============================================================================= 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 6.625 1.326 3.963 -99.200 -91.000 TRP6 5 1.020 8.595 1.479 5.314 -99.200 -91.000 HIS 6 0.900 9.974 -4.731 -0.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA33 LEU 1 HA 0.00 0.00 0.22 -0.75 4.35 3.82 1hffA33 LEU 1 HB2 0.00 -0.00 0.10 -0.04 1.64 1.70 1hffA33 LEU 1 HB3 0.00 -0.12 0.04 -0.04 1.64 1.53 1hffA33 LEU 1 HG 0.00 0.02 0.05 -0.04 1.64 1.67 1hffA33 LEU 1 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1hffA33 LEU 1 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 1hffA33 GLY 2 H 0.01 0.06 0.08 -0.55 8.43 8.04 1hffA33 GLY 2 HA2 0.01 0.12 0.53 -0.51 4.01 4.16 1hffA33 GLY 2 HA3 0.01 0.02 0.35 -0.51 4.01 3.87 1hffA33 ALA 3 H 0.01 0.00 0.09 -0.55 8.40 7.96 1hffA33 ALA 3 HA 0.00 -0.00 0.36 -0.75 4.34 3.95 1hffA33 ALA 3 HB3 0.03 0.06 0.02 -0.04 1.41 1.48 1hffA33 SER 4 H -0.01 0.17 0.19 -0.55 8.46 8.26 1hffA33 SER 4 HA 0.05 0.20 0.85 -0.75 4.49 4.82 1hffA33 SER 4 HB2 -0.17 0.00 -0.05 -0.04 3.95 3.69 1hffA33 SER 4 HB3 -0.05 0.04 0.08 -0.04 3.93 3.96 1hffA33 TRP 5 H 0.18 0.17 0.16 -0.55 7.97 7.93 1hffA33 TRP 5 HA -0.03 0.14 0.85 -0.75 4.62 4.82 1hffA33 TRP 5 HB2 -0.01 0.03 0.03 -0.04 3.23 3.24 1hffA33 TRP 5 HB3 0.02 0.04 -0.05 -0.04 3.23 3.20 1hffA33 TRP 5 HD1 -0.00 0.06 -0.06 -0.04 7.22 7.17 1hffA33 TRP 5 HE1 0.01 0.02 -0.05 -0.04 10.20 10.15 1hffA33 TRP 5 HE3 0.04 0.05 -0.26 -0.04 7.59 7.39 1hffA33 TRP 5 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 1hffA33 TRP 5 HZ3 0.03 0.06 -0.10 -0.04 7.13 7.07 1hffA33 TRP 5 HH2 0.02 0.02 -0.00 -0.04 7.19 7.18 1hffA33 HIS 6 H -1.00 0.03 0.15 -0.55 8.41 7.06 1hffA33 HIS 6 HA -0.09 0.18 0.78 -0.75 4.63 4.75 1hffA33 HIS 6 HB2 -0.28 -0.01 0.02 -0.04 3.26 2.95 1hffA33 HIS 6 HB3 -0.24 0.03 -0.01 -0.04 3.20 2.93 1hffA33 HIS 6 HD2 -0.00 0.09 0.23 -0.04 6.97 7.24 1hffA33 HIS 6 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.63 1hffA33 ARG 7 H -0.93 0.14 0.24 -0.55 8.46 7.36 1hffA33 ARG 7 HA -1.25 0.09 0.37 -0.75 4.34 2.79 1hffA33 ARG 7 HB2 -0.25 -0.03 -0.37 -0.04 1.90 1.21 1hffA33 ARG 7 HB3 -0.20 -0.04 -0.07 -0.04 1.80 1.45 1hffA33 ARG 7 HG2 -0.03 -0.05 0.10 -0.04 1.67 1.65 1hffA33 ARG 7 HG3 -0.10 0.07 0.32 -0.04 1.67 1.92 1hffA33 ARG 7 HD2 0.01 -0.05 0.06 -0.04 3.22 3.20 1hffA33 ARG 7 HD3 -0.09 0.11 0.06 -0.04 3.22 3.26 1hffA33 PRO 8 HA -0.11 0.14 0.50 -0.51 4.44 4.46 1hffA33 PRO 8 HB2 0.05 0.03 0.23 -0.04 2.28 2.54 1hffA33 PRO 8 HB3 0.14 0.03 0.10 -0.04 2.02 2.25 1hffA33 PRO 8 HG2 0.09 0.04 0.07 -0.04 2.03 2.19 1hffA33 PRO 8 HG3 0.28 0.05 0.08 -0.04 2.03 2.39 1hffA33 PRO 8 HD2 -0.03 0.14 0.10 -0.04 3.68 3.85 1hffA33 PRO 8 HD3 0.03 0.11 0.17 -0.04 3.65 3.92 1hffA33 ASP 9 H -0.15 0.46 -0.37 -0.55 8.40 7.78 1hffA33 ASP 9 HA -0.05 0.06 0.57 -0.75 4.63 4.47 1hffA33 ASP 9 HB2 -0.09 0.02 0.09 -0.04 2.71 2.68 1hffA33 ASP 9 HB3 -0.06 0.06 -0.05 -0.04 2.70 2.62 1hffA33 LYS 10 H -0.02 0.15 0.11 -0.55 8.42 8.10 1hffA33 LYS 10 HA -0.02 0.16 0.35 -0.75 4.32 4.07 1hffA33 LYS 10 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1hffA33 LYS 10 HB3 -0.01 0.00 0.08 -0.04 1.79 1.82 1hffA33 LYS 10 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1hffA33 LYS 10 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1hffA33 LYS 10 HD2 -0.01 0.01 -0.22 -0.04 1.69 1.43 1hffA33 LYS 10 HD3 0.00 0.01 -0.03 -0.04 1.68 1.62 1hffA33 LYS 10 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1hffA33 LYS 10 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92