============================================================================= 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 6.669 1.283 3.975 -99.200 -91.000 TRP6 5 1.020 8.589 1.537 5.380 -99.200 -91.000 HIS 6 0.900 10.736 -4.733 0.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA49 LEU 1 HA 0.01 -0.09 0.20 -0.75 4.35 3.72 1hffA49 LEU 1 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 1hffA49 LEU 1 HB3 0.01 -0.03 0.06 -0.04 1.64 1.63 1hffA49 LEU 1 HG 0.01 -0.02 0.14 -0.04 1.64 1.73 1hffA49 LEU 1 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 1hffA49 LEU 1 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88 1hffA49 GLY 2 H 0.02 0.05 0.02 -0.55 8.43 7.98 1hffA49 GLY 2 HA2 0.01 -0.10 0.38 -0.51 4.01 3.79 1hffA49 GLY 2 HA3 0.01 0.21 0.93 -0.51 4.01 4.65 1hffA49 ALA 3 H 0.02 0.03 0.13 -0.55 8.40 8.04 1hffA49 ALA 3 HA 0.03 0.10 0.41 -0.75 4.34 4.13 1hffA49 ALA 3 HB3 0.03 -0.01 0.10 -0.04 1.41 1.49 1hffA49 SER 4 H 0.10 0.19 0.15 -0.55 8.46 8.36 1hffA49 SER 4 HA 0.10 0.09 0.61 -0.75 4.49 4.54 1hffA49 SER 4 HB2 0.07 -0.04 0.00 -0.04 3.95 3.94 1hffA49 SER 4 HB3 0.03 -0.01 0.01 -0.04 3.93 3.91 1hffA49 TRP 5 H 0.19 0.31 0.18 -0.55 7.97 8.09 1hffA49 TRP 5 HA 0.03 0.08 0.55 -0.75 4.62 4.53 1hffA49 TRP 5 HB2 0.03 -0.01 -0.39 -0.04 3.23 2.82 1hffA49 TRP 5 HB3 0.05 0.05 -0.15 -0.04 3.23 3.14 1hffA49 TRP 5 HD1 0.02 0.23 0.21 -0.04 7.22 7.64 1hffA49 TRP 5 HE1 0.02 0.03 0.00 -0.04 10.20 10.20 1hffA49 TRP 5 HE3 0.03 0.05 -0.21 -0.04 7.59 7.42 1hffA49 TRP 5 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.43 1hffA49 TRP 5 HZ3 0.01 0.06 -0.09 -0.04 7.13 7.06 1hffA49 TRP 5 HH2 0.01 0.04 0.00 -0.04 7.19 7.20 1hffA49 HIS 6 H -1.05 0.05 0.12 -0.55 8.41 6.98 1hffA49 HIS 6 HA -0.10 0.15 0.65 -0.75 4.63 4.58 1hffA49 HIS 6 HB2 -0.23 -0.05 -0.15 -0.04 3.26 2.79 1hffA49 HIS 6 HB3 -0.26 0.03 -0.01 -0.04 3.20 2.91 1hffA49 HIS 6 HD2 -0.00 0.18 0.28 -0.04 6.97 7.39 1hffA49 HIS 6 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 1hffA49 ARG 7 H -0.97 0.12 0.20 -0.55 8.46 7.26 1hffA49 ARG 7 HA -1.35 0.10 0.34 -0.75 4.34 2.68 1hffA49 ARG 7 HB2 -0.29 -0.04 -0.42 -0.04 1.90 1.10 1hffA49 ARG 7 HB3 -0.23 0.00 -0.19 -0.04 1.80 1.34 1hffA49 ARG 7 HG2 -0.08 0.00 0.06 -0.04 1.67 1.61 1hffA49 ARG 7 HG3 -0.18 0.04 0.26 -0.04 1.67 1.75 1hffA49 ARG 7 HD2 -0.14 0.12 0.08 -0.04 3.22 3.23 1hffA49 ARG 7 HD3 -0.11 -0.09 -0.04 -0.04 3.22 2.93 1hffA49 PRO 8 HA -0.11 0.07 0.54 -0.51 4.44 4.43 1hffA49 PRO 8 HB2 0.04 0.07 0.28 -0.04 2.28 2.63 1hffA49 PRO 8 HB3 0.13 -0.01 0.13 -0.04 2.02 2.23 1hffA49 PRO 8 HG2 0.07 0.12 0.10 -0.04 2.03 2.28 1hffA49 PRO 8 HG3 0.27 0.01 0.09 -0.04 2.03 2.36 1hffA49 PRO 8 HD2 -0.07 0.18 0.07 -0.04 3.68 3.83 1hffA49 PRO 8 HD3 -0.09 0.06 0.17 -0.04 3.65 3.75 1hffA49 ASP 9 H -0.16 0.40 -0.37 -0.55 8.40 7.72 1hffA49 ASP 9 HA -0.07 -0.06 0.32 -0.75 4.63 4.06 1hffA49 ASP 9 HB2 -0.04 -0.04 -0.18 -0.04 2.71 2.41 1hffA49 ASP 9 HB3 -0.03 0.22 0.14 -0.04 2.70 3.00 1hffA49 LYS 10 H -0.05 0.07 -0.00 -0.55 8.42 7.89 1hffA49 LYS 10 HA -0.04 0.12 0.17 -0.75 4.32 3.81 1hffA49 LYS 10 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.85 1hffA49 LYS 10 HB3 -0.02 0.03 0.05 -0.04 1.79 1.81 1hffA49 LYS 10 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.39 1hffA49 LYS 10 HG3 -0.03 -0.00 0.00 -0.04 1.46 1.39 1hffA49 LYS 10 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 1hffA49 LYS 10 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1hffA49 LYS 10 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.92 1hffA49 LYS 10 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.93