============================================================================= 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 -11.422 -1.076 17.034 -99.200 -91.000 HIS 7 0.900 1.260 0.167 7.257 -99.200 -91.000 HIS 17 0.900 5.863 10.422 -3.143 -99.200 -91.000 HIS 18 0.900 13.091 7.687 -2.212 -99.200 -91.000 PHE 19 1.000 14.125 3.199 -5.022 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA10 PHE 1 HA 0.00 -0.11 0.20 -0.75 4.62 3.96 2jpyA10 PHE 1 HB2 0.00 -0.01 0.09 -0.04 3.15 3.20 2jpyA10 PHE 1 HB3 0.00 -0.03 0.00 -0.04 3.06 3.00 2jpyA10 PHE 1 HD2 0.00 -0.01 0.02 -0.04 7.28 7.26 2jpyA10 PHE 1 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 2jpyA10 PHE 1 HZ 0.00 0.00 0.01 -0.04 7.32 7.29 2jpyA10 LEU 2 H 0.05 0.07 0.07 -0.55 8.37 8.01 2jpyA10 LEU 2 HA 0.03 -0.03 0.35 -0.75 4.35 3.94 2jpyA10 LEU 2 HB2 0.06 0.03 -0.06 -0.04 1.64 1.63 2jpyA10 LEU 2 HB3 0.07 0.17 0.09 -0.04 1.64 1.93 2jpyA10 LEU 2 HG 0.03 -0.15 0.21 -0.04 1.64 1.68 2jpyA10 LEU 2 HD13 0.03 0.02 0.07 -0.04 0.93 1.01 2jpyA10 LEU 2 HD23 0.03 0.03 0.08 -0.04 0.89 0.99 2jpyA10 SER 3 H 0.04 0.09 0.22 -0.55 8.46 8.27 2jpyA10 SER 3 HA 0.04 -0.06 0.39 -0.75 4.49 4.10 2jpyA10 SER 3 HB2 0.07 0.29 -0.15 -0.04 3.95 4.11 2jpyA10 SER 3 HB3 0.05 -0.05 0.23 -0.04 3.93 4.11 2jpyA10 LEU 4 H 0.03 -0.14 -0.50 -0.55 8.37 7.21 2jpyA10 LEU 4 HA 0.04 0.24 0.87 -0.75 4.35 4.75 2jpyA10 LEU 4 HB2 -0.00 0.17 -0.09 -0.04 1.64 1.69 2jpyA10 LEU 4 HB3 -0.00 -0.05 -0.09 -0.04 1.64 1.46 2jpyA10 LEU 4 HG -0.01 0.10 0.03 -0.04 1.64 1.72 2jpyA10 LEU 4 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.84 2jpyA10 LEU 4 HD23 -0.03 -0.02 0.05 -0.04 0.89 0.85 2jpyA10 ILE 5 H 0.03 -0.06 0.06 -0.55 8.25 7.72 2jpyA10 ILE 5 HA 0.02 0.14 0.50 -0.75 4.18 4.08 2jpyA10 ILE 5 HB 0.02 0.04 0.04 -0.04 1.89 1.95 2jpyA10 ILE 5 HG12 0.02 -0.14 0.11 -0.04 1.49 1.44 2jpyA10 ILE 5 HG13 0.01 0.07 0.05 -0.04 1.21 1.30 2jpyA10 ILE 5 HG23 0.01 0.01 0.02 -0.04 0.93 0.94 2jpyA10 ILE 5 HD13 0.01 0.01 -0.08 -0.04 0.88 0.77 2jpyA10 PRO 6 HA 0.03 0.07 0.35 -0.51 4.44 4.38 2jpyA10 PRO 6 HB2 0.03 0.11 -0.05 -0.04 2.28 2.32 2jpyA10 PRO 6 HB3 0.01 0.07 0.03 -0.04 2.02 2.10 2jpyA10 PRO 6 HG2 0.03 0.13 -0.00 -0.04 2.03 2.14 2jpyA10 PRO 6 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 2jpyA10 PRO 6 HD2 0.04 0.14 -0.59 -0.04 3.68 3.23 2jpyA10 PRO 6 HD3 0.03 -0.01 0.11 -0.04 3.65 3.74 2jpyA10 HIS 7 H 0.12 0.22 -0.36 -0.55 8.41 7.85 2jpyA10 HIS 7 HA 0.00 0.04 0.29 -0.75 4.63 4.21 2jpyA10 HIS 7 HB2 0.00 0.06 0.08 -0.04 3.26 3.36 2jpyA10 HIS 7 HB3 -0.00 0.12 0.00 -0.04 3.20 3.28 2jpyA10 HIS 7 HD2 -0.00 0.03 0.01 -0.04 6.97 6.97 2jpyA10 HIS 7 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2jpyA10 ALA 8 H 0.10 0.22 -0.55 -0.55 8.40 7.63 2jpyA10 ALA 8 HA 0.06 0.05 0.42 -0.75 4.34 4.11 2jpyA10 ALA 8 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2jpyA10 ILE 9 H 0.05 0.37 0.01 -0.55 8.25 8.13 2jpyA10 ILE 9 HA 0.03 0.01 0.43 -0.75 4.18 3.89 2jpyA10 ILE 9 HB 0.02 0.03 0.15 -0.04 1.89 2.06 2jpyA10 ILE 9 HG12 0.02 -0.02 0.04 -0.04 1.49 1.49 2jpyA10 ILE 9 HG13 0.03 0.19 0.13 -0.04 1.21 1.52 2jpyA10 ILE 9 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 2jpyA10 ILE 9 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 2jpyA10 ASN 10 H 0.03 0.75 -0.01 -0.55 8.53 8.76 2jpyA10 ASN 10 HA -0.00 -0.01 0.28 -0.75 4.76 4.27 2jpyA10 ASN 10 HB2 -0.03 0.01 -0.01 -0.04 2.88 2.81 2jpyA10 ASN 10 HB3 -0.05 0.08 -0.00 -0.04 2.79 2.78 2jpyA10 ASN 10 HD21 -0.07 0.00 -0.05 -0.04 7.03 6.87 2jpyA10 ASN 10 HD22 -0.07 -0.03 -0.07 -0.04 7.74 7.53 2jpyA10 ALA 11 H 0.09 0.44 -0.47 -0.55 8.40 7.92 2jpyA10 ALA 11 HA 0.06 -0.00 0.39 -0.75 4.34 4.03 2jpyA10 ALA 11 HB3 0.12 0.05 0.16 -0.04 1.41 1.70 2jpyA10 VAL 12 H 0.05 0.45 0.07 -0.55 8.24 8.26 2jpyA10 VAL 12 HA 0.03 -0.00 0.47 -0.75 4.13 3.88 2jpyA10 VAL 12 HB 0.03 0.06 0.18 -0.04 2.12 2.35 2jpyA10 VAL 12 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 2jpyA10 VAL 12 HG23 0.02 0.05 0.11 -0.04 0.95 1.09 2jpyA10 SER 13 H 0.04 0.90 -0.07 -0.55 8.46 8.78 2jpyA10 SER 13 HA 0.05 -0.04 0.32 -0.75 4.49 4.06 2jpyA10 SER 13 HB2 0.02 0.13 -0.05 -0.04 3.95 4.02 2jpyA10 SER 13 HB3 0.02 -0.00 -0.05 -0.04 3.93 3.85 2jpyA10 THR 14 H 0.06 0.42 -1.01 -0.55 8.28 7.20 2jpyA10 THR 14 HA 0.11 0.03 0.56 -0.75 4.39 4.34 2jpyA10 THR 14 HB 0.10 0.02 0.15 -0.04 4.32 4.55 2jpyA10 THR 14 HG23 0.10 -0.05 0.05 -0.04 1.22 1.28 2jpyA10 LEU 15 H 0.09 0.54 0.11 -0.55 8.37 8.57 2jpyA10 LEU 15 HA 0.20 -0.02 0.47 -0.75 4.35 4.24 2jpyA10 LEU 15 HB2 0.04 0.23 0.29 -0.04 1.64 2.16 2jpyA10 LEU 15 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.61 2jpyA10 LEU 15 HG 0.03 -0.01 0.09 -0.04 1.64 1.71 2jpyA10 LEU 15 HD13 -0.04 -0.00 0.05 -0.04 0.93 0.90 2jpyA10 LEU 15 HD23 -0.20 -0.02 0.06 -0.04 0.89 0.69 2jpyA10 VAL 16 H 0.10 0.31 -0.28 -0.55 8.24 7.82 2jpyA10 VAL 16 HA 0.10 0.04 0.37 -0.75 4.13 3.88 2jpyA10 VAL 16 HB 0.09 0.12 -0.05 -0.04 2.12 2.23 2jpyA10 VAL 16 HG13 0.05 -0.01 0.03 -0.04 0.97 1.00 2jpyA10 VAL 16 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 2jpyA10 HIS 17 H 0.21 0.11 -0.70 -0.55 8.41 7.48 2jpyA10 HIS 17 HA 0.04 0.06 0.56 -0.75 4.63 4.53 2jpyA10 HIS 17 HB2 0.04 0.10 0.16 -0.04 3.26 3.51 2jpyA10 HIS 17 HB3 0.06 0.05 0.25 -0.04 3.20 3.52 2jpyA10 HIS 17 HD2 -0.04 -0.02 -0.11 -0.04 6.97 6.76 2jpyA10 HIS 17 HE1 -0.01 -0.04 0.00 -0.04 7.75 7.66 2jpyA10 HIS 18 H 0.29 0.67 0.11 -0.55 8.41 8.93 2jpyA10 HIS 18 HA -0.09 0.07 0.55 -0.75 4.63 4.41 2jpyA10 HIS 18 HB2 0.12 0.00 0.13 -0.04 3.26 3.47 2jpyA10 HIS 18 HB3 0.21 -0.12 0.18 -0.04 3.20 3.42 2jpyA10 HIS 18 HD2 -0.27 0.06 -0.11 -0.04 6.97 6.61 2jpyA10 HIS 18 HE1 -0.04 -0.03 -0.01 -0.04 7.75 7.62 2jpyA10 PHE 19 H 0.42 0.16 0.07 -0.55 8.34 8.44 2jpyA10 PHE 19 HA -0.00 0.05 0.30 -0.75 4.62 4.22 2jpyA10 PHE 19 HB2 -0.00 0.17 0.17 -0.04 3.15 3.45 2jpyA10 PHE 19 HB3 -0.02 -0.05 0.07 -0.04 3.06 3.03 2jpyA10 PHE 19 HD2 -0.07 0.00 0.05 -0.04 7.28 7.22 2jpyA10 PHE 19 HE2 -0.16 -0.02 -0.00 -0.04 7.38 7.16 2jpyA10 PHE 19 HZ -0.14 -0.02 -0.01 -0.04 7.32 7.12