.04 1.49 1.59 2jpyA8 ILE 5 HG13 0.02 0.05 0.04 -0.04 1.21 1.29 2jpyA8 ILE 5 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 2jpyA8 ILE 5 HD13 0.04 0.00 -0.06 -0.04 0.88 0.82 2jpyA8 PRO 6 HA 0.02 0.10 0.37 -0.51 4.44 4.42 2jpyA8 PRO 6 HB2 0.03 0.07 -0.05 -0.04 2.28 2.30 2jpyA8 PRO 6 HB3 0.01 0.09 0.06 -0.04 2.02 2.15 2jpyA8 PRO 6 HG2 0.03 -0.01 0.10 -0.04 2.03 2.11 2jpyA8 PRO 6 HG3 0.02 0.11 0.09 -0.04 2.03 2.21 2jpyA8 PRO 6 HD2 0.06 0.01 -0.14 -0.04 3.68 3.56 2jpyA8 PRO 6 HD3 0.04 0.09 0.21 -0.04 3.65 3.94 2jpyA8 HIS 7 H 0.13 0.16 -0.48 -0.55 8.41 7.67 2jpyA8 HIS 7 HA 0.00 0.05 0.33 -0.75 4.63 4.25 2jpyA8 HIS 7 HB2 0.01 0.04 -0.01 -0.04 3.26 3.26 2jpyA8 HIS 7 HB3 0.00 0.16 -0.04 -0.04 3.20 3.28 2jpyA8 HIS 7 HD2 0.00 0.03 0.01 -0.04 6.97 6.97 2jpyA8 HIS 7 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.68 2jpyA8 ALA 8 H 0.11 0.25 -0.51 -0.55 8.40 7.71 2jpyA8 ALA 8 HA 0.10 0.04 0.40 -0.75 4.34 4.12 2jpyA8 ALA 8 HB3 0.03 0.04 0.12 -0.04 1.41 1.57 2jpyA8 ILE 9 H 0.04 0.35 -0.15 -0.55 8.25 7.93 2jpyA8 ILE 9 HA 0.01 -0.00 0.37 -0.75 4.18 3.80 2jpyA8 ILE 9 HB -0.00 0.10 0.12 -0.04 1.89 2.07 2jpyA8 ILE 9 HG12 0.02 0.12 0.20 -0.04 1.49 1.78 2jpyA8 ILE 9 HG13 0.01 -0.04 0.06 -0.04 1.21 1.20 2jpyA8 ILE 9 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2jpyA8 ILE 9 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 2jpyA8 ASN 10 H -0.01 0.31 -0.27 -0.55 8.53 8.01 2jpyA8 ASN 10 HA -0.02 0.00 0.35 -0.75 4.76 4.34 2jpyA8 ASN 10 HB2 -0.12 -0.03 0.10 -0.04 2.88 2.79 2jpyA8 ASN 10 HB3 -0.12 0.15 0.05 -0.04 2.79 2.84 2jpyA8 ASN 10 HD21 -0.11 -0.02 0.01 -0.04 7.03 6.87 2jpyA8 ASN 10 HD22 -0.07 -0.00 -0.00 -0.04 7.74 7.63 2jpyA8 ALA 11 H 0.06 0.37 -0.37 -0.55 8.40 7.92 2jpyA8 ALA 11 HA 0.04 0.03 0.44 -0.75 4.34 4.10 2jpyA8 ALA 11 HB3 0.06 0.01 0.14 -0.04 1.41 1.58 2jpyA8 VAL 12 H 0.01 0.52 0.02 -0.55 8.24 8.25 2jpyA8 VAL 12 HA -0.02 -0.02 0.44 -0.75 4.13 3.76 2jpyA8 VAL 12 HB -0.01 0.15 0.14 -0.04 2.12 2.36 2jpyA8 VAL 12 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 2jpyA8 VAL 12 HG23 -0.01 0.05 0.03 -0.04 0.95 0.98 2jpyA8 SER 13 H 0.01 0.50 -0.30 -0.55 8.46 8.12 2jpyA8 SER 13 HA 0.02 -0.04 0.29 -0.75 4.49 4.01 2jpyA8 SER 13 HB2 0.01 0.21 0.13 -0.04 3.95 4.26 2jpyA8 SER 13 HB3 0.03 -0.00 -0.02 -0.04 3.93 3.89 2jpyA8 THR 14 H 0.02 0.46 -1.01 -0.55 8.28 7.20 2jpyA8 THR 14 HA 0.06 0.07 0.59 -0.75 4.39 4.36 2jpyA8 THR 14 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 2jpyA8 THR 14 HG23 0.01 -0.03 0.01 -0.04 1.22 1.17 2jpyA8 LEU 15 H 0.00 0.40 0.18 -0.55 8.37 8.41 2jpyA8 LEU 15 HA 0.04 0.01 0.45 -0.75 4.35 4.09 2jpyA8 LEU 15 HB2 -0.10 0.16 0.28 -0.04 1.64 1.93 2jpyA8 LEU 15 HB3 -0.31 -0.02 0.00 -0.04 1.64 1.27 2jpyA8 LEU 15 HG -0.09 -0.00 0.09 -0.04 1.64 1.60 2jpyA8 LEU 15 HD13 -0.16 -0.00 0.04 -0.04 0.93 0.77 2jpyA8 LEU 15 HD23 -0.55 -0.01 0.06 -0.04 0.89 0.35 2jpyA8 VAL 16 H 0.03 0.38 -0.29 -0.55 8.24 7.81 2jpyA8 VAL 16 HA 0.10 -0.02 0.31 -0.75 4.13 3.76 2jpyA8 VAL 16 HB 0.06 0.15 -0.09 -0.04 2.12 2.20 2jpyA8 VAL 16 HG13 0.04 -0.01 0.00 -0.04 0.97 0.96 2jpyA8 VAL 16 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2jpyA8 HIS 17 H 0.19 0.27 -0.79 -0.55 8.41 7.53 2jpyA8 HIS 17 HA 0.04 0.01 0.42 -0.75 4.63 4.35 2jpyA8 HIS 17 HB2 0.05 0.03 0.25 -0.04 3.26 3.55 2jpyA8 HIS 17 HB3 0.09 0.03 0.14 -0.04 3.20 3.41 2jpyA8 HIS 17 HD2 0.03 -0.01 -0.11 -0.04 6.97 6.83 2jpyA8 HIS 17 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 2jpyA8 HIS 18 H 0.33 0.26 -0.14 -0.55 8.41 8.32 2jpyA8 HIS 18 HA 0.08 0.13 0.72 -0.75 4.63 4.81 2jpyA8 HIS 18 HB2 0.18 -0.02 0.08 -0.04 3.26 3.46 2jpyA8 HIS 18 HB3 0.30 -0.07 0.16 -0.04 3.20 3.56 2jpyA8 HIS 18 HD2 0.07 -0.02 -0.00 -0.04 6.97 6.97 2jpyA8 HIS 18 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.58 2jpyA8 PHE 19 H 0.69 0.35 0.11 -0.55 8.34 8.94 2jpyA8 PHE 19 HA 0.13 -0.00 0.16 -0.75 4.62 4.15 2jpyA8 PHE 19 HB2 0.06 0.18 -0.00 -0.04 3.15 3.35 2jpyA8 PHE 19 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 2jpyA8 PHE 19 HD2 0.05 0.02 0.08 -0.04 7.28 7.38 2jpyA8 PHE 19 HE2 -0.03 -0.02 0.01 -0.04 7.38 7.31 2jpyA8 PHE 19 HZ -0.02 -0.02 0.01 -0.04 7.32 7.24