============================================================================= 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. HIS 2 0.900 45.054 105.430 45.051 -99.200 -91.000 TYR 5 0.840 35.900 107.234 43.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q9iN1 MET 1 HA 0.11 -0.13 0.22 -0.75 4.52 3.97 2q9iN1 MET 1 HB2 0.01 -0.03 0.06 -0.04 2.15 2.14 2q9iN1 MET 1 HB3 -0.01 0.12 -0.07 -0.04 2.03 2.02 2q9iN1 MET 1 HG2 0.04 -0.03 0.05 -0.04 2.63 2.65 2q9iN1 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.54 2q9iN1 MET 1 HE3 -0.08 0.02 0.01 -0.04 2.10 2.00 2q9iN1 HIS 2 H 0.39 0.02 0.07 -0.55 8.41 8.34 2q9iN1 HIS 2 HA -0.05 0.20 0.69 -0.75 4.63 4.71 2q9iN1 HIS 2 HB2 -0.08 -0.09 0.09 -0.04 3.26 3.13 2q9iN1 HIS 2 HB3 -0.04 0.02 0.02 -0.04 3.20 3.15 2q9iN1 HIS 2 HD2 -0.09 -0.04 -0.16 -0.04 6.97 6.64 2q9iN1 HIS 2 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2q9iN1 ARG 3 H -0.08 0.15 -0.01 -0.55 8.46 7.97 2q9iN1 ARG 3 HA -0.29 0.18 0.70 -0.75 4.34 4.18 2q9iN1 ARG 3 HB2 -0.14 -0.06 0.10 -0.04 1.90 1.75 2q9iN1 ARG 3 HB3 -0.14 0.05 0.04 -0.04 1.80 1.71 2q9iN1 ARG 3 HG2 -0.09 0.02 -0.42 -0.04 1.67 1.14 2q9iN1 ARG 3 HG3 -0.07 -0.04 -0.06 -0.04 1.67 1.46 2q9iN1 ARG 3 HD2 -0.10 -0.04 0.04 -0.04 3.22 3.08 2q9iN1 ARG 3 HD3 -0.16 0.17 0.20 -0.04 3.22 3.39 2q9iN1 PRO 4 HA -0.07 -0.04 0.44 -0.51 4.44 4.26 2q9iN1 PRO 4 HB2 -0.04 0.06 0.02 -0.04 2.28 2.28 2q9iN1 PRO 4 HB3 0.04 -0.00 0.06 -0.04 2.02 2.08 2q9iN1 PRO 4 HG2 -0.08 0.06 0.03 -0.04 2.03 1.99 2q9iN1 PRO 4 HG3 0.12 0.00 0.01 -0.04 2.03 2.12 2q9iN1 PRO 4 HD2 -0.24 0.15 0.12 -0.04 3.68 3.67 2q9iN1 PRO 4 HD3 -0.78 0.16 -0.14 -0.04 3.65 2.85 2q9iN1 TYR 5 H 0.01 0.07 0.10 -0.55 8.29 7.91 2q9iN1 TYR 5 HA 0.01 0.20 0.38 -0.75 4.56 4.39 2q9iN1 TYR 5 HB2 0.02 -0.02 0.12 -0.04 3.06 3.13 2q9iN1 TYR 5 HB3 0.01 0.02 0.08 -0.04 2.98 3.05 2q9iN1 TYR 5 HD2 0.02 -0.00 0.03 -0.04 7.15 7.15 2q9iN1 TYR 5 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82