============================================================================= 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 -9.235 -10.431 4.084 -99.200 -91.000 HIS 7 0.900 -3.042 1.206 8.306 -99.200 -91.000 HIS 17 0.900 7.008 10.674 -3.151 -99.200 -91.000 HIS 18 0.900 14.198 7.272 -4.497 -99.200 -91.000 PHE 19 1.000 13.445 1.593 -6.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA3 PHE 1 HA -0.02 -0.00 0.11 -0.75 4.62 3.96 2jpyA3 PHE 1 HB2 -0.01 -0.05 0.14 -0.04 3.15 3.19 2jpyA3 PHE 1 HB3 -0.01 0.04 0.06 -0.04 3.06 3.12 2jpyA3 PHE 1 HD2 -0.01 -0.03 0.03 -0.04 7.28 7.23 2jpyA3 PHE 1 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 2jpyA3 PHE 1 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 2jpyA3 LEU 2 H -0.23 0.32 0.04 -0.55 8.37 7.95 2jpyA3 LEU 2 HA -0.36 0.05 0.74 -0.75 4.35 4.02 2jpyA3 LEU 2 HB2 -0.18 -0.00 0.15 -0.04 1.64 1.57 2jpyA3 LEU 2 HB3 -0.37 0.03 0.09 -0.04 1.64 1.36 2jpyA3 LEU 2 HG -0.13 -0.01 0.19 -0.04 1.64 1.65 2jpyA3 LEU 2 HD13 -0.09 0.00 0.08 -0.04 0.93 0.88 2jpyA3 LEU 2 HD23 -0.20 0.02 0.07 -0.04 0.89 0.74 2jpyA3 SER 3 H -0.09 -0.00 0.17 -0.55 8.46 7.98 2jpyA3 SER 3 HA -0.07 0.10 0.43 -0.75 4.49 4.21 2jpyA3 SER 3 HB2 -0.05 -0.04 -0.30 -0.04 3.95 3.52 2jpyA3 SER 3 HB3 -0.06 -0.00 0.03 -0.04 3.93 3.85 2jpyA3 LEU 4 H -0.03 0.10 0.19 -0.55 8.37 8.08 2jpyA3 LEU 4 HA -0.18 0.21 0.82 -0.75 4.35 4.44 2jpyA3 LEU 4 HB2 0.03 0.07 0.13 -0.04 1.64 1.83 2jpyA3 LEU 4 HB3 0.01 0.02 0.10 -0.04 1.64 1.73 2jpyA3 LEU 4 HG -0.10 0.01 0.07 -0.04 1.64 1.57 2jpyA3 LEU 4 HD13 -0.07 0.03 -0.21 -0.04 0.93 0.65 2jpyA3 LEU 4 HD23 0.00 0.01 0.01 -0.04 0.89 0.88 2jpyA3 ILE 5 H -0.03 -0.02 0.01 -0.55 8.25 7.66 2jpyA3 ILE 5 HA 0.05 0.12 0.56 -0.75 4.18 4.15 2jpyA3 ILE 5 HB -0.01 0.06 0.02 -0.04 1.89 1.91 2jpyA3 ILE 5 HG12 -0.07 -0.18 0.23 -0.04 1.49 1.43 2jpyA3 ILE 5 HG13 -0.06 0.07 0.06 -0.04 1.21 1.24 2jpyA3 ILE 5 HG23 0.03 0.01 0.01 -0.04 0.93 0.95 2jpyA3 ILE 5 HD13 0.17 0.00 -0.03 -0.04 0.88 0.98 2jpyA3 PRO 6 HA 0.05 0.08 0.33 -0.51 4.44 4.39 2jpyA3 PRO 6 HB2 0.19 0.08 -0.06 -0.04 2.28 2.45 2jpyA3 PRO 6 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 2jpyA3 PRO 6 HG2 0.00 0.18 -0.00 -0.04 2.03 2.17 2jpyA3 PRO 6 HG3 0.01 0.05 -0.01 -0.04 2.03 2.04 2jpyA3 PRO 6 HD2 -0.04 0.22 -0.59 -0.04 3.68 3.23 2jpyA3 PRO 6 HD3 -0.02 -0.03 -0.02 -0.04 3.65 3.54 2jpyA3 HIS 7 H 0.17 0.19 -0.53 -0.55 8.41 7.69 2jpyA3 HIS 7 HA 0.01 0.09 0.48 -0.75 4.63 4.46 2jpyA3 HIS 7 HB2 0.01 0.15 0.09 -0.04 3.26 3.48 2jpyA3 HIS 7 HB3 0.01 0.00 -0.01 -0.04 3.20 3.16 2jpyA3 HIS 7 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 2jpyA3 HIS 7 HE1 0.00 0.02 -0.02 -0.04 7.75 7.70 2jpyA3 ALA 8 H 0.11 0.26 -0.16 -0.55 8.40 8.05 2jpyA3 ALA 8 HA 0.05 0.03 0.38 -0.75 4.34 4.05 2jpyA3 ALA 8 HB3 0.05 0.06 0.14 -0.04 1.41 1.61 2jpyA3 ILE 9 H 0.05 0.35 -0.32 -0.55 8.25 7.78 2jpyA3 ILE 9 HA 0.02 0.01 0.38 -0.75 4.18 3.84 2jpyA3 ILE 9 HB 0.03 0.18 0.08 -0.04 1.89 2.14 2jpyA3 ILE 9 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 2jpyA3 ILE 9 HG13 0.03 0.12 0.05 -0.04 1.21 1.38 2jpyA3 ILE 9 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.85 2jpyA3 ILE 9 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.84 2jpyA3 ASN 10 H 0.02 0.30 -0.29 -0.55 8.53 8.01 2jpyA3 ASN 10 HA -0.01 0.01 0.32 -0.75 4.76 4.32 2jpyA3 ASN 10 HB2 -0.06 0.02 0.19 -0.04 2.88 2.98 2jpyA3 ASN 10 HB3 -0.04 0.06 0.17 -0.04 2.79 2.95 2jpyA3 ASN 10 HD21 -0.04 0.00 -0.14 -0.04 7.03 6.81 2jpyA3 ASN 10 HD22 -0.05 -0.01 -0.08 -0.04 7.74 7.56 2jpyA3 ALA 11 H 0.00 0.34 -0.13 -0.55 8.40 8.07 2jpyA3 ALA 11 HA -0.00 0.01 0.36 -0.75 4.34 3.96 2jpyA3 ALA 11 HB3 0.00 0.04 0.10 -0.04 1.41 1.51 2jpyA3 VAL 12 H 0.01 0.36 -0.28 -0.55 8.24 7.79 2jpyA3 VAL 12 HA 0.00 0.00 0.51 -0.75 4.13 3.89 2jpyA3 VAL 12 HB 0.02 0.11 0.26 -0.04 2.12 2.46 2jpyA3 VAL 12 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.86 2jpyA3 VAL 12 HG23 0.01 0.05 0.05 -0.04 0.95 1.01 2jpyA3 SER 13 H 0.02 0.89 0.15 -0.55 8.46 8.98 2jpyA3 SER 13 HA 0.04 -0.03 0.31 -0.75 4.49 4.06 2jpyA3 SER 13 HB2 0.04 -0.05 0.08 -0.04 3.95 3.97 2jpyA3 SER 13 HB3 0.02 0.05 0.04 -0.04 3.93 4.00 2jpyA3 THR 14 H 0.03 0.23 -1.26 -0.55 8.28 6.73 2jpyA3 THR 14 HA 0.07 0.06 0.61 -0.75 4.39 4.37 2jpyA3 THR 14 HB 0.03 0.13 0.15 -0.04 4.32 4.59 2jpyA3 THR 14 HG23 0.01 -0.04 0.02 -0.04 1.22 1.17 2jpyA3 LEU 15 H 0.05 0.50 0.24 -0.55 8.37 8.61 2jpyA3 LEU 15 HA 0.11 -0.04 0.48 -0.75 4.35 4.15 2jpyA3 LEU 15 HB2 0.00 0.14 0.33 -0.04 1.64 2.07 2jpyA3 LEU 15 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 2jpyA3 LEU 15 HG -0.06 0.00 0.12 -0.04 1.64 1.66 2jpyA3 LEU 15 HD13 -0.10 -0.00 0.03 -0.04 0.93 0.82 2jpyA3 LEU 15 HD23 -0.38 -0.02 0.07 -0.04 0.89 0.51 2jpyA3 VAL 16 H 0.08 0.44 -0.23 -0.55 8.24 7.97 2jpyA3 VAL 16 HA 0.10 0.05 0.28 -0.75 4.13 3.80 2jpyA3 VAL 16 HB 0.07 0.11 -0.10 -0.04 2.12 2.15 2jpyA3 VAL 16 HG13 0.04 -0.01 0.01 -0.04 0.97 0.97 2jpyA3 VAL 16 HG23 0.04 0.02 -0.09 -0.04 0.95 0.89 2jpyA3 HIS 17 H 0.20 0.22 -0.90 -0.55 8.41 7.39 2jpyA3 HIS 17 HA 0.04 0.03 0.46 -0.75 4.63 4.41 2jpyA3 HIS 17 HB2 0.04 0.07 0.23 -0.04 3.26 3.57 2jpyA3 HIS 17 HB3 0.07 0.00 0.20 -0.04 3.20 3.43 2jpyA3 HIS 17 HD2 -0.03 -0.02 -0.16 -0.04 6.97 6.72 2jpyA3 HIS 17 HE1 -0.00 -0.04 0.01 -0.04 7.75 7.67 2jpyA3 HIS 18 H 0.34 0.30 0.04 -0.55 8.41 8.54 2jpyA3 HIS 18 HA 0.07 0.10 0.63 -0.75 4.63 4.68 2jpyA3 HIS 18 HB2 0.16 -0.01 0.11 -0.04 3.26 3.49 2jpyA3 HIS 18 HB3 0.29 -0.08 0.17 -0.04 3.20 3.54 2jpyA3 HIS 18 HD2 0.07 -0.02 0.00 -0.04 6.97 6.98 2jpyA3 HIS 18 HE1 -0.10 -0.02 -0.02 -0.04 7.75 7.57 2jpyA3 PHE 19 H 0.51 0.19 0.11 -0.55 8.34 8.60 2jpyA3 PHE 19 HA 0.01 0.03 0.24 -0.75 4.62 4.15 2jpyA3 PHE 19 HB2 0.02 0.16 0.12 -0.04 3.15 3.41 2jpyA3 PHE 19 HB3 0.00 -0.04 0.04 -0.04 3.06 3.02 2jpyA3 PHE 19 HD2 -0.05 -0.01 0.05 -0.04 7.28 7.24 2jpyA3 PHE 19 HE2 -0.11 -0.02 0.00 -0.04 7.38 7.22 2jpyA3 PHE 19 HZ -0.09 -0.02 -0.00 -0.04 7.32 7.17