============================================================================= 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 27.474 -14.829 44.882 -99.200 -91.000 HIS 4 0.900 26.984 -8.303 40.447 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qjaR1 ARG 3 HA -0.29 -0.16 0.26 -0.75 4.34 3.39 1qjaR1 ARG 3 HB2 -0.26 -0.03 0.07 -0.04 1.90 1.64 1qjaR1 ARG 3 HB3 -0.36 0.05 0.11 -0.04 1.80 1.56 1qjaR1 ARG 3 HG2 -1.43 0.05 -0.07 -0.04 1.67 0.18 1qjaR1 ARG 3 HG3 -0.96 -0.07 0.03 -0.04 1.67 0.63 1qjaR1 ARG 3 HD2 -0.42 -0.04 -0.03 -0.04 3.22 2.69 1qjaR1 ARG 3 HD3 -0.26 -0.02 0.00 -0.04 3.22 2.89 1qjaR1 LEU 4 H -0.16 0.04 0.11 -0.55 8.37 7.82 1qjaR1 LEU 4 HA -0.18 0.19 0.61 -0.75 4.35 4.22 1qjaR1 LEU 4 HB2 0.03 -0.03 -0.03 -0.04 1.64 1.57 1qjaR1 LEU 4 HB3 0.00 -0.00 0.09 -0.04 1.64 1.69 1qjaR1 LEU 4 HG -0.02 -0.03 0.06 -0.04 1.64 1.61 1qjaR1 LEU 4 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1qjaR1 LEU 4 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.71 1qjaR1 TYR 5 H -0.47 -0.02 -0.08 -0.55 8.29 7.17 1qjaR1 TYR 5 HA -0.03 0.15 0.82 -0.75 4.56 4.74 1qjaR1 TYR 5 HB2 -0.01 0.05 0.07 -0.04 3.06 3.12 1qjaR1 TYR 5 HB3 -0.02 -0.02 0.07 -0.04 2.98 2.97 1qjaR1 TYR 5 HD2 -0.03 0.00 -0.08 -0.04 7.15 7.00 1qjaR1 TYR 5 HE2 -0.03 0.00 -0.02 -0.04 6.85 6.77 1qjaR1 HIS 6 H 0.22 0.16 0.04 -0.55 8.41 8.28 1qjaR1 HIS 6 HA -0.02 0.29 0.73 -0.75 4.63 4.88 1qjaR1 HIS 6 HB2 0.03 -0.03 0.04 -0.04 3.26 3.26 1qjaR1 HIS 6 HB3 0.01 0.05 -0.01 -0.04 3.20 3.21 1qjaR1 HIS 6 HD2 -0.02 -0.01 -0.07 -0.04 6.97 6.82 1qjaR1 HIS 6 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 1qjaR1 LEU 8 HA 0.03 -0.03 0.23 -0.75 4.35 3.82 1qjaR1 LEU 8 HB2 0.02 -0.05 0.12 -0.04 1.64 1.69 1qjaR1 LEU 8 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 1qjaR1 LEU 8 HG 0.01 0.30 -0.11 -0.04 1.64 1.80 1qjaR1 LEU 8 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1qjaR1 LEU 8 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 1qjaR1 PRO 9 HA 0.02 0.04 0.54 -0.51 4.44 4.53 1qjaR1 PRO 9 HB2 0.00 0.15 -0.01 -0.04 2.28 2.39 1qjaR1 PRO 9 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1qjaR1 PRO 9 HG2 -0.00 0.01 0.03 -0.04 2.03 2.02 1qjaR1 PRO 9 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1qjaR1 PRO 9 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1qjaR1 PRO 9 HD3 0.02 0.12 0.07 -0.04 3.65 3.82 1qjaR1 ALA 10 H 0.01 0.07 0.07 -0.55 8.40 8.01 1qjaR1 ALA 10 HA 0.01 0.18 0.45 -0.75 4.34 4.22 1qjaR1 ALA 10 HB3 0.00 0.01 0.08 -0.04 1.41 1.47