============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 5 0.840 0.620 -6.038 11.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2on9A1 VAL 1 HA -0.01 -0.07 0.18 -0.75 4.13 3.48 2on9A1 VAL 1 HB 0.00 -0.01 0.11 -0.04 2.12 2.19 2on9A1 VAL 1 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 2on9A1 VAL 1 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 2on9A1 GLN 2 H -0.01 0.18 0.07 -0.55 8.47 8.16 2on9A1 GLN 2 HA -0.01 0.16 0.87 -0.75 4.36 4.63 2on9A1 GLN 2 HB2 -0.01 0.06 -0.03 -0.04 2.15 2.13 2on9A1 GLN 2 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 2on9A1 GLN 2 HG2 -0.02 -0.05 -0.24 -0.04 2.40 2.04 2on9A1 GLN 2 HG3 -0.01 0.03 -0.00 -0.04 2.39 2.37 2on9A1 GLN 2 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 2on9A1 GLN 2 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 2on9A1 ILE 3 H -0.01 0.27 0.06 -0.55 8.25 8.01 2on9A1 ILE 3 HA -0.10 0.00 0.86 -0.75 4.18 4.19 2on9A1 ILE 3 HB 0.01 0.00 0.06 -0.04 1.89 1.92 2on9A1 ILE 3 HG12 -0.01 -0.01 -0.34 -0.04 1.49 1.10 2on9A1 ILE 3 HG13 0.01 0.00 -0.11 -0.04 1.21 1.07 2on9A1 ILE 3 HG23 -0.14 0.00 -0.12 -0.04 0.93 0.62 2on9A1 ILE 3 HD13 -0.04 0.07 -0.27 -0.04 0.88 0.61 2on9A1 VAL 4 H -0.16 0.29 0.12 -0.55 8.24 7.93 2on9A1 VAL 4 HA -0.01 0.20 0.97 -0.75 4.13 4.54 2on9A1 VAL 4 HB -0.06 0.00 0.04 -0.04 2.12 2.06 2on9A1 VAL 4 HG13 0.00 -0.00 -0.22 -0.04 0.97 0.71 2on9A1 VAL 4 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.66 2on9A1 TYR 5 H 0.14 0.25 0.09 -0.55 8.29 8.22 2on9A1 TYR 5 HA 0.00 0.16 0.85 -0.75 4.56 4.82 2on9A1 TYR 5 HB2 0.00 -0.01 0.15 -0.04 3.06 3.17 2on9A1 TYR 5 HB3 0.00 0.04 -0.01 -0.04 2.98 2.97 2on9A1 TYR 5 HD2 0.00 0.02 -0.05 -0.04 7.15 7.08 2on9A1 TYR 5 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 2on9A1 LYS 6 H 0.06 0.23 -0.01 -0.55 8.42 8.15 2on9A1 LYS 6 HA 0.06 0.18 0.31 -0.75 4.32 4.11 2on9A1 LYS 6 HB2 0.03 0.02 0.05 -0.04 1.87 1.93 2on9A1 LYS 6 HB3 0.04 0.12 -0.16 -0.04 1.79 1.74 2on9A1 LYS 6 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.22 2on9A1 LYS 6 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2on9A1 LYS 6 HD2 0.01 0.02 -0.05 -0.04 1.69 1.64 2on9A1 LYS 6 HD3 0.01 -0.01 -0.13 -0.04 1.68 1.51 2on9A1 LYS 6 HE2 -0.00 -0.00 -0.06 -0.04 2.99 2.88 2on9A1 LYS 6 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92