============================================================================= 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 -15.202 -5.916 13.102 -99.200 -91.000 HIS 7 0.900 1.170 0.477 7.047 -99.200 -91.000 HIS 17 0.900 7.230 10.471 -2.756 -99.200 -91.000 HIS 18 0.900 12.395 9.214 -2.471 -99.200 -91.000 PHE 19 1.000 13.891 2.212 -5.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpyA9 PHE 1 HA 0.00 -0.03 0.15 -0.75 4.62 3.99 2jpyA9 PHE 1 HB2 0.00 0.03 -0.01 -0.04 3.15 3.12 2jpyA9 PHE 1 HB3 0.00 0.01 0.12 -0.04 3.06 3.15 2jpyA9 PHE 1 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 2jpyA9 PHE 1 HE2 -0.00 0.00 0.01 -0.04 7.38 7.35 2jpyA9 PHE 1 HZ -0.00 0.01 0.01 -0.04 7.32 7.29 2jpyA9 LEU 2 H -0.02 0.19 0.06 -0.55 8.37 8.04 2jpyA9 LEU 2 HA 0.01 -0.19 0.47 -0.75 4.35 3.88 2jpyA9 LEU 2 HB2 0.06 0.25 -0.18 -0.04 1.64 1.72 2jpyA9 LEU 2 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 2jpyA9 LEU 2 HG 0.01 -0.08 0.08 -0.04 1.64 1.60 2jpyA9 LEU 2 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 2jpyA9 LEU 2 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 2jpyA9 SER 3 H 0.02 -0.42 0.29 -0.55 8.46 7.80 2jpyA9 SER 3 HA 0.04 0.12 0.40 -0.75 4.49 4.29 2jpyA9 SER 3 HB2 0.05 0.01 -0.56 -0.04 3.95 3.41 2jpyA9 SER 3 HB3 0.03 -0.02 -0.04 -0.04 3.93 3.87 2jpyA9 LEU 4 H 0.01 -0.33 0.31 -0.55 8.37 7.81 2jpyA9 LEU 4 HA 0.02 0.29 0.94 -0.75 4.35 4.85 2jpyA9 LEU 4 HB2 -0.01 0.05 0.00 -0.04 1.64 1.64 2jpyA9 LEU 4 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 2jpyA9 LEU 4 HG -0.03 -0.05 0.16 -0.04 1.64 1.69 2jpyA9 LEU 4 HD13 -0.04 0.03 0.03 -0.04 0.93 0.92 2jpyA9 LEU 4 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 2jpyA9 ILE 5 H 0.02 -0.14 0.21 -0.55 8.25 7.79 2jpyA9 ILE 5 HA 0.02 0.14 0.57 -0.75 4.18 4.15 2jpyA9 ILE 5 HB 0.02 0.08 0.06 -0.04 1.89 2.00 2jpyA9 ILE 5 HG12 0.00 0.06 0.08 -0.04 1.49 1.58 2jpyA9 ILE 5 HG13 0.01 -0.24 0.22 -0.04 1.21 1.16 2jpyA9 ILE 5 HG23 0.01 0.02 0.05 -0.04 0.93 0.96 2jpyA9 ILE 5 HD13 0.00 0.04 0.06 -0.04 0.88 0.94 2jpyA9 PRO 6 HA 0.01 0.09 0.31 -0.51 4.44 4.34 2jpyA9 PRO 6 HB2 0.03 0.10 -0.14 -0.04 2.28 2.24 2jpyA9 PRO 6 HB3 0.01 0.08 0.04 -0.04 2.02 2.11 2jpyA9 PRO 6 HG2 0.03 0.15 -0.09 -0.04 2.03 2.08 2jpyA9 PRO 6 HG3 0.02 0.09 -0.02 -0.04 2.03 2.08 2jpyA9 PRO 6 HD2 0.04 0.08 -0.51 -0.04 3.68 3.25 2jpyA9 PRO 6 HD3 0.02 -0.02 0.10 -0.04 3.65 3.72 2jpyA9 HIS 7 H 0.11 0.17 -0.77 -0.55 8.41 7.38 2jpyA9 HIS 7 HA -0.01 0.10 0.49 -0.75 4.63 4.46 2jpyA9 HIS 7 HB2 -0.01 0.03 0.04 -0.04 3.26 3.29 2jpyA9 HIS 7 HB3 -0.01 0.13 0.05 -0.04 3.20 3.34 2jpyA9 HIS 7 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 2jpyA9 HIS 7 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2jpyA9 ALA 8 H 0.10 0.29 -0.11 -0.55 8.40 8.13 2jpyA9 ALA 8 HA 0.10 0.05 0.42 -0.75 4.34 4.16 2jpyA9 ALA 8 HB3 0.03 0.02 0.14 -0.04 1.41 1.57 2jpyA9 ILE 9 H 0.01 0.32 -0.20 -0.55 8.25 7.83 2jpyA9 ILE 9 HA -0.00 0.04 0.36 -0.75 4.18 3.83 2jpyA9 ILE 9 HB -0.02 0.13 0.04 -0.04 1.89 2.00 2jpyA9 ILE 9 HG12 0.01 0.11 0.05 -0.04 1.49 1.62 2jpyA9 ILE 9 HG13 0.00 0.00 -0.00 -0.04 1.21 1.17 2jpyA9 ILE 9 HG23 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2jpyA9 ILE 9 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.80 2jpyA9 ASN 10 H -0.07 0.28 -0.39 -0.55 8.53 7.81 2jpyA9 ASN 10 HA -0.08 0.02 0.39 -0.75 4.76 4.34 2jpyA9 ASN 10 HB2 -0.17 0.04 0.13 -0.04 2.88 2.84 2jpyA9 ASN 10 HB3 -0.33 0.19 0.17 -0.04 2.79 2.79 2jpyA9 ASN 10 HD21 -0.37 0.03 -0.06 -0.04 7.03 6.59 2jpyA9 ASN 10 HD22 -0.15 -0.01 -0.07 -0.04 7.74 7.46 2jpyA9 ALA 11 H -0.06 0.49 -0.11 -0.55 8.40 8.17 2jpyA9 ALA 11 HA -0.02 0.00 0.36 -0.75 4.34 3.92 2jpyA9 ALA 11 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 2jpyA9 VAL 12 H -0.01 0.36 -0.52 -0.55 8.24 7.51 2jpyA9 VAL 12 HA -0.01 0.05 0.59 -0.75 4.13 4.01 2jpyA9 VAL 12 HB -0.00 0.16 0.20 -0.04 2.12 2.43 2jpyA9 VAL 12 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2jpyA9 VAL 12 HG23 -0.00 0.06 0.02 -0.04 0.95 0.98 2jpyA9 SER 13 H -0.01 0.61 0.15 -0.55 8.46 8.66 2jpyA9 SER 13 HA 0.02 0.00 0.37 -0.75 4.49 4.13 2jpyA9 SER 13 HB2 -0.03 0.02 -0.01 -0.04 3.95 3.89 2jpyA9 SER 13 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.95 2jpyA9 THR 14 H -0.02 0.40 -0.69 -0.55 8.28 7.43 2jpyA9 THR 14 HA -0.02 0.06 0.51 -0.75 4.39 4.19 2jpyA9 THR 14 HB -0.02 -0.05 -0.03 -0.04 4.32 4.18 2jpyA9 THR 14 HG23 -0.08 -0.02 -0.04 -0.04 1.22 1.03 2jpyA9 LEU 15 H 0.02 0.38 -0.12 -0.55 8.37 8.10 2jpyA9 LEU 15 HA 0.06 -0.01 0.47 -0.75 4.35 4.12 2jpyA9 LEU 15 HB2 0.00 0.21 0.32 -0.04 1.64 2.13 2jpyA9 LEU 15 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 2jpyA9 LEU 15 HG -0.07 0.01 0.10 -0.04 1.64 1.64 2jpyA9 LEU 15 HD13 -0.06 0.00 0.05 -0.04 0.93 0.89 2jpyA9 LEU 15 HD23 -0.26 -0.02 0.05 -0.04 0.89 0.63 2jpyA9 VAL 16 H 0.07 0.42 -0.12 -0.55 8.24 8.06 2jpyA9 VAL 16 HA 0.10 0.03 0.27 -0.75 4.13 3.78 2jpyA9 VAL 16 HB 0.08 0.09 -0.05 -0.04 2.12 2.19 2jpyA9 VAL 16 HG13 0.05 -0.00 0.02 -0.04 0.97 1.00 2jpyA9 VAL 16 HG23 0.04 0.04 -0.00 -0.04 0.95 0.99 2jpyA9 HIS 17 H 0.20 0.10 -1.03 -0.55 8.41 7.13 2jpyA9 HIS 17 HA 0.08 0.01 0.37 -0.75 4.63 4.34 2jpyA9 HIS 17 HB2 0.04 0.06 0.20 -0.04 3.26 3.52 2jpyA9 HIS 17 HB3 0.06 -0.04 0.22 -0.04 3.20 3.40 2jpyA9 HIS 17 HD2 -0.06 -0.03 -0.02 -0.04 6.97 6.81 2jpyA9 HIS 17 HE1 0.05 -0.04 -0.00 -0.04 7.75 7.71 2jpyA9 HIS 18 H 0.33 0.23 0.04 -0.55 8.41 8.46 2jpyA9 HIS 18 HA -0.10 0.11 0.62 -0.75 4.63 4.50 2jpyA9 HIS 18 HB2 0.22 0.00 0.19 -0.04 3.26 3.64 2jpyA9 HIS 18 HB3 -0.01 -0.00 0.00 -0.04 3.20 3.15 2jpyA9 HIS 18 HD2 0.03 -0.02 0.01 -0.04 6.97 6.95 2jpyA9 HIS 18 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 2jpyA9 PHE 19 H 0.55 0.13 0.06 -0.55 8.34 8.53 2jpyA9 PHE 19 HA 0.03 0.03 0.23 -0.75 4.62 4.16 2jpyA9 PHE 19 HB2 0.05 0.18 0.13 -0.04 3.15 3.47 2jpyA9 PHE 19 HB3 0.03 -0.04 0.04 -0.04 3.06 3.05 2jpyA9 PHE 19 HD2 0.06 -0.01 0.06 -0.04 7.28 7.35 2jpyA9 PHE 19 HE2 0.04 -0.02 0.00 -0.04 7.38 7.37 2jpyA9 PHE 19 HZ 0.03 -0.02 -0.00 -0.04 7.32 7.29