============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 5 1.040 6.322 1.426 4.162 -99.200 -91.000 TRP6 5 1.020 8.277 1.704 5.513 -99.200 -91.000 HIS 6 0.900 9.802 -4.666 -0.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA42 LEU 1 HA -0.01 -0.08 0.17 -0.75 4.35 3.68 1hffA42 LEU 1 HB2 -0.02 0.00 0.07 -0.04 1.64 1.65 1hffA42 LEU 1 HB3 -0.03 -0.01 0.16 -0.04 1.64 1.72 1hffA42 LEU 1 HG -0.04 -0.02 -0.01 -0.04 1.64 1.54 1hffA42 LEU 1 HD13 -0.06 0.00 0.02 -0.04 0.93 0.85 1hffA42 LEU 1 HD23 -0.12 0.02 -0.13 -0.04 0.89 0.62 1hffA42 GLY 2 H 0.01 0.08 -0.01 -0.55 8.43 7.96 1hffA42 GLY 2 HA2 0.02 -0.03 0.38 -0.51 4.01 3.87 1hffA42 GLY 2 HA3 0.03 0.23 0.92 -0.51 4.01 4.68 1hffA42 ALA 3 H 0.01 0.16 0.15 -0.55 8.40 8.17 1hffA42 ALA 3 HA -0.01 0.05 0.31 -0.75 4.34 3.94 1hffA42 ALA 3 HB3 0.04 0.05 0.01 -0.04 1.41 1.46 1hffA42 SER 4 H -0.00 -0.02 -0.15 -0.55 8.46 7.75 1hffA42 SER 4 HA 0.04 -0.03 0.24 -0.75 4.49 3.99 1hffA42 SER 4 HB2 -0.07 0.18 -0.31 -0.04 3.95 3.70 1hffA42 SER 4 HB3 -0.01 0.05 0.26 -0.04 3.93 4.19 1hffA42 TRP 5 H 0.06 -0.07 -0.57 -0.55 7.97 6.85 1hffA42 TRP 5 HA -0.04 -0.06 0.31 -0.75 4.62 4.07 1hffA42 TRP 5 HB2 -0.04 -0.10 -0.36 -0.04 3.23 2.69 1hffA42 TRP 5 HB3 -0.05 0.13 0.10 -0.04 3.23 3.36 1hffA42 TRP 5 HD1 -0.01 -0.01 -0.01 -0.04 7.22 7.14 1hffA42 TRP 5 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 1hffA42 TRP 5 HE3 -0.00 0.09 -0.31 -0.04 7.59 7.33 1hffA42 TRP 5 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.38 1hffA42 TRP 5 HZ3 0.01 0.03 -0.10 -0.04 7.13 7.03 1hffA42 TRP 5 HH2 0.01 -0.00 -0.02 -0.04 7.19 7.13 1hffA42 HIS 6 H -0.48 0.01 0.08 -0.55 8.41 7.48 1hffA42 HIS 6 HA -0.05 0.25 0.88 -0.75 4.63 4.97 1hffA42 HIS 6 HB2 -0.21 -0.03 0.12 -0.04 3.26 3.09 1hffA42 HIS 6 HB3 -0.16 -0.02 -0.02 -0.04 3.20 2.96 1hffA42 HIS 6 HD2 -0.02 -0.01 0.08 -0.04 6.97 6.98 1hffA42 HIS 6 HE1 -0.01 -0.08 0.00 -0.04 7.75 7.61 1hffA42 ARG 7 H -0.70 0.05 0.14 -0.55 8.46 7.40 1hffA42 ARG 7 HA -1.31 0.09 0.29 -0.75 4.34 2.65 1hffA42 ARG 7 HB2 -0.16 0.02 -0.31 -0.04 1.90 1.41 1hffA42 ARG 7 HB3 -0.17 -0.13 -0.09 -0.04 1.80 1.37 1hffA42 ARG 7 HG2 0.01 -0.06 0.06 -0.04 1.67 1.64 1hffA42 ARG 7 HG3 -0.03 0.10 0.19 -0.04 1.67 1.89 1hffA42 ARG 7 HD2 0.04 0.17 0.12 -0.04 3.22 3.50 1hffA42 ARG 7 HD3 -0.01 -0.12 0.02 -0.04 3.22 3.07 1hffA42 PRO 8 HA -0.18 0.13 0.51 -0.51 4.44 4.38 1hffA42 PRO 8 HB2 -0.00 0.07 0.21 -0.04 2.28 2.52 1hffA42 PRO 8 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1hffA42 PRO 8 HG2 0.06 0.06 -0.00 -0.04 2.03 2.11 1hffA42 PRO 8 HG3 0.22 0.04 0.04 -0.04 2.03 2.29 1hffA42 PRO 8 HD2 -0.08 0.12 0.01 -0.04 3.68 3.69 1hffA42 PRO 8 HD3 -0.42 0.11 0.12 -0.04 3.65 3.42 1hffA42 ASP 9 H -0.15 0.41 -0.46 -0.55 8.40 7.65 1hffA42 ASP 9 HA -0.07 0.01 0.28 -0.75 4.63 4.09 1hffA42 ASP 9 HB2 -0.06 -0.04 -0.12 -0.04 2.71 2.45 1hffA42 ASP 9 HB3 -0.04 0.17 0.22 -0.04 2.70 3.02 1hffA42 LYS 10 H -0.06 0.07 -0.13 -0.55 8.42 7.75 1hffA42 LYS 10 HA -0.01 0.26 0.47 -0.75 4.32 4.28 1hffA42 LYS 10 HB2 -0.02 -0.03 -0.05 -0.04 1.87 1.73 1hffA42 LYS 10 HB3 -0.01 0.02 0.03 -0.04 1.79 1.78 1hffA42 LYS 10 HG2 0.02 0.06 -0.04 -0.04 1.46 1.45 1hffA42 LYS 10 HG3 0.03 0.00 -0.03 -0.04 1.46 1.43 1hffA42 LYS 10 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1hffA42 LYS 10 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 1hffA42 LYS 10 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 1hffA42 LYS 10 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97