============================================================================= 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 3.159 1.191 -2.663 -99.200 -91.000 HIS 6 0.900 -1.079 3.087 1.252 -99.200 -91.000 PHE 8 1.000 1.255 8.400 6.563 -99.200 -91.000 HIS 9 0.900 1.648 6.691 -1.464 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9uA13 ASP 1 HA -0.01 -0.06 0.18 -0.75 4.63 3.99 1n9uA13 ASP 1 HB2 -0.00 -0.02 0.02 -0.04 2.71 2.67 1n9uA13 ASP 1 HB3 -0.00 -0.03 -0.10 -0.04 2.70 2.53 1n9uA13 ARG 2 H -0.01 0.25 0.05 -0.55 8.46 8.20 1n9uA13 ARG 2 HA -0.00 0.10 0.58 -0.75 4.34 4.27 1n9uA13 ARG 2 HB2 -0.05 -0.04 -0.03 -0.04 1.90 1.74 1n9uA13 ARG 2 HB3 -0.05 0.06 -0.17 -0.04 1.80 1.60 1n9uA13 ARG 2 HG2 -0.03 0.23 0.07 -0.04 1.67 1.90 1n9uA13 ARG 2 HG3 -0.06 -0.04 -0.10 -0.04 1.67 1.43 1n9uA13 ARG 2 HD2 -0.08 -0.04 0.04 -0.04 3.22 3.10 1n9uA13 ARG 2 HD3 -0.14 0.06 0.12 -0.04 3.22 3.22 1n9uA13 VAL 3 H 0.03 0.19 0.09 -0.55 8.24 8.00 1n9uA13 VAL 3 HA 0.03 0.12 0.63 -0.75 4.13 4.16 1n9uA13 VAL 3 HB 0.05 0.01 0.07 -0.04 2.12 2.21 1n9uA13 VAL 3 HG13 0.03 0.00 0.04 -0.04 0.97 1.00 1n9uA13 VAL 3 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 1n9uA13 TYR 4 H 0.08 0.14 -0.19 -0.55 8.29 7.77 1n9uA13 TYR 4 HA -0.01 0.13 0.70 -0.75 4.56 4.63 1n9uA13 TYR 4 HB2 -0.02 0.08 -0.14 -0.04 3.06 2.94 1n9uA13 TYR 4 HB3 -0.02 -0.07 -0.01 -0.04 2.98 2.83 1n9uA13 TYR 4 HD2 -0.03 -0.02 -0.00 -0.04 7.15 7.05 1n9uA13 TYR 4 HE2 -0.22 -0.01 -0.03 -0.04 6.85 6.54 1n9uA13 ILE 5 H -0.14 0.24 0.13 -0.55 8.25 7.93 1n9uA13 ILE 5 HA -0.37 0.17 0.81 -0.75 4.18 4.04 1n9uA13 ILE 5 HB -0.10 -0.01 0.02 -0.04 1.89 1.77 1n9uA13 ILE 5 HG12 -0.10 -0.00 -0.15 -0.04 1.49 1.19 1n9uA13 ILE 5 HG13 -0.09 0.01 -0.05 -0.04 1.21 1.03 1n9uA13 ILE 5 HG23 -0.12 -0.00 -0.25 -0.04 0.93 0.52 1n9uA13 ILE 5 HD13 -0.19 0.03 0.03 -0.04 0.88 0.70 1n9uA13 HIS 6 H -0.54 0.31 0.10 -0.55 8.41 7.74 1n9uA13 HIS 6 HA -0.13 0.21 0.55 -0.75 4.63 4.50 1n9uA13 HIS 6 HB2 -0.01 0.08 -0.19 -0.04 3.26 3.11 1n9uA13 HIS 6 HB3 -0.38 0.08 -0.13 -0.04 3.20 2.72 1n9uA13 HIS 6 HD2 -0.46 0.03 -0.16 -0.04 6.97 6.35 1n9uA13 HIS 6 HE1 0.00 0.02 -0.11 -0.04 7.75 7.62 1n9uA13 PRO 7 HA 0.02 0.15 0.71 -0.51 4.44 4.82 1n9uA13 PRO 7 HB2 0.09 0.03 0.03 -0.04 2.28 2.39 1n9uA13 PRO 7 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 1n9uA13 PRO 7 HG2 0.16 0.06 0.05 -0.04 2.03 2.26 1n9uA13 PRO 7 HG3 0.07 0.05 0.05 -0.04 2.03 2.17 1n9uA13 PRO 7 HD2 0.15 0.16 0.22 -0.04 3.68 4.17 1n9uA13 PRO 7 HD3 0.04 0.15 0.05 -0.04 3.65 3.85 1n9uA13 PHE 8 H 0.33 0.19 -0.26 -0.55 8.34 8.04 1n9uA13 PHE 8 HA 0.19 0.07 0.51 -0.75 4.62 4.64 1n9uA13 PHE 8 HB2 0.06 0.20 -0.17 -0.04 3.15 3.20 1n9uA13 PHE 8 HB3 0.07 -0.03 -0.16 -0.04 3.06 2.90 1n9uA13 PHE 8 HD2 0.04 0.05 -0.01 -0.04 7.28 7.32 1n9uA13 PHE 8 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.36 1n9uA13 PHE 8 HZ -0.01 0.04 -0.02 -0.04 7.32 7.29 1n9uA13 HIS 9 H -0.23 0.23 -0.19 -0.55 8.41 7.67 1n9uA13 HIS 9 HA -0.51 0.09 0.42 -0.75 4.63 3.87 1n9uA13 HIS 9 HB2 -0.60 0.05 -0.04 -0.04 3.26 2.64 1n9uA13 HIS 9 HB3 -1.50 0.02 0.09 -0.04 3.20 1.77 1n9uA13 HIS 9 HD2 -0.22 0.01 0.07 -0.04 6.97 6.78 1n9uA13 HIS 9 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.67 1n9uA13 LEU 10 H -1.12 0.14 -0.10 -0.55 8.37 6.74 1n9uA13 LEU 10 HA -0.22 0.27 0.64 -0.75 4.35 4.28 1n9uA13 LEU 10 HB2 -0.11 0.00 0.05 -0.04 1.64 1.54 1n9uA13 LEU 10 HB3 -0.02 0.05 0.06 -0.04 1.64 1.69 1n9uA13 LEU 10 HG -0.04 -0.18 -0.27 -0.04 1.64 1.11 1n9uA13 LEU 10 HD13 0.18 0.02 -0.01 -0.04 0.93 1.08 1n9uA13 LEU 10 HD23 0.01 0.04 0.01 -0.04 0.89 0.91