============================================================================= 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 -7.125 -7.678 12.943 -99.200 -91.000 HIS 7 0.900 1.214 0.209 7.259 -99.200 -91.000 HIS 17 0.900 7.238 10.497 -2.917 -99.200 -91.000 HIS 18 0.900 14.083 6.544 -3.100 -99.200 -91.000 PHE 19 1.000 13.718 2.116 -5.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA1 PHE 1 HA 0.00 -0.07 0.20 -0.75 4.62 4.00 2jpyA1 PHE 1 HB2 -0.00 0.01 -0.16 -0.04 3.15 2.95 2jpyA1 PHE 1 HB3 -0.00 0.02 0.01 -0.04 3.06 3.05 2jpyA1 PHE 1 HD2 -0.00 -0.04 -0.06 -0.04 7.28 7.14 2jpyA1 PHE 1 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 2jpyA1 PHE 1 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 2jpyA1 LEU 2 H 0.09 0.14 0.06 -0.55 8.37 8.11 2jpyA1 LEU 2 HA 0.02 0.01 0.62 -0.75 4.35 4.24 2jpyA1 LEU 2 HB2 0.02 0.03 0.15 -0.04 1.64 1.81 2jpyA1 LEU 2 HB3 0.04 0.03 0.24 -0.04 1.64 1.90 2jpyA1 LEU 2 HG 0.00 0.00 0.06 -0.04 1.64 1.67 2jpyA1 LEU 2 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2jpyA1 LEU 2 HD23 0.03 -0.04 -0.13 -0.04 0.89 0.71 2jpyA1 SER 3 H 0.11 0.09 0.33 -0.55 8.46 8.45 2jpyA1 SER 3 HA 0.07 0.05 0.38 -0.75 4.49 4.24 2jpyA1 SER 3 HB2 0.19 0.02 -0.32 -0.04 3.95 3.80 2jpyA1 SER 3 HB3 0.08 -0.02 0.17 -0.04 3.93 4.12 2jpyA1 LEU 4 H 0.07 -0.08 0.32 -0.55 8.37 8.13 2jpyA1 LEU 4 HA 0.10 0.26 0.96 -0.75 4.35 4.91 2jpyA1 LEU 4 HB2 0.13 0.11 0.04 -0.04 1.64 1.88 2jpyA1 LEU 4 HB3 0.03 0.01 0.06 -0.04 1.64 1.70 2jpyA1 LEU 4 HG 0.06 -0.08 0.18 -0.04 1.64 1.76 2jpyA1 LEU 4 HD13 0.11 0.03 0.04 -0.04 0.93 1.08 2jpyA1 LEU 4 HD23 0.02 0.01 0.01 -0.04 0.89 0.90 2jpyA1 ILE 5 H 0.05 -0.05 0.19 -0.55 8.25 7.89 2jpyA1 ILE 5 HA 0.04 0.12 0.55 -0.75 4.18 4.13 2jpyA1 ILE 5 HB 0.02 0.07 0.04 -0.04 1.89 1.99 2jpyA1 ILE 5 HG12 0.00 0.05 0.06 -0.04 1.49 1.56 2jpyA1 ILE 5 HG13 0.02 -0.15 0.17 -0.04 1.21 1.21 2jpyA1 ILE 5 HG23 0.01 0.01 0.04 -0.04 0.93 0.95 2jpyA1 ILE 5 HD13 0.00 0.03 0.03 -0.04 0.88 0.90 2jpyA1 PRO 6 HA 0.03 0.09 0.32 -0.51 4.44 4.36 2jpyA1 PRO 6 HB2 0.06 0.10 -0.12 -0.04 2.28 2.28 2jpyA1 PRO 6 HB3 0.03 0.08 0.03 -0.04 2.02 2.12 2jpyA1 PRO 6 HG2 0.05 0.13 -0.06 -0.04 2.03 2.11 2jpyA1 PRO 6 HG3 0.04 0.08 -0.00 -0.04 2.03 2.10 2jpyA1 PRO 6 HD2 0.07 0.09 -0.49 -0.04 3.68 3.31 2jpyA1 PRO 6 HD3 0.04 0.01 0.09 -0.04 3.65 3.76 2jpyA1 HIS 7 H 0.14 0.16 -0.62 -0.55 8.41 7.55 2jpyA1 HIS 7 HA 0.01 0.11 0.53 -0.75 4.63 4.53 2jpyA1 HIS 7 HB2 0.02 0.03 0.05 -0.04 3.26 3.32 2jpyA1 HIS 7 HB3 0.02 0.12 0.07 -0.04 3.20 3.38 2jpyA1 HIS 7 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 2jpyA1 HIS 7 HE1 0.01 0.01 -0.01 -0.04 7.75 7.71 2jpyA1 ALA 8 H 0.10 0.27 -0.08 -0.55 8.40 8.15 2jpyA1 ALA 8 HA 0.04 0.05 0.42 -0.75 4.34 4.10 2jpyA1 ALA 8 HB3 0.04 0.03 0.15 -0.04 1.41 1.59 2jpyA1 ILE 9 H 0.00 0.51 -0.09 -0.55 8.25 8.13 2jpyA1 ILE 9 HA -0.01 0.02 0.36 -0.75 4.18 3.80 2jpyA1 ILE 9 HB -0.01 0.08 0.04 -0.04 1.89 1.96 2jpyA1 ILE 9 HG12 0.00 -0.02 0.02 -0.04 1.49 1.46 2jpyA1 ILE 9 HG13 0.01 0.12 0.10 -0.04 1.21 1.40 2jpyA1 ILE 9 HG23 -0.00 -0.00 -0.06 -0.04 0.93 0.82 2jpyA1 ILE 9 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2jpyA1 ASN 10 H -0.07 0.26 -0.44 -0.55 8.53 7.74 2jpyA1 ASN 10 HA -0.05 0.02 0.37 -0.75 4.76 4.34 2jpyA1 ASN 10 HB2 -0.09 0.08 0.15 -0.04 2.88 2.98 2jpyA1 ASN 10 HB3 -0.26 0.12 0.17 -0.04 2.79 2.79 2jpyA1 ASN 10 HD21 -0.05 -0.00 0.01 -0.04 7.03 6.95 2jpyA1 ASN 10 HD22 -0.06 -0.01 -0.03 -0.04 7.74 7.61 2jpyA1 ALA 11 H -0.19 0.56 -0.05 -0.55 8.40 8.16 2jpyA1 ALA 11 HA -0.08 0.00 0.36 -0.75 4.34 3.87 2jpyA1 ALA 11 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 2jpyA1 VAL 12 H -0.03 0.49 -0.28 -0.55 8.24 7.87 2jpyA1 VAL 12 HA 0.01 -0.00 0.46 -0.75 4.13 3.84 2jpyA1 VAL 12 HB -0.00 0.18 0.19 -0.04 2.12 2.44 2jpyA1 VAL 12 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2jpyA1 VAL 12 HG23 -0.00 0.05 0.04 -0.04 0.95 0.99 2jpyA1 SER 13 H -0.01 0.61 0.01 -0.55 8.46 8.52 2jpyA1 SER 13 HA 0.03 -0.04 0.34 -0.75 4.49 4.07 2jpyA1 SER 13 HB2 -0.01 0.04 0.00 -0.04 3.95 3.94 2jpyA1 SER 13 HB3 0.01 -0.06 0.12 -0.04 3.93 3.96 2jpyA1 THR 14 H 0.02 0.30 -1.15 -0.55 8.28 6.90 2jpyA1 THR 14 HA 0.07 0.05 0.58 -0.75 4.39 4.34 2jpyA1 THR 14 HB 0.04 0.13 0.15 -0.04 4.32 4.60 2jpyA1 THR 14 HG23 0.03 -0.04 0.04 -0.04 1.22 1.21 2jpyA1 LEU 15 H 0.07 0.57 0.17 -0.55 8.37 8.63 2jpyA1 LEU 15 HA 0.21 -0.02 0.46 -0.75 4.35 4.25 2jpyA1 LEU 15 HB2 0.04 0.21 0.29 -0.04 1.64 2.14 2jpyA1 LEU 15 HB3 0.03 -0.03 -0.01 -0.04 1.64 1.60 2jpyA1 LEU 15 HG 0.05 0.00 0.09 -0.04 1.64 1.74 2jpyA1 LEU 15 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.90 2jpyA1 LEU 15 HD23 -0.12 -0.02 0.06 -0.04 0.89 0.77 2jpyA1 VAL 16 H 0.09 0.32 -0.28 -0.55 8.24 7.82 2jpyA1 VAL 16 HA 0.09 0.02 0.36 -0.75 4.13 3.85 2jpyA1 VAL 16 HB 0.07 0.12 -0.05 -0.04 2.12 2.22 2jpyA1 VAL 16 HG13 0.04 -0.01 0.02 -0.04 0.97 0.99 2jpyA1 VAL 16 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 2jpyA1 HIS 17 H 0.20 0.12 -0.73 -0.55 8.41 7.46 2jpyA1 HIS 17 HA 0.04 0.05 0.50 -0.75 4.63 4.47 2jpyA1 HIS 17 HB2 0.04 0.09 0.19 -0.04 3.26 3.55 2jpyA1 HIS 17 HB3 0.07 0.05 0.26 -0.04 3.20 3.54 2jpyA1 HIS 17 HD2 0.06 -0.03 -0.11 -0.04 6.97 6.85 2jpyA1 HIS 17 HE1 0.02 -0.04 0.00 -0.04 7.75 7.68 2jpyA1 HIS 18 H 0.30 0.46 0.08 -0.55 8.41 8.71 2jpyA1 HIS 18 HA -0.09 0.05 0.48 -0.75 4.63 4.32 2jpyA1 HIS 18 HB2 0.09 -0.01 0.14 -0.04 3.26 3.44 2jpyA1 HIS 18 HB3 0.11 -0.11 0.18 -0.04 3.20 3.34 2jpyA1 HIS 18 HD2 -0.07 0.01 0.03 -0.04 6.97 6.90 2jpyA1 HIS 18 HE1 -0.25 -0.03 -0.03 -0.04 7.75 7.40 2jpyA1 PHE 19 H 0.38 0.18 0.02 -0.55 8.34 8.37 2jpyA1 PHE 19 HA -0.14 0.04 0.26 -0.75 4.62 4.03 2jpyA1 PHE 19 HB2 0.02 0.25 0.15 -0.04 3.15 3.52 2jpyA1 PHE 19 HB3 -0.02 -0.05 0.06 -0.04 3.06 3.01 2jpyA1 PHE 19 HD2 0.06 0.02 0.06 -0.04 7.28 7.38 2jpyA1 PHE 19 HE2 0.09 -0.02 0.00 -0.04 7.38 7.42 2jpyA1 PHE 19 HZ 0.08 -0.02 -0.00 -0.04 7.32 7.33