============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 3 0.840 47.110 60.163 -5.708 -99.200 -91.000 TYR 5 0.840 43.465 56.074 -5.092 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fzmP1 ARG 1 HA 0.02 -0.10 0.21 -0.75 4.34 3.71 1fzmP1 ARG 1 HB2 0.01 -0.01 0.02 -0.04 1.90 1.88 1fzmP1 ARG 1 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 1fzmP1 ARG 1 HG2 0.01 -0.04 0.02 -0.04 1.67 1.63 1fzmP1 ARG 1 HG3 0.02 0.05 -0.11 -0.04 1.67 1.59 1fzmP1 ARG 1 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 1fzmP1 ARG 1 HD3 0.01 0.04 -0.04 -0.04 3.22 3.18 1fzmP1 GLY 2 H 0.03 0.02 0.07 -0.55 8.43 8.01 1fzmP1 GLY 2 HA2 0.06 0.06 0.40 -0.51 4.01 4.02 1fzmP1 GLY 2 HA3 0.06 -0.00 0.33 -0.51 4.01 3.89 1fzmP1 TYR 3 H 0.06 0.07 0.16 -0.55 8.29 8.04 1fzmP1 TYR 3 HA -0.15 0.18 0.68 -0.75 4.56 4.52 1fzmP1 TYR 3 HB2 -0.22 0.04 0.03 -0.04 3.06 2.87 1fzmP1 TYR 3 HB3 -0.75 -0.05 -0.01 -0.04 2.98 2.13 1fzmP1 TYR 3 HD2 -0.60 -0.02 -0.12 -0.04 7.15 6.37 1fzmP1 TYR 3 HE2 -0.10 -0.06 -0.00 -0.04 6.85 6.65 1fzmP1 VAL 4 H -0.97 0.22 0.09 -0.55 8.24 7.04 1fzmP1 VAL 4 HA -0.18 0.12 0.80 -0.75 4.13 4.12 1fzmP1 VAL 4 HB -0.38 -0.02 0.18 -0.04 2.12 1.85 1fzmP1 VAL 4 HG13 -0.12 0.02 -0.06 -0.04 0.97 0.76 1fzmP1 VAL 4 HG23 -0.13 0.01 -0.06 -0.04 0.95 0.73 1fzmP1 TYR 5 H 0.10 0.14 0.01 -0.55 8.29 7.99 1fzmP1 TYR 5 HA 0.07 0.06 0.48 -0.75 4.56 4.42 1fzmP1 TYR 5 HB2 0.03 -0.01 0.01 -0.04 3.06 3.05 1fzmP1 TYR 5 HB3 0.07 0.07 0.02 -0.04 2.98 3.10 1fzmP1 TYR 5 HD2 0.10 0.01 0.02 -0.04 7.15 7.23 1fzmP1 TYR 5 HE2 0.07 0.02 0.00 -0.04 6.85 6.91 1fzmP1 GLN 6 H 0.21 0.10 0.16 -0.55 8.47 8.39 1fzmP1 GLN 6 HA 0.03 0.11 0.69 -0.75 4.36 4.44 1fzmP1 GLN 6 HB2 0.08 0.01 0.09 -0.04 2.15 2.29 1fzmP1 GLN 6 HB3 0.10 -0.02 0.09 -0.04 2.02 2.15 1fzmP1 GLN 6 HG2 0.05 -0.03 0.00 -0.04 2.40 2.38 1fzmP1 GLN 6 HG3 0.04 0.20 -0.08 -0.04 2.39 2.51 1fzmP1 GLN 6 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 1fzmP1 GLN 6 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1fzmP1 GLY 7 H 0.03 0.10 0.14 -0.55 8.43 8.15 1fzmP1 GLY 7 HA2 0.04 0.00 0.37 -0.51 4.01 3.91 1fzmP1 GLY 7 HA3 0.02 0.04 0.31 -0.51 4.01 3.87 1fzmP1 LEU 8 H 0.02 0.06 0.08 -0.55 8.37 7.98 1fzmP1 LEU 8 HA 0.03 0.19 0.36 -0.75 4.35 4.17 1fzmP1 LEU 8 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 1fzmP1 LEU 8 HB3 0.01 0.02 0.07 -0.04 1.64 1.71 1fzmP1 LEU 8 HG 0.02 -0.01 0.05 -0.04 1.64 1.66 1fzmP1 LEU 8 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 1fzmP1 LEU 8 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85