============================================================================= 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 6.139 1.201 4.204 -99.200 -91.000 TRP6 5 1.020 8.180 1.595 5.393 -99.200 -91.000 HIS 6 0.900 11.140 -4.335 -0.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hffA41 LEU 1 HA -0.04 -0.03 0.22 -0.75 4.35 3.75 1hffA41 LEU 1 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.61 1hffA41 LEU 1 HB3 -0.02 0.00 -0.09 -0.04 1.64 1.48 1hffA41 LEU 1 HG -0.06 0.00 0.06 -0.04 1.64 1.60 1hffA41 LEU 1 HD13 -0.06 -0.00 0.03 -0.04 0.93 0.86 1hffA41 LEU 1 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.81 1hffA41 GLY 2 H -0.01 0.16 0.02 -0.55 8.43 8.06 1hffA41 GLY 2 HA2 0.01 0.19 0.80 -0.51 4.01 4.50 1hffA41 GLY 2 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 1hffA41 ALA 3 H 0.02 0.22 -0.08 -0.55 8.40 8.01 1hffA41 ALA 3 HA 0.06 0.18 0.78 -0.75 4.34 4.61 1hffA41 ALA 3 HB3 0.04 -0.01 -0.00 -0.04 1.41 1.40 1hffA41 SER 4 H 0.09 0.06 0.08 -0.55 8.46 8.14 1hffA41 SER 4 HA 0.13 -0.05 0.41 -0.75 4.49 4.23 1hffA41 SER 4 HB2 0.11 0.02 0.03 -0.04 3.95 4.07 1hffA41 SER 4 HB3 0.07 -0.06 -0.21 -0.04 3.93 3.68 1hffA41 TRP 5 H 0.27 0.11 0.13 -0.55 7.97 7.93 1hffA41 TRP 5 HA 0.05 0.13 0.76 -0.75 4.62 4.81 1hffA41 TRP 5 HB2 0.02 -0.04 0.05 -0.04 3.23 3.21 1hffA41 TRP 5 HB3 0.01 0.05 -0.01 -0.04 3.23 3.23 1hffA41 TRP 5 HD1 0.02 0.01 -0.10 -0.04 7.22 7.11 1hffA41 TRP 5 HE1 0.01 0.02 -0.04 -0.04 10.20 10.15 1hffA41 TRP 5 HE3 -0.01 0.06 -0.34 -0.04 7.59 7.27 1hffA41 TRP 5 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 1hffA41 TRP 5 HZ3 -0.00 0.06 -0.09 -0.04 7.13 7.05 1hffA41 TRP 5 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1hffA41 HIS 6 H -0.56 0.07 0.12 -0.55 8.41 7.50 1hffA41 HIS 6 HA -0.04 0.20 0.94 -0.75 4.63 4.98 1hffA41 HIS 6 HB2 -0.21 0.03 0.07 -0.04 3.26 3.11 1hffA41 HIS 6 HB3 -0.22 0.09 0.09 -0.04 3.20 3.11 1hffA41 HIS 6 HD2 -0.02 0.01 -0.18 -0.04 6.97 6.73 1hffA41 HIS 6 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.66 1hffA41 ARG 7 H -0.64 0.11 0.17 -0.55 8.46 7.54 1hffA41 ARG 7 HA -1.16 0.05 0.33 -0.75 4.34 2.80 1hffA41 ARG 7 HB2 -0.11 0.01 -0.31 -0.04 1.90 1.45 1hffA41 ARG 7 HB3 -0.11 -0.06 -0.09 -0.04 1.80 1.50 1hffA41 ARG 7 HG2 0.10 -0.07 0.06 -0.04 1.67 1.72 1hffA41 ARG 7 HG3 0.14 0.02 0.20 -0.04 1.67 1.98 1hffA41 ARG 7 HD2 0.11 -0.03 0.07 -0.04 3.22 3.32 1hffA41 ARG 7 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1hffA41 PRO 8 HA -0.16 0.13 0.56 -0.51 4.44 4.46 1hffA41 PRO 8 HB2 -0.00 0.03 0.26 -0.04 2.28 2.53 1hffA41 PRO 8 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 1hffA41 PRO 8 HG2 0.08 0.04 0.06 -0.04 2.03 2.18 1hffA41 PRO 8 HG3 0.19 0.03 0.07 -0.04 2.03 2.29 1hffA41 PRO 8 HD2 0.00 0.13 0.07 -0.04 3.68 3.85 1hffA41 PRO 8 HD3 -0.29 0.09 0.16 -0.04 3.65 3.57 1hffA41 ASP 9 H -0.11 0.55 -0.41 -0.55 8.40 7.88 1hffA41 ASP 9 HA -0.03 0.08 0.30 -0.75 4.63 4.22 1hffA41 ASP 9 HB2 -0.01 0.13 -0.45 -0.04 2.71 2.34 1hffA41 ASP 9 HB3 -0.01 -0.01 -0.13 -0.04 2.70 2.51 1hffA41 LYS 10 H -0.02 0.15 0.03 -0.55 8.42 8.03 1hffA41 LYS 10 HA -0.01 0.04 0.19 -0.75 4.32 3.78 1hffA41 LYS 10 HB2 -0.01 0.06 -0.54 -0.04 1.87 1.34 1hffA41 LYS 10 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 1hffA41 LYS 10 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 1hffA41 LYS 10 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1hffA41 LYS 10 HD2 -0.00 -0.09 -0.15 -0.04 1.69 1.41 1hffA41 LYS 10 HD3 0.01 0.04 -0.10 -0.04 1.68 1.58 1hffA41 LYS 10 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1hffA41 LYS 10 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93