============================================================================= 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 -8.917 -11.213 5.363 -99.200 -91.000 HIS 7 0.900 0.701 -0.238 7.264 -99.200 -91.000 HIS 17 0.900 7.804 10.688 -3.312 -99.200 -91.000 HIS 18 0.900 12.707 6.899 -2.191 -99.200 -91.000 PHE 19 1.000 12.890 1.244 -6.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA6 PHE 1 HA 0.00 -0.08 0.14 -0.75 4.62 3.93 2jpyA6 PHE 1 HB2 0.00 0.05 0.11 -0.04 3.15 3.27 2jpyA6 PHE 1 HB3 0.00 -0.11 0.16 -0.04 3.06 3.06 2jpyA6 PHE 1 HD2 -0.00 -0.02 0.02 -0.04 7.28 7.24 2jpyA6 PHE 1 HE2 -0.00 0.02 0.01 -0.04 7.38 7.37 2jpyA6 PHE 1 HZ -0.00 0.03 0.01 -0.04 7.32 7.31 2jpyA6 LEU 2 H 0.23 0.08 0.14 -0.55 8.37 8.27 2jpyA6 LEU 2 HA 0.08 -0.02 0.37 -0.75 4.35 4.02 2jpyA6 LEU 2 HB2 0.06 0.23 0.13 -0.04 1.64 2.02 2jpyA6 LEU 2 HB3 0.05 -0.01 0.19 -0.04 1.64 1.83 2jpyA6 LEU 2 HG 0.17 -0.02 -0.43 -0.04 1.64 1.33 2jpyA6 LEU 2 HD13 0.06 0.02 -0.03 -0.04 0.93 0.93 2jpyA6 LEU 2 HD23 0.08 -0.02 0.05 -0.04 0.89 0.96 2jpyA6 SER 3 H 0.09 -0.50 -0.06 -0.55 8.46 7.44 2jpyA6 SER 3 HA 0.04 0.08 0.38 -0.75 4.49 4.23 2jpyA6 SER 3 HB2 0.02 0.11 -0.31 -0.04 3.95 3.73 2jpyA6 SER 3 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 2jpyA6 LEU 4 H 0.09 -0.34 0.15 -0.55 8.37 7.72 2jpyA6 LEU 4 HA 0.06 0.27 0.91 -0.75 4.35 4.83 2jpyA6 LEU 4 HB2 0.04 0.08 -0.07 -0.04 1.64 1.65 2jpyA6 LEU 4 HB3 0.09 0.01 -0.01 -0.04 1.64 1.69 2jpyA6 LEU 4 HG 0.01 -0.06 0.16 -0.04 1.64 1.71 2jpyA6 LEU 4 HD13 -0.01 0.04 0.02 -0.04 0.93 0.94 2jpyA6 LEU 4 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 2jpyA6 ILE 5 H 0.08 -0.21 0.17 -0.55 8.25 7.74 2jpyA6 ILE 5 HA 0.06 0.16 0.54 -0.75 4.18 4.19 2jpyA6 ILE 5 HB 0.04 0.06 0.06 -0.04 1.89 2.01 2jpyA6 ILE 5 HG12 0.08 0.11 0.07 -0.04 1.49 1.71 2jpyA6 ILE 5 HG13 0.11 -0.32 0.22 -0.04 1.21 1.18 2jpyA6 ILE 5 HG23 0.00 0.03 0.04 -0.04 0.93 0.96 2jpyA6 ILE 5 HD13 0.01 0.03 0.08 -0.04 0.88 0.96 2jpyA6 PRO 6 HA 0.03 0.09 0.34 -0.51 4.44 4.39 2jpyA6 PRO 6 HB2 0.04 0.09 -0.08 -0.04 2.28 2.29 2jpyA6 PRO 6 HB3 0.02 0.09 0.02 -0.04 2.02 2.11 2jpyA6 PRO 6 HG2 0.04 0.16 -0.10 -0.04 2.03 2.09 2jpyA6 PRO 6 HG3 0.03 0.08 -0.02 -0.04 2.03 2.08 2jpyA6 PRO 6 HD2 0.07 0.10 -0.45 -0.04 3.68 3.35 2jpyA6 PRO 6 HD3 0.05 -0.04 0.09 -0.04 3.65 3.71 2jpyA6 HIS 7 H 0.14 0.17 -0.41 -0.55 8.41 7.76 2jpyA6 HIS 7 HA 0.01 0.05 0.32 -0.75 4.63 4.26 2jpyA6 HIS 7 HB2 0.01 0.02 0.06 -0.04 3.26 3.32 2jpyA6 HIS 7 HB3 0.02 0.14 0.04 -0.04 3.20 3.35 2jpyA6 HIS 7 HD2 0.01 0.02 0.00 -0.04 6.97 6.95 2jpyA6 HIS 7 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 2jpyA6 ALA 8 H 0.14 0.24 -0.38 -0.55 8.40 7.85 2jpyA6 ALA 8 HA 0.16 0.04 0.38 -0.75 4.34 4.17 2jpyA6 ALA 8 HB3 0.05 0.03 0.11 -0.04 1.41 1.57 2jpyA6 ILE 9 H 0.04 0.32 -0.22 -0.55 8.25 7.84 2jpyA6 ILE 9 HA 0.01 0.03 0.41 -0.75 4.18 3.88 2jpyA6 ILE 9 HB -0.00 0.07 0.20 -0.04 1.89 2.12 2jpyA6 ILE 9 HG12 0.02 0.14 0.15 -0.04 1.49 1.76 2jpyA6 ILE 9 HG13 0.01 -0.03 0.03 -0.04 1.21 1.17 2jpyA6 ILE 9 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 2jpyA6 ILE 9 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 2jpyA6 ASN 10 H -0.03 0.45 0.00 -0.55 8.53 8.40 2jpyA6 ASN 10 HA -0.04 -0.00 0.36 -0.75 4.76 4.32 2jpyA6 ASN 10 HB2 -0.10 0.00 0.11 -0.04 2.88 2.85 2jpyA6 ASN 10 HB3 -0.21 0.12 0.06 -0.04 2.79 2.72 2jpyA6 ASN 10 HD21 -0.07 0.01 -0.27 -0.04 7.03 6.66 2jpyA6 ASN 10 HD22 -0.07 0.00 -0.04 -0.04 7.74 7.59 2jpyA6 ALA 11 H -0.03 0.39 -0.59 -0.55 8.40 7.62 2jpyA6 ALA 11 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 2jpyA6 ALA 11 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 2jpyA6 VAL 12 H 0.01 0.69 -0.12 -0.55 8.24 8.27 2jpyA6 VAL 12 HA 0.02 0.02 0.63 -0.75 4.13 4.04 2jpyA6 VAL 12 HB 0.01 0.12 0.17 -0.04 2.12 2.38 2jpyA6 VAL 12 HG13 0.01 -0.03 0.00 -0.04 0.97 0.91 2jpyA6 VAL 12 HG23 0.01 0.05 0.08 -0.04 0.95 1.05 2jpyA6 SER 13 H 0.00 0.42 -0.10 -0.55 8.46 8.24 2jpyA6 SER 13 HA 0.02 -0.00 0.31 -0.75 4.49 4.07 2jpyA6 SER 13 HB2 -0.02 0.15 0.19 -0.04 3.95 4.24 2jpyA6 SER 13 HB3 -0.02 -0.00 -0.02 -0.04 3.93 3.85 2jpyA6 THR 14 H 0.03 0.23 -0.92 -0.55 8.28 7.08 2jpyA6 THR 14 HA 0.06 0.10 0.58 -0.75 4.39 4.37 2jpyA6 THR 14 HB 0.15 -0.05 0.01 -0.04 4.32 4.39 2jpyA6 THR 14 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 2jpyA6 LEU 15 H 0.08 0.30 0.05 -0.55 8.37 8.25 2jpyA6 LEU 15 HA 0.21 -0.01 0.45 -0.75 4.35 4.25 2jpyA6 LEU 15 HB2 0.03 0.14 0.31 -0.04 1.64 2.07 2jpyA6 LEU 15 HB3 -0.00 0.01 0.01 -0.04 1.64 1.62 2jpyA6 LEU 15 HG 0.02 -0.01 0.10 -0.04 1.64 1.71 2jpyA6 LEU 15 HD13 -0.05 0.01 0.06 -0.04 0.93 0.90 2jpyA6 LEU 15 HD23 -0.28 -0.01 0.05 -0.04 0.89 0.61 2jpyA6 VAL 16 H 0.08 0.45 -0.15 -0.55 8.24 8.08 2jpyA6 VAL 16 HA 0.10 0.07 0.31 -0.75 4.13 3.85 2jpyA6 VAL 16 HB 0.07 0.08 -0.08 -0.04 2.12 2.15 2jpyA6 VAL 16 HG13 0.04 -0.00 -0.00 -0.04 0.97 0.97 2jpyA6 VAL 16 HG23 0.04 0.04 -0.05 -0.04 0.95 0.94 2jpyA6 HIS 17 H 0.17 0.11 -0.80 -0.55 8.41 7.35 2jpyA6 HIS 17 HA -0.02 0.03 0.46 -0.75 4.63 4.35 2jpyA6 HIS 17 HB2 -0.04 0.17 0.21 -0.04 3.26 3.56 2jpyA6 HIS 17 HB3 -0.12 0.06 0.19 -0.04 3.20 3.29 2jpyA6 HIS 17 HD2 -0.37 -0.02 -0.08 -0.04 6.97 6.46 2jpyA6 HIS 17 HE1 -0.05 -0.04 0.01 -0.04 7.75 7.63 2jpyA6 HIS 18 H 0.22 0.50 0.04 -0.55 8.41 8.63 2jpyA6 HIS 18 HA -0.04 0.05 0.52 -0.75 4.63 4.41 2jpyA6 HIS 18 HB2 0.24 0.04 0.21 -0.04 3.26 3.71 2jpyA6 HIS 18 HB3 -0.00 -0.03 0.01 -0.04 3.20 3.14 2jpyA6 HIS 18 HD2 0.13 0.01 -0.00 -0.04 6.97 7.06 2jpyA6 HIS 18 HE1 0.04 -0.02 -0.00 -0.04 7.75 7.72 2jpyA6 PHE 19 H 0.55 0.32 0.08 -0.55 8.34 8.73 2jpyA6 PHE 19 HA 0.04 0.04 0.27 -0.75 4.62 4.21 2jpyA6 PHE 19 HB2 0.04 0.16 0.08 -0.04 3.15 3.40 2jpyA6 PHE 19 HB3 0.02 -0.04 0.04 -0.04 3.06 3.04 2jpyA6 PHE 19 HD2 0.05 0.01 0.06 -0.04 7.28 7.37 2jpyA6 PHE 19 HE2 -0.00 -0.02 0.00 -0.04 7.38 7.32 2jpyA6 PHE 19 HZ -0.01 -0.02 -0.00 -0.04 7.32 7.25