============================================================================= 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 -14.711 -8.826 10.562 -99.200 -91.000 HIS 7 0.900 -0.616 1.245 8.491 -99.200 -91.000 HIS 17 0.900 7.138 10.421 -2.590 -99.200 -91.000 HIS 18 0.900 14.289 6.620 -3.063 -99.200 -91.000 PHE 19 1.000 13.519 1.382 -4.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA4 PHE 1 HA -0.00 -0.01 0.13 -0.75 4.62 3.99 2jpyA4 PHE 1 HB2 0.00 -0.01 0.02 -0.04 3.15 3.13 2jpyA4 PHE 1 HB3 0.00 0.02 0.09 -0.04 3.06 3.13 2jpyA4 PHE 1 HD2 0.00 -0.01 0.00 -0.04 7.28 7.24 2jpyA4 PHE 1 HE2 0.00 0.01 0.01 -0.04 7.38 7.35 2jpyA4 PHE 1 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 2jpyA4 LEU 2 H -0.02 0.15 0.08 -0.55 8.37 8.03 2jpyA4 LEU 2 HA 0.01 -0.08 0.38 -0.75 4.35 3.90 2jpyA4 LEU 2 HB2 0.05 0.21 0.24 -0.04 1.64 2.09 2jpyA4 LEU 2 HB3 0.01 -0.05 0.17 -0.04 1.64 1.73 2jpyA4 LEU 2 HG 0.04 -0.07 -0.42 -0.04 1.64 1.16 2jpyA4 LEU 2 HD13 0.02 0.00 -0.03 -0.04 0.93 0.88 2jpyA4 LEU 2 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 2jpyA4 SER 3 H 0.03 0.04 -0.00 -0.55 8.46 7.98 2jpyA4 SER 3 HA 0.07 0.19 0.30 -0.75 4.49 4.30 2jpyA4 SER 3 HB2 0.03 -0.03 0.11 -0.04 3.95 4.02 2jpyA4 SER 3 HB3 0.05 -0.03 0.19 -0.04 3.93 4.09 2jpyA4 LEU 4 H 0.04 0.16 0.09 -0.55 8.37 8.12 2jpyA4 LEU 4 HA 0.09 0.19 0.58 -0.75 4.35 4.45 2jpyA4 LEU 4 HB2 0.05 0.04 0.13 -0.04 1.64 1.82 2jpyA4 LEU 4 HB3 0.04 0.02 0.14 -0.04 1.64 1.80 2jpyA4 LEU 4 HG 0.15 -0.13 0.15 -0.04 1.64 1.77 2jpyA4 LEU 4 HD13 0.09 0.03 0.03 -0.04 0.93 1.04 2jpyA4 LEU 4 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 2jpyA4 ILE 5 H 0.03 0.28 -1.07 -0.55 8.25 6.94 2jpyA4 ILE 5 HA 0.02 0.09 0.50 -0.75 4.18 4.03 2jpyA4 ILE 5 HB -0.00 0.09 -0.05 -0.04 1.89 1.89 2jpyA4 ILE 5 HG12 0.01 0.03 -0.08 -0.04 1.49 1.41 2jpyA4 ILE 5 HG13 0.01 -0.11 -0.16 -0.04 1.21 0.91 2jpyA4 ILE 5 HG23 -0.00 -0.00 -0.01 -0.04 0.93 0.87 2jpyA4 ILE 5 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 2jpyA4 PRO 6 HA -0.05 0.08 0.36 -0.51 4.44 4.32 2jpyA4 PRO 6 HB2 -0.25 0.02 0.03 -0.04 2.28 2.04 2jpyA4 PRO 6 HB3 -0.11 0.06 0.07 -0.04 2.02 2.00 2jpyA4 PRO 6 HG2 -0.05 0.16 0.11 -0.04 2.03 2.21 2jpyA4 PRO 6 HG3 -0.03 0.03 0.08 -0.04 2.03 2.06 2jpyA4 PRO 6 HD2 0.01 0.07 0.06 -0.04 3.68 3.78 2jpyA4 PRO 6 HD3 0.00 0.03 0.02 -0.04 3.65 3.66 2jpyA4 HIS 7 H -0.01 0.19 -0.28 -0.55 8.41 7.77 2jpyA4 HIS 7 HA 0.00 0.08 0.41 -0.75 4.63 4.36 2jpyA4 HIS 7 HB2 0.00 0.07 0.05 -0.04 3.26 3.35 2jpyA4 HIS 7 HB3 -0.00 0.02 -0.02 -0.04 3.20 3.15 2jpyA4 HIS 7 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 2jpyA4 HIS 7 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2jpyA4 ALA 8 H 0.07 0.20 -0.42 -0.55 8.40 7.71 2jpyA4 ALA 8 HA 0.04 0.03 0.39 -0.75 4.34 4.04 2jpyA4 ALA 8 HB3 0.02 0.06 0.13 -0.04 1.41 1.58 2jpyA4 ILE 9 H 0.01 0.47 -0.14 -0.55 8.25 8.04 2jpyA4 ILE 9 HA 0.01 0.02 0.38 -0.75 4.18 3.84 2jpyA4 ILE 9 HB -0.01 0.15 0.16 -0.04 1.89 2.15 2jpyA4 ILE 9 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 2jpyA4 ILE 9 HG13 -0.00 0.14 0.09 -0.04 1.21 1.40 2jpyA4 ILE 9 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 2jpyA4 ILE 9 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 2jpyA4 ASN 10 H 0.01 0.38 -0.20 -0.55 8.53 8.17 2jpyA4 ASN 10 HA 0.02 0.01 0.40 -0.75 4.76 4.43 2jpyA4 ASN 10 HB2 0.01 0.04 0.13 -0.04 2.88 3.02 2jpyA4 ASN 10 HB3 0.07 0.12 0.11 -0.04 2.79 3.04 2jpyA4 ASN 10 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 2jpyA4 ASN 10 HD22 0.01 0.00 -0.02 -0.04 7.74 7.70 2jpyA4 ALA 11 H 0.04 0.54 -0.20 -0.55 8.40 8.24 2jpyA4 ALA 11 HA 0.02 -0.02 0.36 -0.75 4.34 3.96 2jpyA4 ALA 11 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 2jpyA4 VAL 12 H 0.02 0.46 -0.39 -0.55 8.24 7.78 2jpyA4 VAL 12 HA 0.02 0.02 0.53 -0.75 4.13 3.94 2jpyA4 VAL 12 HB 0.02 0.15 0.15 -0.04 2.12 2.40 2jpyA4 VAL 12 HG13 0.02 -0.02 0.00 -0.04 0.97 0.92 2jpyA4 VAL 12 HG23 0.01 0.05 0.06 -0.04 0.95 1.04 2jpyA4 SER 13 H 0.03 0.42 0.00 -0.55 8.46 8.38 2jpyA4 SER 13 HA 0.06 0.02 0.42 -0.75 4.49 4.24 2jpyA4 SER 13 HB2 0.03 0.06 0.21 -0.04 3.95 4.21 2jpyA4 SER 13 HB3 0.05 -0.01 0.01 -0.04 3.93 3.94 2jpyA4 THR 14 H 0.05 0.38 -0.52 -0.55 8.28 7.64 2jpyA4 THR 14 HA 0.08 0.08 0.58 -0.75 4.39 4.38 2jpyA4 THR 14 HB 0.05 -0.05 -0.02 -0.04 4.32 4.27 2jpyA4 THR 14 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.12 2jpyA4 LEU 15 H 0.07 0.37 -0.11 -0.55 8.37 8.15 2jpyA4 LEU 15 HA 0.13 -0.02 0.45 -0.75 4.35 4.16 2jpyA4 LEU 15 HB2 0.03 0.18 0.31 -0.04 1.64 2.12 2jpyA4 LEU 15 HB3 0.04 -0.02 0.01 -0.04 1.64 1.62 2jpyA4 LEU 15 HG -0.03 0.01 0.09 -0.04 1.64 1.67 2jpyA4 LEU 15 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 2jpyA4 LEU 15 HD23 -0.20 -0.02 0.04 -0.04 0.89 0.67 2jpyA4 VAL 16 H 0.09 0.44 -0.10 -0.55 8.24 8.12 2jpyA4 VAL 16 HA 0.09 0.01 0.30 -0.75 4.13 3.77 2jpyA4 VAL 16 HB 0.07 0.07 0.01 -0.04 2.12 2.22 2jpyA4 VAL 16 HG13 0.02 -0.00 -0.03 -0.04 0.97 0.92 2jpyA4 VAL 16 HG23 0.04 0.01 0.02 -0.04 0.95 0.99 2jpyA4 HIS 17 H 0.20 0.03 -0.93 -0.55 8.41 7.17 2jpyA4 HIS 17 HA 0.05 0.02 0.40 -0.75 4.63 4.34 2jpyA4 HIS 17 HB2 0.06 0.17 0.23 -0.04 3.26 3.69 2jpyA4 HIS 17 HB3 0.11 0.01 0.20 -0.04 3.20 3.48 2jpyA4 HIS 17 HD2 0.09 -0.00 -0.17 -0.04 6.97 6.84 2jpyA4 HIS 17 HE1 0.03 -0.05 -0.00 -0.04 7.75 7.68 2jpyA4 HIS 18 H 0.36 0.35 0.03 -0.55 8.41 8.61 2jpyA4 HIS 18 HA 0.06 0.09 0.63 -0.75 4.63 4.65 2jpyA4 HIS 18 HB2 0.16 -0.03 0.12 -0.04 3.26 3.47 2jpyA4 HIS 18 HB3 0.25 -0.11 0.17 -0.04 3.20 3.47 2jpyA4 HIS 18 HD2 0.04 -0.01 0.01 -0.04 6.97 6.96 2jpyA4 HIS 18 HE1 -0.21 -0.03 -0.04 -0.04 7.75 7.42 2jpyA4 PHE 19 H 0.56 0.08 0.09 -0.55 8.34 8.51 2jpyA4 PHE 19 HA 0.04 0.03 0.25 -0.75 4.62 4.18 2jpyA4 PHE 19 HB2 0.07 0.14 0.16 -0.04 3.15 3.48 2jpyA4 PHE 19 HB3 0.04 -0.05 0.05 -0.04 3.06 3.07 2jpyA4 PHE 19 HD2 0.10 0.00 0.05 -0.04 7.28 7.40 2jpyA4 PHE 19 HE2 0.04 -0.02 0.00 -0.04 7.38 7.36 2jpyA4 PHE 19 HZ 0.05 -0.02 -0.00 -0.04 7.32 7.30