============================================================================= 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 -14.603 -9.697 -0.974 -99.200 -91.000 HIS 7 0.900 -1.005 1.507 8.153 -99.200 -91.000 HIS 17 0.900 8.554 10.287 -2.704 -99.200 -91.000 HIS 18 0.900 14.478 6.550 -5.907 -99.200 -91.000 PHE 19 1.000 12.334 1.340 -8.141 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA2 PHE 1 HA 0.00 -0.00 0.08 -0.75 4.62 3.95 2jpyA2 PHE 1 HB2 0.00 0.01 0.07 -0.04 3.15 3.19 2jpyA2 PHE 1 HB3 0.00 -0.04 0.13 -0.04 3.06 3.11 2jpyA2 PHE 1 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 2jpyA2 PHE 1 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 2jpyA2 PHE 1 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2jpyA2 LEU 2 H 0.23 0.09 0.07 -0.55 8.37 8.20 2jpyA2 LEU 2 HA 0.08 -0.01 0.42 -0.75 4.35 4.08 2jpyA2 LEU 2 HB2 0.06 0.07 0.06 -0.04 1.64 1.79 2jpyA2 LEU 2 HB3 0.05 0.02 0.15 -0.04 1.64 1.82 2jpyA2 LEU 2 HG 0.14 -0.03 -0.12 -0.04 1.64 1.58 2jpyA2 LEU 2 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 2jpyA2 LEU 2 HD23 0.05 -0.00 0.06 -0.04 0.89 0.96 2jpyA2 SER 3 H 0.04 0.13 0.36 -0.55 8.46 8.44 2jpyA2 SER 3 HA 0.02 0.03 0.41 -0.75 4.49 4.19 2jpyA2 SER 3 HB2 0.04 0.13 -0.48 -0.04 3.95 3.60 2jpyA2 SER 3 HB3 0.02 -0.15 0.11 -0.04 3.93 3.87 2jpyA2 LEU 4 H 0.02 0.17 0.12 -0.55 8.37 8.13 2jpyA2 LEU 4 HA 0.04 0.12 0.56 -0.75 4.35 4.31 2jpyA2 LEU 4 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 2jpyA2 LEU 4 HB3 0.02 0.03 0.17 -0.04 1.64 1.82 2jpyA2 LEU 4 HG 0.06 -0.14 0.12 -0.04 1.64 1.64 2jpyA2 LEU 4 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 2jpyA2 LEU 4 HD23 -0.03 0.02 0.04 -0.04 0.89 0.87 2jpyA2 ILE 5 H 0.04 0.57 -0.80 -0.55 8.25 7.51 2jpyA2 ILE 5 HA 0.04 0.05 0.52 -0.75 4.18 4.04 2jpyA2 ILE 5 HB 0.04 0.14 0.06 -0.04 1.89 2.10 2jpyA2 ILE 5 HG12 0.03 -0.06 -0.05 -0.04 1.49 1.37 2jpyA2 ILE 5 HG13 0.04 -0.08 -0.08 -0.04 1.21 1.05 2jpyA2 ILE 5 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.87 2jpyA2 ILE 5 HD13 0.06 0.02 -0.08 -0.04 0.88 0.84 2jpyA2 PRO 6 HA 0.02 0.09 0.38 -0.51 4.44 4.43 2jpyA2 PRO 6 HB2 0.06 -0.01 0.05 -0.04 2.28 2.34 2jpyA2 PRO 6 HB3 0.03 0.06 0.07 -0.04 2.02 2.14 2jpyA2 PRO 6 HG2 0.04 0.07 0.08 -0.04 2.03 2.18 2jpyA2 PRO 6 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 2jpyA2 PRO 6 HD2 0.05 -0.00 0.09 -0.04 3.68 3.78 2jpyA2 PRO 6 HD3 0.04 0.28 0.18 -0.04 3.65 4.11 2jpyA2 HIS 7 H 0.13 0.17 -0.19 -0.55 8.41 7.98 2jpyA2 HIS 7 HA 0.01 0.08 0.40 -0.75 4.63 4.36 2jpyA2 HIS 7 HB2 0.01 -0.01 0.07 -0.04 3.26 3.29 2jpyA2 HIS 7 HB3 0.01 0.08 -0.02 -0.04 3.20 3.22 2jpyA2 HIS 7 HD2 0.01 0.00 -0.12 -0.04 6.97 6.81 2jpyA2 HIS 7 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 2jpyA2 ALA 8 H 0.10 0.16 -0.55 -0.55 8.40 7.56 2jpyA2 ALA 8 HA 0.09 0.03 0.41 -0.75 4.34 4.11 2jpyA2 ALA 8 HB3 0.04 0.08 0.15 -0.04 1.41 1.65 2jpyA2 ILE 9 H 0.02 0.58 -0.03 -0.55 8.25 8.26 2jpyA2 ILE 9 HA 0.00 -0.02 0.35 -0.75 4.18 3.76 2jpyA2 ILE 9 HB -0.01 0.12 0.15 -0.04 1.89 2.11 2jpyA2 ILE 9 HG12 0.01 -0.05 0.05 -0.04 1.49 1.45 2jpyA2 ILE 9 HG13 0.01 0.19 0.15 -0.04 1.21 1.52 2jpyA2 ILE 9 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2jpyA2 ILE 9 HD13 0.01 -0.02 -0.00 -0.04 0.88 0.82 2jpyA2 ASN 10 H -0.05 0.34 -0.28 -0.55 8.53 7.99 2jpyA2 ASN 10 HA -0.05 0.00 0.32 -0.75 4.76 4.28 2jpyA2 ASN 10 HB2 -0.16 0.00 0.11 -0.04 2.88 2.79 2jpyA2 ASN 10 HB3 -0.27 0.17 0.09 -0.04 2.79 2.73 2jpyA2 ASN 10 HD21 -0.12 -0.01 0.01 -0.04 7.03 6.87 2jpyA2 ASN 10 HD22 -0.08 -0.01 -0.01 -0.04 7.74 7.60 2jpyA2 ALA 11 H -0.04 0.39 -0.32 -0.55 8.40 7.89 2jpyA2 ALA 11 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2jpyA2 ALA 11 HB3 0.04 -0.00 0.16 -0.04 1.41 1.57 2jpyA2 VAL 12 H 0.01 0.49 0.09 -0.55 8.24 8.28 2jpyA2 VAL 12 HA 0.00 -0.02 0.42 -0.75 4.13 3.77 2jpyA2 VAL 12 HB 0.00 0.11 0.09 -0.04 2.12 2.28 2jpyA2 VAL 12 HG13 -0.01 -0.03 0.03 -0.04 0.97 0.92 2jpyA2 VAL 12 HG23 0.00 0.05 0.03 -0.04 0.95 1.00 2jpyA2 SER 13 H 0.00 0.64 -0.55 -0.55 8.46 8.01 2jpyA2 SER 13 HA 0.02 -0.08 0.29 -0.75 4.49 3.96 2jpyA2 SER 13 HB2 0.00 -0.11 0.08 -0.04 3.95 3.88 2jpyA2 SER 13 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 2jpyA2 THR 14 H 0.04 0.55 -0.88 -0.55 8.28 7.44 2jpyA2 THR 14 HA 0.13 0.04 0.49 -0.75 4.39 4.29 2jpyA2 THR 14 HB 0.06 -0.09 0.01 -0.04 4.32 4.27 2jpyA2 THR 14 HG23 0.04 0.00 0.08 -0.04 1.22 1.30 2jpyA2 LEU 15 H 0.05 0.69 0.13 -0.55 8.37 8.69 2jpyA2 LEU 15 HA 0.11 -0.01 0.45 -0.75 4.35 4.14 2jpyA2 LEU 15 HB2 -0.01 0.22 0.24 -0.04 1.64 2.05 2jpyA2 LEU 15 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.52 2jpyA2 LEU 15 HG -0.05 -0.02 0.08 -0.04 1.64 1.61 2jpyA2 LEU 15 HD13 -0.10 -0.00 0.05 -0.04 0.93 0.83 2jpyA2 LEU 15 HD23 -0.42 -0.01 0.05 -0.04 0.89 0.46 2jpyA2 VAL 16 H 0.07 0.24 -0.21 -0.55 8.24 7.78 2jpyA2 VAL 16 HA 0.11 0.01 0.27 -0.75 4.13 3.77 2jpyA2 VAL 16 HB 0.04 0.15 0.02 -0.04 2.12 2.29 2jpyA2 VAL 16 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.89 2jpyA2 VAL 16 HG23 0.03 -0.02 -0.02 -0.04 0.95 0.90 2jpyA2 HIS 17 H 0.19 0.18 -0.82 -0.55 8.41 7.42 2jpyA2 HIS 17 HA 0.04 0.01 0.40 -0.75 4.63 4.33 2jpyA2 HIS 17 HB2 0.04 0.05 0.19 -0.04 3.26 3.51 2jpyA2 HIS 17 HB3 0.08 0.04 0.19 -0.04 3.20 3.47 2jpyA2 HIS 17 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 2jpyA2 HIS 17 HE1 -0.03 -0.03 -0.00 -0.04 7.75 7.64 2jpyA2 HIS 18 H 0.33 0.30 0.01 -0.55 8.41 8.51 2jpyA2 HIS 18 HA 0.10 0.09 0.60 -0.75 4.63 4.66 2jpyA2 HIS 18 HB2 0.08 -0.00 0.13 -0.04 3.26 3.42 2jpyA2 HIS 18 HB3 0.23 -0.08 0.17 -0.04 3.20 3.48 2jpyA2 HIS 18 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.90 2jpyA2 HIS 18 HE1 -0.12 -0.02 -0.02 -0.04 7.75 7.54 2jpyA2 PHE 19 H 0.57 0.26 0.08 -0.55 8.34 8.70 2jpyA2 PHE 19 HA 0.10 0.02 0.20 -0.75 4.62 4.18 2jpyA2 PHE 19 HB2 0.05 0.18 0.03 -0.04 3.15 3.36 2jpyA2 PHE 19 HB3 0.03 -0.04 0.02 -0.04 3.06 3.03 2jpyA2 PHE 19 HD2 -0.00 0.01 0.06 -0.04 7.28 7.31 2jpyA2 PHE 19 HE2 -0.08 -0.02 0.00 -0.04 7.38 7.25 2jpyA2 PHE 19 HZ -0.07 -0.02 -0.00 -0.04 7.32 7.19