============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 22 0.840 -11.753 3.922 -0.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sutA8 PRO 1 HA 0.00 -0.06 0.09 -0.51 4.44 3.96 1sutA8 PRO 1 HB2 0.00 0.22 0.08 -0.04 2.28 2.54 1sutA8 PRO 1 HB3 0.00 -0.09 0.09 -0.04 2.02 1.99 1sutA8 PRO 1 HG2 0.00 0.09 0.13 -0.04 2.03 2.21 1sutA8 PRO 1 HG3 0.00 -0.08 0.05 -0.04 2.03 1.96 1sutA8 PRO 1 HD2 0.00 -0.01 0.07 -0.04 3.68 3.70 1sutA8 PRO 1 HD3 0.00 -0.06 0.05 -0.04 3.65 3.61 1sutA8 GLN 2 H 0.00 0.51 0.05 -0.55 8.47 8.48 1sutA8 GLN 2 HA 0.00 0.10 0.77 -0.75 4.36 4.48 1sutA8 GLN 2 HB2 0.00 -0.01 0.06 -0.04 2.15 2.16 1sutA8 GLN 2 HB3 0.00 -0.00 0.24 -0.04 2.02 2.22 1sutA8 GLN 2 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 1sutA8 GLN 2 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1sutA8 GLN 2 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1sutA8 GLN 2 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1sutA8 ASN 3 H 0.00 0.31 -0.26 -0.55 8.53 8.04 1sutA8 ASN 3 HA 0.00 -0.02 0.32 -0.75 4.76 4.31 1sutA8 ASN 3 HB2 0.00 0.02 -0.15 -0.04 2.88 2.70 1sutA8 ASN 3 HB3 0.00 0.04 0.13 -0.04 2.79 2.93 1sutA8 ASN 3 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 1sutA8 ASN 3 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 1sutA8 ALA 4 H 0.00 0.12 0.03 -0.55 8.40 8.01 1sutA8 ALA 4 HA 0.00 0.04 0.35 -0.75 4.34 3.98 1sutA8 ALA 4 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1sutA8 LYS 5 H 0.00 0.11 -0.02 -0.55 8.42 7.96 1sutA8 LYS 5 HA 0.00 0.03 0.34 -0.75 4.32 3.93 1sutA8 LYS 5 HB2 0.00 -0.03 -0.07 -0.04 1.87 1.74 1sutA8 LYS 5 HB3 0.00 0.09 0.06 -0.04 1.79 1.90 1sutA8 LYS 5 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1sutA8 LYS 5 HG3 0.00 0.05 -0.14 -0.04 1.46 1.33 1sutA8 LYS 5 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1sutA8 LYS 5 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1sutA8 LYS 5 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1sutA8 LYS 5 HE3 0.00 0.00 -0.06 -0.04 2.99 2.90 1sutA8 LEU 6 H 0.00 0.33 -0.00 -0.55 8.37 8.16 1sutA8 LEU 6 HA 0.00 0.09 0.70 -0.75 4.35 4.39 1sutA8 LEU 6 HB2 0.01 0.21 -0.05 -0.04 1.64 1.77 1sutA8 LEU 6 HB3 0.00 -0.03 -0.01 -0.04 1.64 1.57 1sutA8 LEU 6 HG 0.00 -0.06 -0.29 -0.04 1.64 1.24 1sutA8 LEU 6 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 1sutA8 LEU 6 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 1sutA8 LYS 7 H 0.01 0.35 -0.10 -0.55 8.42 8.12 1sutA8 LYS 7 HA 0.00 0.22 0.83 -0.75 4.32 4.61 1sutA8 LYS 7 HB2 0.01 -0.05 0.06 -0.04 1.87 1.84 1sutA8 LYS 7 HB3 0.00 0.00 0.07 -0.04 1.79 1.83 1sutA8 LYS 7 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1sutA8 LYS 7 HG3 0.00 -0.06 -0.28 -0.04 1.46 1.08 1sutA8 LYS 7 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 1sutA8 LYS 7 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1sutA8 LYS 7 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1sutA8 LYS 7 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1sutA8 ILE 8 H 0.00 0.62 0.12 -0.55 8.25 8.44 1sutA8 ILE 8 HA 0.00 0.02 0.48 -0.75 4.18 3.92 1sutA8 ILE 8 HB 0.01 -0.01 0.24 -0.04 1.89 2.08 1sutA8 ILE 8 HG12 0.00 0.00 -0.04 -0.04 1.49 1.42 1sutA8 ILE 8 HG13 0.00 -0.02 0.03 -0.04 1.21 1.18 1sutA8 ILE 8 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 1sutA8 ILE 8 HD13 0.01 -0.01 0.02 -0.04 0.88 0.85 1sutA8 LYS 9 H 0.00 0.30 0.16 -0.55 8.42 8.33 1sutA8 LYS 9 HA 0.00 -0.06 0.45 -0.75 4.32 3.96 1sutA8 LYS 9 HB2 0.00 -0.03 0.03 -0.04 1.87 1.83 1sutA8 LYS 9 HB3 0.01 0.07 0.08 -0.04 1.79 1.90 1sutA8 LYS 9 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1sutA8 LYS 9 HG3 0.01 -0.08 0.05 -0.04 1.46 1.39 1sutA8 LYS 9 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1sutA8 LYS 9 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1sutA8 LYS 9 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1sutA8 LYS 9 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 1sutA8 ARG 10 H 0.00 0.35 0.22 -0.55 8.46 8.48 1sutA8 ARG 10 HA 0.00 -0.12 0.39 -0.75 4.34 3.86 1sutA8 ARG 10 HB2 0.00 -0.08 -0.12 -0.04 1.90 1.66 1sutA8 ARG 10 HB3 0.00 0.08 0.12 -0.04 1.80 1.97 1sutA8 ARG 10 HG2 0.00 0.01 0.04 -0.04 1.67 1.69 1sutA8 ARG 10 HG3 0.00 -0.06 0.03 -0.04 1.67 1.61 1sutA8 ARG 10 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 1sutA8 ARG 10 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1sutA8 PRO 11 HA 0.01 -0.08 0.42 -0.51 4.44 4.28 1sutA8 PRO 11 HB2 0.01 0.21 -0.41 -0.04 2.28 2.05 1sutA8 PRO 11 HB3 0.01 -0.08 0.08 -0.04 2.02 1.99 1sutA8 PRO 11 HG2 0.01 0.03 -0.04 -0.04 2.03 1.99 1sutA8 PRO 11 HG3 0.01 -0.00 -0.01 -0.04 2.03 1.99 1sutA8 PRO 11 HD2 0.01 0.08 0.07 -0.04 3.68 3.80 1sutA8 PRO 11 HD3 0.01 0.02 -0.00 -0.04 3.65 3.63 1sutA8 VAL 12 H 0.02 -0.05 0.03 -0.55 8.24 7.68 1sutA8 VAL 12 HA 0.01 0.19 0.27 -0.75 4.13 3.85 1sutA8 VAL 12 HB 0.02 -0.08 0.18 -0.04 2.12 2.19 1sutA8 VAL 12 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 1sutA8 VAL 12 HG23 0.01 -0.02 0.05 -0.04 0.95 0.94 1sutA8 LYS 13 H 0.01 0.72 0.45 -0.55 8.42 9.04 1sutA8 LYS 13 HA 0.01 0.02 0.51 -0.75 4.32 4.11 1sutA8 LYS 13 HB2 0.01 -0.06 -0.12 -0.04 1.87 1.66 1sutA8 LYS 13 HB3 0.02 -0.05 0.18 -0.04 1.79 1.90 1sutA8 LYS 13 HG2 0.01 0.00 0.04 -0.04 1.46 1.47 1sutA8 LYS 13 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1sutA8 LYS 13 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1sutA8 LYS 13 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1sutA8 LYS 13 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 1sutA8 LYS 13 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1sutA8 VAL 14 H 0.01 0.69 0.31 -0.55 8.24 8.70 1sutA8 VAL 14 HA 0.01 -0.07 0.45 -0.75 4.13 3.77 1sutA8 VAL 14 HB 0.01 0.02 0.28 -0.04 2.12 2.39 1sutA8 VAL 14 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.90 1sutA8 VAL 14 HG23 0.01 -0.03 -0.09 -0.04 0.95 0.80 1sutA8 GLN 15 H 0.01 0.36 0.16 -0.55 8.47 8.46 1sutA8 GLN 15 HA 0.01 -0.09 0.31 -0.75 4.36 3.83 1sutA8 GLN 15 HB2 0.01 0.11 -0.15 -0.04 2.15 2.07 1sutA8 GLN 15 HB3 0.00 -0.01 0.15 -0.04 2.02 2.12 1sutA8 GLN 15 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 1sutA8 GLN 15 HG3 0.00 -0.06 -0.09 -0.04 2.39 2.21 1sutA8 GLN 15 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 1sutA8 GLN 15 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1sutA8 PRO 16 HA 0.02 -0.13 0.38 -0.51 4.44 4.20 1sutA8 PRO 16 HB2 0.01 0.22 0.04 -0.04 2.28 2.52 1sutA8 PRO 16 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 1sutA8 PRO 16 HG2 0.00 -0.00 0.01 -0.04 2.03 1.99 1sutA8 PRO 16 HG3 0.00 -0.01 0.03 -0.04 2.03 2.01 1sutA8 PRO 16 HD2 0.01 0.01 0.11 -0.04 3.68 3.76 1sutA8 PRO 16 HD3 0.01 0.05 -0.09 -0.04 3.65 3.59 1sutA8 ILE 17 H 0.07 -0.06 0.14 -0.55 8.25 7.84 1sutA8 ILE 17 HA 0.05 0.30 0.14 -0.75 4.18 3.92 1sutA8 ILE 17 HB 0.13 -0.24 0.20 -0.04 1.89 1.93 1sutA8 ILE 17 HG12 0.03 0.02 0.10 -0.04 1.49 1.59 1sutA8 ILE 17 HG13 0.04 -0.06 0.13 -0.04 1.21 1.29 1sutA8 ILE 17 HG23 0.01 0.02 -0.01 -0.04 0.93 0.91 1sutA8 ILE 17 HD13 0.03 -0.00 0.06 -0.04 0.88 0.93 1sutA8 ALA 18 H 0.05 0.47 0.28 -0.55 8.40 8.65 1sutA8 ALA 18 HA 0.04 0.00 0.44 -0.75 4.34 4.07 1sutA8 ALA 18 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.33 1sutA8 ARG 19 H 0.04 0.52 0.25 -0.55 8.46 8.72 1sutA8 ARG 19 HA 0.03 0.02 0.40 -0.75 4.34 4.03 1sutA8 ARG 19 HB2 0.05 0.11 0.08 -0.04 1.90 2.10 1sutA8 ARG 19 HB3 0.02 -0.07 0.14 -0.04 1.80 1.86 1sutA8 ARG 19 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 1sutA8 ARG 19 HG3 0.03 -0.04 -0.11 -0.04 1.67 1.52 1sutA8 ARG 19 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 1sutA8 ARG 19 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 1sutA8 ARG 20 H 0.02 0.51 0.02 -0.55 8.46 8.46 1sutA8 ARG 20 HA 0.00 0.09 0.30 -0.75 4.34 3.97 1sutA8 ARG 20 HB2 -0.00 -0.05 -0.12 -0.04 1.90 1.69 1sutA8 ARG 20 HB3 -0.01 0.08 0.20 -0.04 1.80 2.02 1sutA8 ARG 20 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1sutA8 ARG 20 HG3 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1sutA8 ARG 20 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 1sutA8 ARG 20 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13 1sutA8 VAL 21 H -0.06 0.14 0.04 -0.55 8.24 7.82 1sutA8 VAL 21 HA -0.05 0.13 0.11 -0.75 4.13 3.57 1sutA8 VAL 21 HB -0.11 0.00 0.08 -0.04 2.12 2.05 1sutA8 VAL 21 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.84 1sutA8 VAL 21 HG23 -0.13 -0.00 0.10 -0.04 0.95 0.88 1sutA8 TYR 22 H 0.04 0.52 -0.16 -0.55 8.29 8.14 1sutA8 TYR 22 HA 0.00 0.08 -0.19 -0.75 4.56 3.69 1sutA8 TYR 22 HB2 0.00 0.14 0.12 -0.04 3.06 3.28 1sutA8 TYR 22 HB3 0.00 -0.13 0.09 -0.04 2.98 2.91 1sutA8 TYR 22 HD2 0.00 0.11 0.01 -0.04 7.15 7.23 1sutA8 TYR 22 HE2 0.00 -0.03 0.00 -0.04 6.85 6.78