============================================================================= 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 6.495 1.280 4.047 -99.200 -91.000 TRP6 5 1.020 8.497 1.467 5.346 -99.200 -91.000 HIS 6 0.900 10.154 -4.655 -0.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA15 LEU 1 HA 0.02 -0.00 0.16 -0.75 4.35 3.77 1hffA15 LEU 1 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 1hffA15 LEU 1 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 1hffA15 LEU 1 HG 0.01 -0.00 0.01 -0.04 1.64 1.62 1hffA15 LEU 1 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1hffA15 LEU 1 HD23 0.02 0.01 -0.15 -0.04 0.89 0.72 1hffA15 GLY 2 H 0.02 0.09 0.06 -0.55 8.43 8.05 1hffA15 GLY 2 HA2 0.03 -0.06 0.39 -0.51 4.01 3.85 1hffA15 GLY 2 HA3 0.03 0.04 0.43 -0.51 4.01 4.00 1hffA15 ALA 3 H 0.03 -0.02 0.04 -0.55 8.40 7.90 1hffA15 ALA 3 HA 0.03 -0.04 0.30 -0.75 4.34 3.89 1hffA15 ALA 3 HB3 0.04 0.08 -0.14 -0.04 1.41 1.35 1hffA15 SER 4 H 0.05 0.14 0.17 -0.55 8.46 8.28 1hffA15 SER 4 HA 0.14 0.20 0.87 -0.75 4.49 4.95 1hffA15 SER 4 HB2 0.18 0.09 0.01 -0.04 3.95 4.19 1hffA15 SER 4 HB3 0.10 0.03 -0.04 -0.04 3.93 3.97 1hffA15 TRP 5 H 0.30 0.15 0.15 -0.55 7.97 8.03 1hffA15 TRP 5 HA 0.07 0.13 0.80 -0.75 4.62 4.87 1hffA15 TRP 5 HB2 0.03 0.03 0.04 -0.04 3.23 3.29 1hffA15 TRP 5 HB3 0.03 0.03 -0.04 -0.04 3.23 3.21 1hffA15 TRP 5 HD1 0.02 0.08 -0.07 -0.04 7.22 7.21 1hffA15 TRP 5 HE1 0.02 0.02 -0.04 -0.04 10.20 10.16 1hffA15 TRP 5 HE3 0.00 0.05 -0.29 -0.04 7.59 7.31 1hffA15 TRP 5 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.40 1hffA15 TRP 5 HZ3 0.00 0.06 -0.10 -0.04 7.13 7.04 1hffA15 TRP 5 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1hffA15 HIS 6 H -0.83 0.04 0.13 -0.55 8.41 7.21 1hffA15 HIS 6 HA -0.08 0.20 0.85 -0.75 4.63 4.84 1hffA15 HIS 6 HB2 -0.27 -0.02 0.04 -0.04 3.26 2.97 1hffA15 HIS 6 HB3 -0.22 0.04 -0.03 -0.04 3.20 2.94 1hffA15 HIS 6 HD2 -0.02 0.07 -0.46 -0.04 6.97 6.52 1hffA15 HIS 6 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.65 1hffA15 ARG 7 H -0.84 0.12 0.19 -0.55 8.46 7.37 1hffA15 ARG 7 HA -1.24 0.09 0.34 -0.75 4.34 2.77 1hffA15 ARG 7 HB2 -0.19 -0.02 -0.39 -0.04 1.90 1.25 1hffA15 ARG 7 HB3 -0.17 -0.01 -0.10 -0.04 1.80 1.48 1hffA15 ARG 7 HG2 0.00 -0.05 0.09 -0.04 1.67 1.67 1hffA15 ARG 7 HG3 -0.05 0.05 0.29 -0.04 1.67 1.91 1hffA15 ARG 7 HD2 0.04 -0.05 0.06 -0.04 3.22 3.23 1hffA15 ARG 7 HD3 -0.06 0.06 0.04 -0.04 3.22 3.22 1hffA15 PRO 8 HA -0.13 0.10 0.53 -0.51 4.44 4.43 1hffA15 PRO 8 HB2 0.03 0.04 0.26 -0.04 2.28 2.58 1hffA15 PRO 8 HB3 0.09 0.02 0.12 -0.04 2.02 2.21 1hffA15 PRO 8 HG2 0.09 0.06 0.08 -0.04 2.03 2.21 1hffA15 PRO 8 HG3 0.27 0.04 0.08 -0.04 2.03 2.38 1hffA15 PRO 8 HD2 -0.02 0.15 0.09 -0.04 3.68 3.87 1hffA15 PRO 8 HD3 -0.02 0.10 0.16 -0.04 3.65 3.85 1hffA15 ASP 9 H -0.15 0.46 -0.53 -0.55 8.40 7.63 1hffA15 ASP 9 HA -0.04 0.08 0.44 -0.75 4.63 4.35 1hffA15 ASP 9 HB2 -0.03 0.08 -0.36 -0.04 2.71 2.36 1hffA15 ASP 9 HB3 -0.04 -0.03 0.05 -0.04 2.70 2.64 1hffA15 LYS 10 H -0.06 0.14 -0.01 -0.55 8.42 7.94 1hffA15 LYS 10 HA -0.06 0.23 0.58 -0.75 4.32 4.32 1hffA15 LYS 10 HB2 -0.09 -0.00 0.05 -0.04 1.87 1.79 1hffA15 LYS 10 HB3 -0.06 0.02 0.08 -0.04 1.79 1.79 1hffA15 LYS 10 HG2 -0.08 0.04 0.04 -0.04 1.46 1.43 1hffA15 LYS 10 HG3 -0.10 0.01 0.02 -0.04 1.46 1.35 1hffA15 LYS 10 HD2 -0.06 -0.00 0.02 -0.04 1.69 1.61 1hffA15 LYS 10 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.63 1hffA15 LYS 10 HE2 -0.04 0.02 0.03 -0.04 2.99 2.94 1hffA15 LYS 10 HE3 -0.07 0.00 0.01 -0.04 2.99 2.89