============================================================================= 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 2 0.840 81.598 -0.568 5.229 -99.200 -91.000 TYR 7 0.840 81.871 0.024 -3.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1im9C1 GLN 1 HA 0.06 -0.09 0.20 -0.75 4.36 3.78 1im9C1 GLN 1 HB2 0.02 -0.03 0.06 -0.04 2.15 2.16 1im9C1 GLN 1 HB3 0.03 0.00 0.02 -0.04 2.02 2.03 1im9C1 GLN 1 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 1im9C1 GLN 1 HG3 0.02 -0.02 0.00 -0.04 2.39 2.36 1im9C1 GLN 1 HE21 0.04 0.01 -0.02 -0.04 6.97 6.96 1im9C1 GLN 1 HE22 0.04 -0.03 0.00 -0.04 7.69 7.66 1im9C1 TYR 2 H 0.18 0.04 0.05 -0.55 8.29 8.02 1im9C1 TYR 2 HA 0.02 -0.01 0.39 -0.75 4.56 4.21 1im9C1 TYR 2 HB2 0.01 -0.02 0.11 -0.04 3.06 3.13 1im9C1 TYR 2 HB3 0.01 -0.02 0.01 -0.04 2.98 2.94 1im9C1 TYR 2 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.97 1im9C1 TYR 2 HE2 0.03 -0.02 -0.02 -0.04 6.85 6.80 1im9C1 ASP 3 H -0.48 0.07 0.18 -0.55 8.40 7.63 1im9C1 ASP 3 HA -0.07 0.04 0.49 -0.75 4.63 4.33 1im9C1 ASP 3 HB2 -0.18 0.04 0.17 -0.04 2.71 2.70 1im9C1 ASP 3 HB3 -0.35 0.01 0.19 -0.04 2.70 2.50 1im9C1 ASP 4 H 0.01 0.13 0.17 -0.55 8.40 8.16 1im9C1 ASP 4 HA 0.12 0.15 0.39 -0.75 4.63 4.54 1im9C1 ASP 4 HB2 0.04 -0.01 0.15 -0.04 2.71 2.85 1im9C1 ASP 4 HB3 0.05 0.06 0.11 -0.04 2.70 2.88 1im9C1 ALA 5 H -0.00 0.07 -0.45 -0.55 8.40 7.48 1im9C1 ALA 5 HA 0.02 0.17 0.95 -0.75 4.34 4.72 1im9C1 ALA 5 HB3 0.01 0.00 -0.02 -0.04 1.41 1.37 1im9C1 VAL 6 H 0.01 0.14 0.11 -0.55 8.24 7.94 1im9C1 VAL 6 HA -0.05 0.07 0.49 -0.75 4.13 3.90 1im9C1 VAL 6 HB -0.12 0.06 0.01 -0.04 2.12 2.03 1im9C1 VAL 6 HG13 -0.02 0.01 0.02 -0.04 0.97 0.93 1im9C1 VAL 6 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.82 1im9C1 TYR 7 H -0.32 0.11 0.18 -0.55 8.29 7.72 1im9C1 TYR 7 HA 0.00 0.13 0.69 -0.75 4.56 4.63 1im9C1 TYR 7 HB2 0.00 -0.02 0.00 -0.04 3.06 3.01 1im9C1 TYR 7 HB3 -0.00 0.05 0.05 -0.04 2.98 3.04 1im9C1 TYR 7 HD2 0.01 0.01 -0.09 -0.04 7.15 7.04 1im9C1 TYR 7 HE2 0.04 -0.00 0.01 -0.04 6.85 6.87 1im9C1 LYS 8 H 0.12 0.21 0.08 -0.55 8.42 8.27 1im9C1 LYS 8 HA 0.08 0.12 0.83 -0.75 4.32 4.60 1im9C1 LYS 8 HB2 0.04 -0.02 0.15 -0.04 1.87 1.99 1im9C1 LYS 8 HB3 0.03 0.06 0.01 -0.04 1.79 1.84 1im9C1 LYS 8 HG2 -0.01 0.04 -0.21 -0.04 1.46 1.24 1im9C1 LYS 8 HG3 0.01 0.03 -0.53 -0.04 1.46 0.94 1im9C1 LYS 8 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.63 1im9C1 LYS 8 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 1im9C1 LYS 8 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1im9C1 LYS 8 HE3 0.00 0.09 -0.06 -0.04 2.99 2.98 1im9C1 LEU 9 H 0.12 0.11 -0.04 -0.55 8.37 8.02 1im9C1 LEU 9 HA 0.05 0.13 0.26 -0.75 4.35 4.03 1im9C1 LEU 9 HB2 0.05 0.02 0.07 -0.04 1.64 1.74 1im9C1 LEU 9 HB3 0.03 0.04 0.06 -0.04 1.64 1.72 1im9C1 LEU 9 HG 0.17 -0.02 -0.01 -0.04 1.64 1.74 1im9C1 LEU 9 HD13 0.06 0.01 0.00 -0.04 0.93 0.96 1im9C1 LEU 9 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78