============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 4 0.840 3.219 1.203 -2.772 -99.200 -91.000 HIS 6 0.900 -1.005 3.122 1.225 -99.200 -91.000 PHE 8 1.000 1.333 8.376 6.464 -99.200 -91.000 HIS 9 0.900 1.527 6.467 -1.483 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA21 ASP 1 HA -0.00 -0.05 0.17 -0.75 4.63 3.99 1n9uA21 ASP 1 HB2 0.00 -0.02 -0.01 -0.04 2.71 2.64 1n9uA21 ASP 1 HB3 0.01 -0.02 -0.08 -0.04 2.70 2.56 1n9uA21 ARG 2 H 0.00 0.24 0.05 -0.55 8.46 8.20 1n9uA21 ARG 2 HA 0.01 0.11 0.55 -0.75 4.34 4.25 1n9uA21 ARG 2 HB2 -0.03 0.01 -0.18 -0.04 1.90 1.66 1n9uA21 ARG 2 HB3 -0.02 -0.06 -0.21 -0.04 1.80 1.47 1n9uA21 ARG 2 HG2 -0.09 0.12 -0.01 -0.04 1.67 1.65 1n9uA21 ARG 2 HG3 -0.02 -0.09 0.14 -0.04 1.67 1.66 1n9uA21 ARG 2 HD2 -0.04 0.16 -0.03 -0.04 3.22 3.27 1n9uA21 ARG 2 HD3 -0.08 -0.06 -0.00 -0.04 3.22 3.03 1n9uA21 VAL 3 H 0.05 0.18 0.09 -0.55 8.24 8.00 1n9uA21 VAL 3 HA 0.05 0.12 0.67 -0.75 4.13 4.22 1n9uA21 VAL 3 HB 0.08 0.01 0.08 -0.04 2.12 2.25 1n9uA21 VAL 3 HG13 0.05 0.00 0.02 -0.04 0.97 1.00 1n9uA21 VAL 3 HG23 0.03 0.01 -0.00 -0.04 0.95 0.95 1n9uA21 TYR 4 H 0.11 0.13 -0.13 -0.55 8.29 7.85 1n9uA21 TYR 4 HA 0.03 0.14 0.75 -0.75 4.56 4.73 1n9uA21 TYR 4 HB2 0.04 0.08 -0.15 -0.04 3.06 2.98 1n9uA21 TYR 4 HB3 0.05 -0.07 0.00 -0.04 2.98 2.93 1n9uA21 TYR 4 HD2 0.08 -0.02 0.00 -0.04 7.15 7.17 1n9uA21 TYR 4 HE2 0.16 0.01 -0.03 -0.04 6.85 6.94 1n9uA21 ILE 5 H 0.10 0.24 0.13 -0.55 8.25 8.17 1n9uA21 ILE 5 HA -0.28 0.17 0.82 -0.75 4.18 4.14 1n9uA21 ILE 5 HB -0.01 -0.01 0.02 -0.04 1.89 1.85 1n9uA21 ILE 5 HG12 -0.06 -0.01 -0.17 -0.04 1.49 1.21 1n9uA21 ILE 5 HG13 -0.05 0.01 -0.06 -0.04 1.21 1.06 1n9uA21 ILE 5 HG23 -0.06 -0.00 -0.27 -0.04 0.93 0.57 1n9uA21 ILE 5 HD13 -0.15 0.03 0.01 -0.04 0.88 0.73 1n9uA21 HIS 6 H -0.48 0.31 0.12 -0.55 8.41 7.82 1n9uA21 HIS 6 HA -0.02 0.21 0.58 -0.75 4.63 4.64 1n9uA21 HIS 6 HB2 0.02 0.10 -0.14 -0.04 3.26 3.21 1n9uA21 HIS 6 HB3 -0.18 0.07 -0.13 -0.04 3.20 2.92 1n9uA21 HIS 6 HD2 -0.36 0.03 -0.16 -0.04 6.97 6.44 1n9uA21 HIS 6 HE1 -0.07 0.01 -0.12 -0.04 7.75 7.53 1n9uA21 PRO 7 HA 0.03 0.15 0.71 -0.51 4.44 4.82 1n9uA21 PRO 7 HB2 0.10 0.03 0.02 -0.04 2.28 2.39 1n9uA21 PRO 7 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 1n9uA21 PRO 7 HG2 0.17 0.05 0.06 -0.04 2.03 2.27 1n9uA21 PRO 7 HG3 0.08 0.05 0.06 -0.04 2.03 2.18 1n9uA21 PRO 7 HD2 0.17 0.17 0.24 -0.04 3.68 4.22 1n9uA21 PRO 7 HD3 0.08 0.15 0.06 -0.04 3.65 3.89 1n9uA21 PHE 8 H 0.34 0.21 -0.20 -0.55 8.34 8.13 1n9uA21 PHE 8 HA 0.19 0.08 0.55 -0.75 4.62 4.69 1n9uA21 PHE 8 HB2 0.07 0.18 -0.21 -0.04 3.15 3.14 1n9uA21 PHE 8 HB3 0.07 -0.02 -0.13 -0.04 3.06 2.94 1n9uA21 PHE 8 HD2 0.04 0.06 -0.04 -0.04 7.28 7.30 1n9uA21 PHE 8 HE2 0.02 0.05 -0.03 -0.04 7.38 7.38 1n9uA21 PHE 8 HZ 0.02 0.05 -0.02 -0.04 7.32 7.33 1n9uA21 HIS 9 H -0.39 0.20 -0.15 -0.55 8.41 7.53 1n9uA21 HIS 9 HA -0.48 0.09 0.44 -0.75 4.63 3.93 1n9uA21 HIS 9 HB2 -0.70 0.06 -0.09 -0.04 3.26 2.49 1n9uA21 HIS 9 HB3 -1.55 0.02 0.06 -0.04 3.20 1.68 1n9uA21 HIS 9 HD2 -0.23 -0.02 -0.13 -0.04 6.97 6.54 1n9uA21 HIS 9 HE1 0.14 0.00 -0.01 -0.04 7.75 7.83 1n9uA21 LEU 10 H -1.15 0.13 -0.07 -0.55 8.37 6.73 1n9uA21 LEU 10 HA -0.23 0.27 0.69 -0.75 4.35 4.33 1n9uA21 LEU 10 HB2 -0.40 -0.00 0.04 -0.04 1.64 1.24 1n9uA21 LEU 10 HB3 -0.09 0.06 0.05 -0.04 1.64 1.61 1n9uA21 LEU 10 HG -0.20 -0.18 -0.38 -0.04 1.64 0.84 1n9uA21 LEU 10 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 1n9uA21 LEU 10 HD23 -0.07 0.04 -0.00 -0.04 0.89 0.81