============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 3 0.900 0.558 -2.004 -5.518 -99.200 -91.000 PHE 4 1.000 6.738 4.459 -5.230 -99.200 -91.000 TRP 9 1.040 2.537 6.547 -7.962 -99.200 -91.000 TRP6 9 1.020 1.617 6.177 -5.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kvgA9 SER 1 HA -0.04 -0.03 0.17 -0.75 4.49 3.84 1kvgA9 SER 1 HB2 0.03 -0.03 0.11 -0.04 3.95 4.01 1kvgA9 SER 1 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 1kvgA9 CYS 2 H -0.02 0.08 0.04 -0.55 8.50 8.04 1kvgA9 CYS 2 HA 0.11 0.06 0.49 -0.75 4.58 4.49 1kvgA9 CYS 2 HB2 0.19 -0.05 -0.14 -0.04 2.97 2.93 1kvgA9 CYS 2 HB3 0.17 0.03 -0.60 -0.04 2.97 2.53 1kvgA9 HIS 3 H -0.03 0.62 0.30 -0.55 8.41 8.75 1kvgA9 HIS 3 HA 0.39 0.12 0.78 -0.75 4.63 5.17 1kvgA9 HIS 3 HB2 0.11 -0.01 0.02 -0.04 3.26 3.34 1kvgA9 HIS 3 HB3 0.12 0.03 0.04 -0.04 3.20 3.34 1kvgA9 HIS 3 HD2 -0.01 0.06 -0.48 -0.04 6.97 6.49 1kvgA9 HIS 3 HE1 0.02 -0.04 -0.14 -0.04 7.75 7.54 1kvgA9 PHE 4 H 0.20 0.15 0.06 -0.55 8.34 8.20 1kvgA9 PHE 4 HA -0.67 0.12 0.44 -0.75 4.62 3.75 1kvgA9 PHE 4 HB2 -1.40 -0.03 0.05 -0.04 3.15 1.74 1kvgA9 PHE 4 HB3 -0.38 -0.01 0.18 -0.04 3.06 2.81 1kvgA9 PHE 4 HD2 -1.31 -0.03 -0.10 -0.04 7.28 5.80 1kvgA9 PHE 4 HE2 -0.33 -0.02 -0.03 -0.04 7.38 6.95 1kvgA9 PHE 4 HZ -0.20 -0.01 -0.01 -0.04 7.32 7.06 1kvgA9 GLY 5 H -0.51 0.51 0.32 -0.55 8.43 8.21 1kvgA9 GLY 5 HA2 0.00 0.11 0.60 -0.51 4.01 4.21 1kvgA9 GLY 5 HA3 -0.10 -0.02 0.31 -0.51 4.01 3.69 1kvgA9 PRO 6 HA -0.12 0.09 0.38 -0.51 4.44 4.28 1kvgA9 PRO 6 HB2 -0.07 -0.00 0.07 -0.04 2.28 2.24 1kvgA9 PRO 6 HB3 -0.05 0.04 0.09 -0.04 2.02 2.05 1kvgA9 PRO 6 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 1kvgA9 PRO 6 HG3 -0.03 0.06 0.09 -0.04 2.03 2.10 1kvgA9 PRO 6 HD2 -0.03 0.09 0.18 -0.04 3.68 3.88 1kvgA9 PRO 6 HD3 0.00 0.14 0.19 -0.04 3.65 3.95 1kvgA9 LEU 7 H -0.17 0.11 -0.25 -0.55 8.37 7.52 1kvgA9 LEU 7 HA -0.14 0.15 0.60 -0.75 4.35 4.21 1kvgA9 LEU 7 HB2 -0.10 0.00 0.06 -0.04 1.64 1.56 1kvgA9 LEU 7 HB3 -0.08 0.02 0.09 -0.04 1.64 1.63 1kvgA9 LEU 7 HG -0.07 -0.06 -0.06 -0.04 1.64 1.40 1kvgA9 LEU 7 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.85 1kvgA9 LEU 7 HD23 -0.05 0.03 -0.12 -0.04 0.89 0.71 1kvgA9 GLY 8 H -0.50 0.37 -0.54 -0.55 8.43 7.22 1kvgA9 GLY 8 HA2 -1.26 0.06 0.24 -0.51 4.01 2.54 1kvgA9 GLY 8 HA3 -0.34 0.00 0.35 -0.51 4.01 3.51 1kvgA9 TRP 9 H -0.06 0.11 0.12 -0.55 7.97 7.59 1kvgA9 TRP 9 HA -0.13 0.12 0.37 -0.75 4.62 4.23 1kvgA9 TRP 9 HB2 -0.02 -0.00 0.17 -0.04 3.23 3.34 1kvgA9 TRP 9 HB3 -0.02 -0.00 -0.04 -0.04 3.23 3.12 1kvgA9 TRP 9 HD1 0.09 -0.00 0.03 -0.04 7.22 7.30 1kvgA9 TRP 9 HE1 0.12 0.00 -0.02 -0.04 10.20 10.26 1kvgA9 TRP 9 HE3 0.05 0.02 -0.66 -0.04 7.59 6.96 1kvgA9 TRP 9 HZ2 0.03 -0.01 -0.03 -0.04 7.44 7.39 1kvgA9 TRP 9 HZ3 0.12 0.04 -0.04 -0.04 7.13 7.22 1kvgA9 TRP 9 HH2 0.06 -0.00 -0.02 -0.04 7.19 7.19 1kvgA9 VAL 10 H -0.28 0.60 0.40 -0.55 8.24 8.41 1kvgA9 VAL 10 HA -0.09 0.09 0.73 -0.75 4.13 4.11 1kvgA9 VAL 10 HB -0.58 -0.00 0.16 -0.04 2.12 1.65 1kvgA9 VAL 10 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 1kvgA9 VAL 10 HG23 -0.17 0.03 -0.24 -0.04 0.95 0.53 1kvgA9 CYS 11 H -0.02 0.19 0.18 -0.55 8.50 8.30 1kvgA9 CYS 11 HA 0.06 0.14 0.78 -0.75 4.58 4.81 1kvgA9 CYS 11 HB2 0.02 0.01 0.07 -0.04 2.97 3.03 1kvgA9 CYS 11 HB3 0.03 0.02 -0.03 -0.04 2.97 2.95 1kvgA9 LYS 12 H 0.08 0.23 0.03 -0.55 8.42 8.21 1kvgA9 LYS 12 HA 0.08 0.14 0.29 -0.75 4.32 4.08 1kvgA9 LYS 12 HB2 0.06 0.04 0.09 -0.04 1.87 2.02 1kvgA9 LYS 12 HB3 0.05 0.01 0.06 -0.04 1.79 1.87 1kvgA9 LYS 12 HG2 0.06 0.01 0.01 -0.04 1.46 1.50 1kvgA9 LYS 12 HG3 0.09 0.01 -0.03 -0.04 1.46 1.48 1kvgA9 LYS 12 HD2 0.18 0.01 -0.03 -0.04 1.69 1.81 1kvgA9 LYS 12 HD3 0.29 -0.05 -0.20 -0.04 1.68 1.67 1kvgA9 LYS 12 HE2 0.12 -0.04 0.10 -0.04 2.99 3.13 1kvgA9 LYS 12 HE3 0.12 -0.00 0.04 -0.04 2.99 3.11