============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 3.520 -1.964 -3.513 -99.200 -91.000 PHE 6 1.000 -3.556 4.263 -7.474 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA7 HIS 1 HA 0.02 0.06 0.17 -0.75 4.63 4.12 1n6tA7 HIS 1 HB2 0.00 0.09 0.09 -0.04 3.26 3.41 1n6tA7 HIS 1 HB3 0.01 -0.13 0.13 -0.04 3.20 3.16 1n6tA7 HIS 1 HD2 0.03 0.03 0.04 -0.04 6.97 7.02 1n6tA7 HIS 1 HE1 0.01 0.04 0.02 -0.04 7.75 7.78 1n6tA7 LYS 2 H -0.38 0.19 0.11 -0.55 8.42 7.79 1n6tA7 LYS 2 HA -0.03 0.16 0.67 -0.75 4.32 4.37 1n6tA7 LYS 2 HB2 -0.32 0.01 0.12 -0.04 1.87 1.64 1n6tA7 LYS 2 HB3 0.00 0.04 0.11 -0.04 1.79 1.89 1n6tA7 LYS 2 HG2 -0.12 0.03 -0.00 -0.04 1.46 1.33 1n6tA7 LYS 2 HG3 -0.11 0.04 0.03 -0.04 1.46 1.37 1n6tA7 LYS 2 HD2 0.01 -0.07 0.13 -0.04 1.69 1.71 1n6tA7 LYS 2 HD3 -0.03 0.02 0.06 -0.04 1.68 1.69 1n6tA7 LYS 2 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 1n6tA7 LYS 2 HE3 -0.05 0.01 0.02 -0.04 2.99 2.92 1n6tA7 THR 3 H 0.08 0.15 -0.51 -0.55 8.28 7.46 1n6tA7 THR 3 HA -0.10 0.14 0.52 -0.75 4.39 4.20 1n6tA7 THR 3 HB -0.03 0.08 -0.00 -0.04 4.32 4.33 1n6tA7 THR 3 HG23 -0.33 0.01 0.02 -0.04 1.22 0.88 1n6tA7 ASP 4 H 0.06 0.31 -0.20 -0.55 8.40 8.02 1n6tA7 ASP 4 HA 0.04 0.14 0.50 -0.75 4.63 4.56 1n6tA7 ASP 4 HB2 0.04 0.15 0.09 -0.04 2.71 2.95 1n6tA7 ASP 4 HB3 0.03 0.00 0.00 -0.04 2.70 2.70 1n6tA7 SER 5 H 0.13 0.12 -0.47 -0.55 8.46 7.69 1n6tA7 SER 5 HA 0.05 0.09 0.38 -0.75 4.49 4.26 1n6tA7 SER 5 HB2 0.04 -0.04 0.12 -0.04 3.95 4.03 1n6tA7 SER 5 HB3 0.05 0.14 0.00 -0.04 3.93 4.07 1n6tA7 PHE 6 H 0.44 0.25 -0.76 -0.55 8.34 7.73 1n6tA7 PHE 6 HA -0.01 0.06 0.33 -0.75 4.62 4.25 1n6tA7 PHE 6 HB2 0.00 0.30 0.09 -0.04 3.15 3.50 1n6tA7 PHE 6 HB3 0.00 -0.04 -0.01 -0.04 3.06 2.97 1n6tA7 PHE 6 HD2 -0.00 0.02 0.07 -0.04 7.28 7.33 1n6tA7 PHE 6 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 1n6tA7 PHE 6 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.25 1n6tA7 VAL 7 H 0.12 0.47 -0.56 -0.55 8.24 7.72 1n6tA7 VAL 7 HA 0.07 0.04 0.37 -0.75 4.13 3.85 1n6tA7 VAL 7 HB 0.04 0.08 0.06 -0.04 2.12 2.26 1n6tA7 VAL 7 HG13 0.02 -0.02 0.05 -0.04 0.97 0.98 1n6tA7 VAL 7 HG23 0.05 -0.02 0.08 -0.04 0.95 1.02 1n6tA7 GLY 8 H 0.02 0.62 -0.48 -0.55 8.43 8.04 1n6tA7 GLY 8 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 1n6tA7 GLY 8 HA3 -0.02 0.07 0.28 -0.51 4.01 3.83 1n6tA7 LEU 9 H 0.01 0.55 -0.54 -0.55 8.37 7.84 1n6tA7 LEU 9 HA -0.02 0.04 0.44 -0.75 4.35 4.06 1n6tA7 LEU 9 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 1n6tA7 LEU 9 HB3 0.03 0.11 0.09 -0.04 1.64 1.82 1n6tA7 LEU 9 HG 0.00 -0.00 0.07 -0.04 1.64 1.67 1n6tA7 LEU 9 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1n6tA7 LEU 9 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1n6tA7 MET 10 H 0.01 0.57 -0.36 -0.55 8.47 8.15 1n6tA7 MET 10 HA 0.01 0.07 0.31 -0.75 4.52 4.16 1n6tA7 MET 10 HB2 0.02 0.26 0.17 -0.04 2.15 2.55 1n6tA7 MET 10 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 1n6tA7 MET 10 HG2 0.01 -0.04 0.03 -0.04 2.63 2.60 1n6tA7 MET 10 HG3 0.01 -0.00 0.03 -0.04 2.56 2.56 1n6tA7 MET 10 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06