============================================================================= 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 6.157 0.796 4.810 -99.200 -91.000 TRP6 5 1.020 8.106 1.074 6.169 -99.200 -91.000 HIS 6 0.900 10.180 -4.383 -0.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA36 LEU 1 HA 0.01 -0.07 0.15 -0.75 4.35 3.68 1hffA36 LEU 1 HB2 0.01 0.03 -0.06 -0.04 1.64 1.58 1hffA36 LEU 1 HB3 0.02 -0.10 -0.03 -0.04 1.64 1.49 1hffA36 LEU 1 HG 0.01 -0.01 0.03 -0.04 1.64 1.63 1hffA36 LEU 1 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1hffA36 LEU 1 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 1hffA36 GLY 2 H 0.02 0.02 -0.01 -0.55 8.43 7.91 1hffA36 GLY 2 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 1hffA36 GLY 2 HA3 0.02 0.24 0.92 -0.51 4.01 4.68 1hffA36 ALA 3 H 0.03 0.23 0.20 -0.55 8.40 8.32 1hffA36 ALA 3 HA 0.04 0.07 0.41 -0.75 4.34 4.11 1hffA36 ALA 3 HB3 0.04 0.05 -0.02 -0.04 1.41 1.45 1hffA36 SER 4 H 0.06 0.24 0.17 -0.55 8.46 8.38 1hffA36 SER 4 HA 0.07 0.16 0.88 -0.75 4.49 4.84 1hffA36 SER 4 HB2 0.01 -0.01 -0.12 -0.04 3.95 3.79 1hffA36 SER 4 HB3 -0.05 0.02 -0.06 -0.04 3.93 3.81 1hffA36 TRP 5 H 0.18 0.16 0.14 -0.55 7.97 7.90 1hffA36 TRP 5 HA -0.01 0.04 0.64 -0.75 4.62 4.53 1hffA36 TRP 5 HB2 -0.04 0.01 0.14 -0.04 3.23 3.30 1hffA36 TRP 5 HB3 -0.05 0.05 0.11 -0.04 3.23 3.29 1hffA36 TRP 5 HD1 -0.00 0.02 -0.03 -0.04 7.22 7.17 1hffA36 TRP 5 HE1 0.00 0.03 0.00 -0.04 10.20 10.19 1hffA36 TRP 5 HE3 -0.02 0.03 -0.18 -0.04 7.59 7.38 1hffA36 TRP 5 HZ2 0.01 0.02 0.01 -0.04 7.44 7.44 1hffA36 TRP 5 HZ3 0.00 0.04 -0.08 -0.04 7.13 7.05 1hffA36 TRP 5 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1hffA36 HIS 6 H -0.41 0.08 0.26 -0.55 8.41 7.79 1hffA36 HIS 6 HA -0.08 0.20 0.90 -0.75 4.63 4.89 1hffA36 HIS 6 HB2 -0.17 -0.01 0.09 -0.04 3.26 3.13 1hffA36 HIS 6 HB3 -0.16 0.09 0.03 -0.04 3.20 3.12 1hffA36 HIS 6 HD2 -0.04 0.00 -0.08 -0.04 6.97 6.81 1hffA36 HIS 6 HE1 -0.00 -0.02 0.00 -0.04 7.75 7.69 1hffA36 ARG 7 H -1.07 -0.14 0.12 -0.55 8.46 6.81 1hffA36 ARG 7 HA -1.33 0.03 0.36 -0.75 4.34 2.64 1hffA36 ARG 7 HB2 -0.20 0.19 0.43 -0.04 1.90 2.27 1hffA36 ARG 7 HB3 -0.23 -0.01 0.08 -0.04 1.80 1.59 1hffA36 ARG 7 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.54 1hffA36 ARG 7 HG3 -0.48 -0.19 -0.75 -0.04 1.67 0.21 1hffA36 ARG 7 HD2 0.01 0.24 0.01 -0.04 3.22 3.44 1hffA36 ARG 7 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.16 1hffA36 PRO 8 HA -0.14 0.13 0.45 -0.51 4.44 4.37 1hffA36 PRO 8 HB2 -0.05 0.03 0.24 -0.04 2.28 2.45 1hffA36 PRO 8 HB3 -0.08 0.02 0.10 -0.04 2.02 2.02 1hffA36 PRO 8 HG2 -0.02 0.05 0.05 -0.04 2.03 2.07 1hffA36 PRO 8 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1hffA36 PRO 8 HD2 -0.15 0.14 0.10 -0.04 3.68 3.73 1hffA36 PRO 8 HD3 -0.38 0.06 0.18 -0.04 3.65 3.46 1hffA36 ASP 9 H -0.13 0.48 -0.62 -0.55 8.40 7.58 1hffA36 ASP 9 HA -0.04 0.09 0.86 -0.75 4.63 4.79 1hffA36 ASP 9 HB2 -0.03 0.07 -0.03 -0.04 2.71 2.68 1hffA36 ASP 9 HB3 -0.04 -0.06 -0.06 -0.04 2.70 2.50 1hffA36 LYS 10 H -0.04 0.11 0.03 -0.55 8.42 7.97 1hffA36 LYS 10 HA -0.05 0.13 0.21 -0.75 4.32 3.86 1hffA36 LYS 10 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.89 1hffA36 LYS 10 HB3 -0.03 0.02 0.06 -0.04 1.79 1.80 1hffA36 LYS 10 HG2 -0.03 0.02 -0.01 -0.04 1.46 1.39 1hffA36 LYS 10 HG3 -0.04 0.00 -0.06 -0.04 1.46 1.33 1hffA36 LYS 10 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 1hffA36 LYS 10 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 1hffA36 LYS 10 HE2 -0.02 0.05 0.04 -0.04 2.99 3.02 1hffA36 LYS 10 HE3 -0.02 -0.04 0.07 -0.04 2.99 2.96