============================================================================= 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 6.941 1.344 4.030 -99.200 -91.000 TRP6 5 1.020 8.906 1.263 5.394 -99.200 -91.000 HIS 6 0.900 10.687 -5.075 0.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA44 LEU 1 HA 0.01 0.01 0.10 -0.75 4.35 3.72 1hffA44 LEU 1 HB2 0.00 -0.05 -0.01 -0.04 1.64 1.55 1hffA44 LEU 1 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.56 1hffA44 LEU 1 HG 0.01 0.01 0.02 -0.04 1.64 1.64 1hffA44 LEU 1 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 1hffA44 LEU 1 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 1hffA44 GLY 2 H 0.00 0.21 0.06 -0.55 8.43 8.16 1hffA44 GLY 2 HA2 0.00 -0.01 0.32 -0.51 4.01 3.80 1hffA44 GLY 2 HA3 -0.01 0.05 0.41 -0.51 4.01 3.95 1hffA44 ALA 3 H 0.01 0.13 -0.24 -0.55 8.40 7.76 1hffA44 ALA 3 HA 0.02 0.19 0.89 -0.75 4.34 4.68 1hffA44 ALA 3 HB3 0.03 -0.01 0.05 -0.04 1.41 1.43 1hffA44 SER 4 H 0.01 0.30 -0.01 -0.55 8.46 8.21 1hffA44 SER 4 HA 0.10 0.10 0.92 -0.75 4.49 4.86 1hffA44 SER 4 HB2 -0.02 0.03 0.04 -0.04 3.95 3.96 1hffA44 SER 4 HB3 0.07 0.04 0.03 -0.04 3.93 4.02 1hffA44 TRP 5 H 0.29 0.10 0.11 -0.55 7.97 7.93 1hffA44 TRP 5 HA 0.05 0.06 0.42 -0.75 4.62 4.38 1hffA44 TRP 5 HB2 0.03 0.02 0.10 -0.04 3.23 3.34 1hffA44 TRP 5 HB3 0.05 0.05 -0.06 -0.04 3.23 3.23 1hffA44 TRP 5 HD1 0.02 0.03 -0.04 -0.04 7.22 7.19 1hffA44 TRP 5 HE1 0.02 0.03 -0.06 -0.04 10.20 10.15 1hffA44 TRP 5 HE3 0.03 0.06 -0.20 -0.04 7.59 7.43 1hffA44 TRP 5 HZ2 0.01 0.03 -0.05 -0.04 7.44 7.40 1hffA44 TRP 5 HZ3 -0.01 0.06 -0.11 -0.04 7.13 7.03 1hffA44 TRP 5 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1hffA44 HIS 6 H -1.21 0.01 0.13 -0.55 8.41 6.80 1hffA44 HIS 6 HA -0.07 0.10 0.50 -0.75 4.63 4.40 1hffA44 HIS 6 HB2 -0.22 0.07 -0.28 -0.04 3.26 2.79 1hffA44 HIS 6 HB3 -0.27 -0.02 -0.03 -0.04 3.20 2.84 1hffA44 HIS 6 HD2 0.02 0.20 0.21 -0.04 6.97 7.35 1hffA44 HIS 6 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.65 1hffA44 ARG 7 H -1.06 0.17 0.23 -0.55 8.46 7.25 1hffA44 ARG 7 HA -1.20 0.11 0.40 -0.75 4.34 2.89 1hffA44 ARG 7 HB2 -0.29 -0.05 -0.38 -0.04 1.90 1.14 1hffA44 ARG 7 HB3 -0.24 -0.02 -0.11 -0.04 1.80 1.39 1hffA44 ARG 7 HG2 -0.10 -0.02 0.07 -0.04 1.67 1.58 1hffA44 ARG 7 HG3 -0.22 0.12 0.36 -0.04 1.67 1.89 1hffA44 ARG 7 HD2 -0.08 -0.04 0.03 -0.04 3.22 3.09 1hffA44 ARG 7 HD3 -0.19 0.10 0.02 -0.04 3.22 3.11 1hffA44 PRO 8 HA -0.08 0.08 0.55 -0.51 4.44 4.48 1hffA44 PRO 8 HB2 0.07 0.06 0.27 -0.04 2.28 2.64 1hffA44 PRO 8 HB3 0.21 -0.01 0.13 -0.04 2.02 2.30 1hffA44 PRO 8 HG2 0.08 0.10 0.09 -0.04 2.03 2.26 1hffA44 PRO 8 HG3 0.29 0.01 0.09 -0.04 2.03 2.38 1hffA44 PRO 8 HD2 -0.06 0.17 0.10 -0.04 3.68 3.85 1hffA44 PRO 8 HD3 -0.01 0.08 0.18 -0.04 3.65 3.86 1hffA44 ASP 9 H -0.16 0.28 -0.55 -0.55 8.40 7.43 1hffA44 ASP 9 HA -0.07 -0.03 0.28 -0.75 4.63 4.06 1hffA44 ASP 9 HB2 -0.04 -0.03 -0.17 -0.04 2.71 2.43 1hffA44 ASP 9 HB3 -0.02 0.20 0.02 -0.04 2.70 2.86 1hffA44 LYS 10 H -0.03 0.08 0.03 -0.55 8.42 7.94 1hffA44 LYS 10 HA -0.01 0.15 0.23 -0.75 4.32 3.94 1hffA44 LYS 10 HB2 -0.04 -0.07 -0.38 -0.04 1.87 1.35 1hffA44 LYS 10 HB3 -0.02 -0.01 0.01 -0.04 1.79 1.73 1hffA44 LYS 10 HG2 -0.01 0.00 0.17 -0.04 1.46 1.58 1hffA44 LYS 10 HG3 -0.02 0.12 -0.07 -0.04 1.46 1.45 1hffA44 LYS 10 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1hffA44 LYS 10 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1hffA44 LYS 10 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 1hffA44 LYS 10 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92