============================================================================= 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 -9.376 6.492 -2.879 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sutA9 PRO 1 HA -0.00 0.27 0.12 -0.51 4.44 4.32 1sutA9 PRO 1 HB2 -0.00 -0.28 -0.75 -0.04 2.28 1.20 1sutA9 PRO 1 HB3 -0.00 0.24 -0.50 -0.04 2.02 1.72 1sutA9 PRO 1 HG2 -0.00 -0.05 0.04 -0.04 2.03 1.98 1sutA9 PRO 1 HG3 -0.00 -0.16 -0.00 -0.04 2.03 1.83 1sutA9 PRO 1 HD2 -0.00 -0.05 0.06 -0.04 3.68 3.65 1sutA9 PRO 1 HD3 -0.00 0.06 0.09 -0.04 3.65 3.76 1sutA9 GLN 2 H -0.00 0.30 0.08 -0.55 8.47 8.30 1sutA9 GLN 2 HA -0.00 0.12 0.74 -0.75 4.36 4.46 1sutA9 GLN 2 HB2 -0.01 -0.00 0.25 -0.04 2.15 2.35 1sutA9 GLN 2 HB3 -0.01 -0.01 0.14 -0.04 2.02 2.10 1sutA9 GLN 2 HG2 -0.00 0.01 0.02 -0.04 2.40 2.39 1sutA9 GLN 2 HG3 -0.00 0.01 -0.04 -0.04 2.39 2.32 1sutA9 GLN 2 HE21 -0.01 0.02 0.00 -0.04 6.97 6.94 1sutA9 GLN 2 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1sutA9 ASN 3 H -0.00 0.33 -0.36 -0.55 8.53 7.95 1sutA9 ASN 3 HA -0.00 -0.02 0.31 -0.75 4.76 4.29 1sutA9 ASN 3 HB2 -0.00 0.10 0.18 -0.04 2.88 3.12 1sutA9 ASN 3 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.76 1sutA9 ASN 3 HD21 -0.00 0.05 -0.30 -0.04 7.03 6.74 1sutA9 ASN 3 HD22 -0.00 0.03 -0.07 -0.04 7.74 7.65 1sutA9 ALA 4 H -0.00 0.13 0.02 -0.55 8.40 8.00 1sutA9 ALA 4 HA -0.00 0.05 0.35 -0.75 4.34 3.99 1sutA9 ALA 4 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 1sutA9 LYS 5 H -0.00 0.10 -0.01 -0.55 8.42 7.96 1sutA9 LYS 5 HA -0.00 0.03 0.37 -0.75 4.32 3.97 1sutA9 LYS 5 HB2 0.00 -0.01 -0.11 -0.04 1.87 1.71 1sutA9 LYS 5 HB3 0.00 0.08 0.07 -0.04 1.79 1.91 1sutA9 LYS 5 HG2 0.00 0.03 0.01 -0.04 1.46 1.45 1sutA9 LYS 5 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.36 1sutA9 LYS 5 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1sutA9 LYS 5 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1sutA9 LYS 5 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1sutA9 LYS 5 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 1sutA9 LEU 6 H -0.00 0.43 0.07 -0.55 8.37 8.32 1sutA9 LEU 6 HA -0.00 0.12 0.72 -0.75 4.35 4.43 1sutA9 LEU 6 HB2 -0.00 0.20 0.14 -0.04 1.64 1.94 1sutA9 LEU 6 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.55 1sutA9 LEU 6 HG 0.00 -0.07 -0.23 -0.04 1.64 1.31 1sutA9 LEU 6 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 1sutA9 LEU 6 HD23 0.00 0.02 -0.11 -0.04 0.89 0.76 1sutA9 LYS 7 H -0.01 0.37 -0.17 -0.55 8.42 8.06 1sutA9 LYS 7 HA -0.01 0.13 0.73 -0.75 4.32 4.41 1sutA9 LYS 7 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.86 1sutA9 LYS 7 HB3 -0.01 0.01 0.09 -0.04 1.79 1.83 1sutA9 LYS 7 HG2 -0.01 0.01 0.03 -0.04 1.46 1.44 1sutA9 LYS 7 HG3 -0.01 -0.03 -0.28 -0.04 1.46 1.11 1sutA9 LYS 7 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.60 1sutA9 LYS 7 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1sutA9 LYS 7 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1sutA9 LYS 7 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1sutA9 ILE 8 H -0.01 0.50 -0.01 -0.55 8.25 8.19 1sutA9 ILE 8 HA -0.01 0.07 0.48 -0.75 4.18 3.96 1sutA9 ILE 8 HB -0.01 -0.02 0.20 -0.04 1.89 2.01 1sutA9 ILE 8 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.47 1sutA9 ILE 8 HG13 -0.01 0.01 -0.09 -0.04 1.21 1.08 1sutA9 ILE 8 HG23 -0.01 -0.02 0.03 -0.04 0.93 0.89 1sutA9 ILE 8 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1sutA9 LYS 9 H -0.00 0.38 0.18 -0.55 8.42 8.42 1sutA9 LYS 9 HA -0.00 -0.06 0.46 -0.75 4.32 3.96 1sutA9 LYS 9 HB2 -0.00 -0.01 0.24 -0.04 1.87 2.06 1sutA9 LYS 9 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 1sutA9 LYS 9 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1sutA9 LYS 9 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.29 1sutA9 LYS 9 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1sutA9 LYS 9 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1sutA9 LYS 9 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1sutA9 LYS 9 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1sutA9 ARG 10 H -0.00 0.34 0.21 -0.55 8.46 8.46 1sutA9 ARG 10 HA 0.00 -0.10 0.36 -0.75 4.34 3.85 1sutA9 ARG 10 HB2 0.00 0.05 -0.20 -0.04 1.90 1.71 1sutA9 ARG 10 HB3 0.00 0.02 0.10 -0.04 1.80 1.88 1sutA9 ARG 10 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 1sutA9 ARG 10 HG3 0.00 -0.07 -0.04 -0.04 1.67 1.52 1sutA9 ARG 10 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1sutA9 ARG 10 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 1sutA9 PRO 11 HA 0.00 -0.04 0.58 -0.51 4.44 4.46 1sutA9 PRO 11 HB2 0.01 0.15 0.14 -0.04 2.28 2.54 1sutA9 PRO 11 HB3 0.01 -0.05 0.14 -0.04 2.02 2.07 1sutA9 PRO 11 HG2 0.01 0.00 -0.05 -0.04 2.03 1.96 1sutA9 PRO 11 HG3 0.01 -0.03 -0.03 -0.04 2.03 1.94 1sutA9 PRO 11 HD2 0.01 0.11 -0.11 -0.04 3.68 3.65 1sutA9 PRO 11 HD3 0.01 -0.02 0.04 -0.04 3.65 3.63 1sutA9 VAL 12 H -0.00 -0.01 0.05 -0.55 8.24 7.73 1sutA9 VAL 12 HA -0.02 0.18 0.37 -0.75 4.13 3.91 1sutA9 VAL 12 HB -0.04 -0.05 0.14 -0.04 2.12 2.13 1sutA9 VAL 12 HG13 -0.05 -0.00 -0.04 -0.04 0.97 0.84 1sutA9 VAL 12 HG23 -0.02 -0.02 0.04 -0.04 0.95 0.91 1sutA9 LYS 13 H -0.01 0.67 0.42 -0.55 8.42 8.94 1sutA9 LYS 13 HA -0.01 0.01 0.50 -0.75 4.32 4.06 1sutA9 LYS 13 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.81 1sutA9 LYS 13 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.81 1sutA9 LYS 13 HG2 -0.02 0.01 0.04 -0.04 1.46 1.45 1sutA9 LYS 13 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.28 1sutA9 LYS 13 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1sutA9 LYS 13 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1sutA9 LYS 13 HE2 -0.07 0.02 -0.05 -0.04 2.99 2.84 1sutA9 LYS 13 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1sutA9 VAL 14 H -0.00 0.64 0.27 -0.55 8.24 8.60 1sutA9 VAL 14 HA 0.00 -0.05 0.43 -0.75 4.13 3.76 1sutA9 VAL 14 HB 0.00 0.01 0.17 -0.04 2.12 2.26 1sutA9 VAL 14 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.90 1sutA9 VAL 14 HG23 -0.00 -0.03 -0.07 -0.04 0.95 0.81 1sutA9 GLN 15 H 0.00 0.40 0.15 -0.55 8.47 8.47 1sutA9 GLN 15 HA 0.01 -0.06 0.31 -0.75 4.36 3.86 1sutA9 GLN 15 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 1sutA9 GLN 15 HB3 0.01 -0.05 0.14 -0.04 2.02 2.07 1sutA9 GLN 15 HG2 0.01 -0.06 -0.20 -0.04 2.40 2.10 1sutA9 GLN 15 HG3 0.01 -0.02 -0.05 -0.04 2.39 2.29 1sutA9 GLN 15 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1sutA9 GLN 15 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.60 1sutA9 PRO 16 HA 0.02 -0.03 0.59 -0.51 4.44 4.51 1sutA9 PRO 16 HB2 0.04 0.18 0.01 -0.04 2.28 2.46 1sutA9 PRO 16 HB3 0.05 -0.03 0.15 -0.04 2.02 2.15 1sutA9 PRO 16 HG2 0.02 -0.01 0.02 -0.04 2.03 2.02 1sutA9 PRO 16 HG3 0.02 0.00 0.04 -0.04 2.03 2.05 1sutA9 PRO 16 HD2 0.02 0.05 0.15 -0.04 3.68 3.85 1sutA9 PRO 16 HD3 0.01 0.05 -0.12 -0.04 3.65 3.56 1sutA9 ILE 17 H 0.08 0.00 0.13 -0.55 8.25 7.91 1sutA9 ILE 17 HA -0.02 0.34 0.04 -0.75 4.18 3.79 1sutA9 ILE 17 HB 0.06 0.06 0.21 -0.04 1.89 2.17 1sutA9 ILE 17 HG12 -0.01 -0.06 0.09 -0.04 1.49 1.46 1sutA9 ILE 17 HG13 0.04 -0.08 0.14 -0.04 1.21 1.26 1sutA9 ILE 17 HG23 -0.28 -0.02 -0.04 -0.04 0.93 0.54 1sutA9 ILE 17 HD13 0.08 0.00 0.06 -0.04 0.88 0.98 1sutA9 ALA 18 H -0.03 0.58 0.31 -0.55 8.40 8.72 1sutA9 ALA 18 HA -0.03 -0.08 0.33 -0.75 4.34 3.81 1sutA9 ALA 18 HB3 -0.02 0.03 0.25 -0.04 1.41 1.63 1sutA9 ARG 19 H 0.00 0.52 0.26 -0.55 8.46 8.69 1sutA9 ARG 19 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1sutA9 ARG 19 HB2 0.01 -0.06 -0.09 -0.04 1.90 1.71 1sutA9 ARG 19 HB3 0.02 0.09 0.12 -0.04 1.80 2.00 1sutA9 ARG 19 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 1sutA9 ARG 19 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 1sutA9 ARG 19 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1sutA9 ARG 19 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1sutA9 ARG 20 H 0.02 0.57 0.04 -0.55 8.46 8.54 1sutA9 ARG 20 HA 0.02 0.05 0.34 -0.75 4.34 4.00 1sutA9 ARG 20 HB2 0.02 0.10 0.09 -0.04 1.90 2.07 1sutA9 ARG 20 HB3 0.02 -0.07 0.11 -0.04 1.80 1.82 1sutA9 ARG 20 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1sutA9 ARG 20 HG3 0.01 0.00 -0.15 -0.04 1.67 1.50 1sutA9 ARG 20 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1sutA9 ARG 20 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1sutA9 VAL 21 H 0.03 0.15 0.07 -0.55 8.24 7.94 1sutA9 VAL 21 HA 0.04 0.05 0.09 -0.75 4.13 3.55 1sutA9 VAL 21 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 1sutA9 VAL 21 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 1sutA9 VAL 21 HG23 0.01 0.01 0.11 -0.04 0.95 1.03 1sutA9 TYR 22 H 0.13 0.44 0.08 -0.55 8.29 8.38 1sutA9 TYR 22 HA 0.00 0.05 0.36 -0.75 4.56 4.21 1sutA9 TYR 22 HB2 0.00 0.28 0.20 -0.04 3.06 3.50 1sutA9 TYR 22 HB3 0.00 -0.09 0.25 -0.04 2.98 3.10 1sutA9 TYR 22 HD2 0.00 -0.01 0.06 -0.04 7.15 7.16 1sutA9 TYR 22 HE2 0.00 -0.04 0.02 -0.04 6.85 6.79