============================================================================= 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 66.757 87.834 198.606 -99.200 -91.000 TYR 5 0.840 71.255 79.207 198.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q9iM1 MET 1 HA 0.11 -0.11 0.22 -0.75 4.52 3.99 2q9iM1 MET 1 HB2 0.03 -0.04 0.05 -0.04 2.15 2.15 2q9iM1 MET 1 HB3 0.01 -0.01 0.00 -0.04 2.03 1.99 2q9iM1 MET 1 HG2 -0.01 -0.03 -0.01 -0.04 2.63 2.54 2q9iM1 MET 1 HG3 -0.02 0.23 -0.10 -0.04 2.56 2.63 2q9iM1 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 2q9iM1 HIS 2 H 0.44 0.05 0.10 -0.55 8.41 8.45 2q9iM1 HIS 2 HA -0.04 0.24 0.84 -0.75 4.63 4.91 2q9iM1 HIS 2 HB2 -0.05 -0.07 0.03 -0.04 3.26 3.13 2q9iM1 HIS 2 HB3 -0.02 0.02 -0.03 -0.04 3.20 3.13 2q9iM1 HIS 2 HD2 -0.03 -0.05 -0.12 -0.04 6.97 6.72 2q9iM1 HIS 2 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 2q9iM1 ARG 3 H -0.08 0.17 0.01 -0.55 8.46 8.01 2q9iM1 ARG 3 HA -0.27 0.16 0.74 -0.75 4.34 4.22 2q9iM1 ARG 3 HB2 -0.16 -0.04 0.14 -0.04 1.90 1.80 2q9iM1 ARG 3 HB3 -0.14 0.05 0.05 -0.04 1.80 1.72 2q9iM1 ARG 3 HG2 -0.09 -0.03 -0.47 -0.04 1.67 1.04 2q9iM1 ARG 3 HG3 -0.08 -0.02 -0.07 -0.04 1.67 1.46 2q9iM1 ARG 3 HD2 -0.10 -0.04 0.01 -0.04 3.22 3.05 2q9iM1 ARG 3 HD3 -0.15 0.21 0.09 -0.04 3.22 3.32 2q9iM1 PRO 4 HA -0.02 -0.04 0.37 -0.51 4.44 4.24 2q9iM1 PRO 4 HB2 -0.03 0.05 0.01 -0.04 2.28 2.26 2q9iM1 PRO 4 HB3 0.04 -0.00 0.06 -0.04 2.02 2.08 2q9iM1 PRO 4 HG2 -0.08 0.06 0.04 -0.04 2.03 2.00 2q9iM1 PRO 4 HG3 0.01 0.01 0.02 -0.04 2.03 2.03 2q9iM1 PRO 4 HD2 -0.21 0.14 0.13 -0.04 3.68 3.69 2q9iM1 PRO 4 HD3 -0.61 0.21 -0.05 -0.04 3.65 3.16 2q9iM1 TYR 5 H 0.11 0.09 0.09 -0.55 8.29 8.02 2q9iM1 TYR 5 HA 0.01 0.21 0.45 -0.75 4.56 4.47 2q9iM1 TYR 5 HB2 0.02 -0.02 0.12 -0.04 3.06 3.13 2q9iM1 TYR 5 HB3 0.01 0.02 0.09 -0.04 2.98 3.05 2q9iM1 TYR 5 HD2 0.02 -0.01 0.04 -0.04 7.15 7.15 2q9iM1 TYR 5 HE2 0.01 -0.01 0.00 -0.04 6.85 6.82