============================================================================= 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 2.983 3.070 -2.608 -99.200 -91.000 PHE 6 1.000 -1.913 -10.751 -1.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA20 HIS 1 HA 0.02 0.03 0.22 -0.75 4.63 4.14 1n6tA20 HIS 1 HB2 0.01 0.00 0.08 -0.04 3.26 3.31 1n6tA20 HIS 1 HB3 0.01 0.03 -0.07 -0.04 3.20 3.13 1n6tA20 HIS 1 HD2 0.01 -0.04 0.06 -0.04 6.97 6.96 1n6tA20 HIS 1 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1n6tA20 LYS 2 H 0.10 0.23 0.15 -0.55 8.42 8.35 1n6tA20 LYS 2 HA 0.06 0.17 0.69 -0.75 4.32 4.49 1n6tA20 LYS 2 HB2 0.04 0.04 0.09 -0.04 1.87 2.00 1n6tA20 LYS 2 HB3 0.05 0.03 0.09 -0.04 1.79 1.92 1n6tA20 LYS 2 HG2 0.03 0.02 -0.16 -0.04 1.46 1.31 1n6tA20 LYS 2 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 1n6tA20 LYS 2 HD2 0.05 0.02 0.09 -0.04 1.69 1.81 1n6tA20 LYS 2 HD3 0.04 -0.04 0.13 -0.04 1.68 1.78 1n6tA20 LYS 2 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 1n6tA20 LYS 2 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 1n6tA20 THR 3 H 0.06 0.20 0.03 -0.55 8.28 8.01 1n6tA20 THR 3 HA 0.05 0.13 0.50 -0.75 4.39 4.31 1n6tA20 THR 3 HB 0.03 0.05 0.04 -0.04 4.32 4.41 1n6tA20 THR 3 HG23 -0.04 0.01 0.03 -0.04 1.22 1.18 1n6tA20 ASP 4 H 0.10 0.14 -0.44 -0.55 8.40 7.66 1n6tA20 ASP 4 HA 0.11 0.13 0.46 -0.75 4.63 4.58 1n6tA20 ASP 4 HB2 0.10 0.16 -0.03 -0.04 2.71 2.90 1n6tA20 ASP 4 HB3 0.07 0.02 0.04 -0.04 2.70 2.79 1n6tA20 SER 5 H 0.10 0.17 -0.48 -0.55 8.46 7.70 1n6tA20 SER 5 HA 0.04 0.10 0.47 -0.75 4.49 4.34 1n6tA20 SER 5 HB2 0.04 0.10 0.18 -0.04 3.95 4.23 1n6tA20 SER 5 HB3 0.06 0.11 0.06 -0.04 3.93 4.12 1n6tA20 PHE 6 H 0.23 0.21 -0.58 -0.55 8.34 7.65 1n6tA20 PHE 6 HA 0.01 0.09 0.48 -0.75 4.62 4.44 1n6tA20 PHE 6 HB2 0.01 -0.02 0.09 -0.04 3.15 3.19 1n6tA20 PHE 6 HB3 0.01 0.24 0.14 -0.04 3.06 3.41 1n6tA20 PHE 6 HD2 0.01 0.07 -0.04 -0.04 7.28 7.28 1n6tA20 PHE 6 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1n6tA20 PHE 6 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.24 1n6tA20 VAL 7 H 0.06 0.31 -0.51 -0.55 8.24 7.55 1n6tA20 VAL 7 HA -0.35 0.05 0.43 -0.75 4.13 3.51 1n6tA20 VAL 7 HB -0.00 0.19 0.08 -0.04 2.12 2.35 1n6tA20 VAL 7 HG13 -0.03 -0.01 0.05 -0.04 0.97 0.94 1n6tA20 VAL 7 HG23 0.13 -0.02 0.08 -0.04 0.95 1.10 1n6tA20 GLY 8 H -0.08 0.27 -0.54 -0.55 8.43 7.53 1n6tA20 GLY 8 HA2 -0.06 0.09 0.37 -0.51 4.01 3.89 1n6tA20 GLY 8 HA3 -0.05 0.05 0.25 -0.51 4.01 3.75 1n6tA20 LEU 9 H -0.25 0.34 -0.59 -0.55 8.37 7.32 1n6tA20 LEU 9 HA -0.09 0.06 0.49 -0.75 4.35 4.06 1n6tA20 LEU 9 HB2 -0.39 0.31 0.14 -0.04 1.64 1.66 1n6tA20 LEU 9 HB3 -0.14 -0.07 0.04 -0.04 1.64 1.43 1n6tA20 LEU 9 HG -0.04 -0.01 0.02 -0.04 1.64 1.57 1n6tA20 LEU 9 HD13 -0.03 0.00 0.02 -0.04 0.93 0.88 1n6tA20 LEU 9 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 1n6tA20 MET 10 H -0.24 0.33 -0.48 -0.55 8.47 7.53 1n6tA20 MET 10 HA -0.12 0.12 0.42 -0.75 4.52 4.19 1n6tA20 MET 10 HB2 -0.17 0.26 0.15 -0.04 2.15 2.35 1n6tA20 MET 10 HB3 -0.09 -0.05 0.07 -0.04 2.03 1.92 1n6tA20 MET 10 HG2 -0.17 0.00 -0.08 -0.04 2.63 2.34 1n6tA20 MET 10 HG3 -0.32 -0.00 0.00 -0.04 2.56 2.20 1n6tA20 MET 10 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08