============================================================================= 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 10 0.840 4.649 -20.083 -8.090 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA9 GLY 1 HA2 0.00 -0.04 0.11 -0.51 4.01 3.57 8tfvA9 GLY 1 HA3 0.00 -0.02 0.20 -0.51 4.01 3.69 8tfvA9 SER 2 H 0.00 0.17 -0.02 -0.55 8.46 8.06 8tfvA9 SER 2 HA 0.00 0.17 0.78 -0.75 4.49 4.69 8tfvA9 SER 2 HB2 0.00 -0.04 0.19 -0.04 3.95 4.07 8tfvA9 SER 2 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 8tfvA9 LYS 3 H 0.00 0.36 -0.21 -0.55 8.42 8.02 8tfvA9 LYS 3 HA 0.00 0.13 0.65 -0.75 4.32 4.34 8tfvA9 LYS 3 HB2 0.00 0.01 -0.26 -0.04 1.87 1.58 8tfvA9 LYS 3 HB3 0.00 0.04 -0.14 -0.04 1.79 1.65 8tfvA9 LYS 3 HG2 0.00 0.10 0.11 -0.04 1.46 1.63 8tfvA9 LYS 3 HG3 0.00 -0.02 0.15 -0.04 1.46 1.55 8tfvA9 LYS 3 HD2 0.00 0.03 0.00 -0.04 1.69 1.69 8tfvA9 LYS 3 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 8tfvA9 LYS 3 HE2 0.00 0.01 0.01 -0.04 2.99 2.98 8tfvA9 LYS 3 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 8tfvA9 LYS 4 H 0.00 0.10 0.12 -0.55 8.42 8.08 8tfvA9 LYS 4 HA 0.00 0.13 0.48 -0.75 4.32 4.18 8tfvA9 LYS 4 HB2 0.00 -0.01 0.11 -0.04 1.87 1.94 8tfvA9 LYS 4 HB3 0.00 -0.03 0.14 -0.04 1.79 1.86 8tfvA9 LYS 4 HG2 0.00 0.01 -0.21 -0.04 1.46 1.22 8tfvA9 LYS 4 HG3 0.00 0.04 0.01 -0.04 1.46 1.46 8tfvA9 LYS 4 HD2 0.00 0.01 -0.03 -0.04 1.69 1.62 8tfvA9 LYS 4 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 8tfvA9 LYS 4 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 8tfvA9 LYS 4 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 8tfvA9 PRO 5 HA 0.00 0.09 0.16 -0.51 4.44 4.18 8tfvA9 PRO 5 HB2 0.00 -0.01 0.16 -0.04 2.28 2.40 8tfvA9 PRO 5 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 8tfvA9 PRO 5 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 8tfvA9 PRO 5 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 8tfvA9 PRO 5 HD2 0.00 0.03 0.16 -0.04 3.68 3.83 8tfvA9 PRO 5 HD3 0.00 0.23 0.26 -0.04 3.65 4.10 8tfvA9 VAL 6 H 0.00 0.54 0.43 -0.55 8.24 8.67 8tfvA9 VAL 6 HA 0.01 0.11 0.78 -0.75 4.13 4.27 8tfvA9 VAL 6 HB 0.00 -0.00 0.21 -0.04 2.12 2.29 8tfvA9 VAL 6 HG13 0.01 0.04 0.00 -0.04 0.97 0.98 8tfvA9 VAL 6 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 8tfvA9 PRO 7 HA 0.01 0.13 0.52 -0.51 4.44 4.60 8tfvA9 PRO 7 HB2 0.02 -0.08 -0.08 -0.04 2.28 2.11 8tfvA9 PRO 7 HB3 0.02 0.03 0.11 -0.04 2.02 2.13 8tfvA9 PRO 7 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 8tfvA9 PRO 7 HG3 0.01 0.08 -0.01 -0.04 2.03 2.07 8tfvA9 PRO 7 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 8tfvA9 PRO 7 HD3 0.01 0.49 0.10 -0.04 3.65 4.21 8tfvA9 ILE 8 H 0.03 0.05 0.08 -0.55 8.25 7.86 8tfvA9 ILE 8 HA 0.03 0.21 0.59 -0.75 4.18 4.25 8tfvA9 ILE 8 HB 0.07 -0.17 0.20 -0.04 1.89 1.95 8tfvA9 ILE 8 HG12 0.03 -0.01 -0.09 -0.04 1.49 1.38 8tfvA9 ILE 8 HG13 0.04 0.02 0.02 -0.04 1.21 1.25 8tfvA9 ILE 8 HG23 0.11 0.02 -0.12 -0.04 0.93 0.90 8tfvA9 ILE 8 HD13 0.02 0.03 0.00 -0.04 0.88 0.88 8tfvA9 ILE 9 H 0.02 0.35 0.15 -0.55 8.25 8.22 8tfvA9 ILE 9 HA 0.06 0.03 0.68 -0.75 4.18 4.19 8tfvA9 ILE 9 HB 0.01 0.04 0.18 -0.04 1.89 2.07 8tfvA9 ILE 9 HG12 0.02 -0.03 -0.12 -0.04 1.49 1.33 8tfvA9 ILE 9 HG13 0.01 0.03 -0.03 -0.04 1.21 1.17 8tfvA9 ILE 9 HG23 0.00 -0.01 -0.14 -0.04 0.93 0.74 8tfvA9 ILE 9 HD13 0.03 0.04 -0.18 -0.04 0.88 0.72 8tfvA9 TYR 10 H 0.13 0.69 0.44 -0.55 8.29 9.01 8tfvA9 TYR 10 HA 0.00 0.12 0.77 -0.75 4.56 4.70 8tfvA9 TYR 10 HB2 0.00 0.03 -0.10 -0.04 3.06 2.95 8tfvA9 TYR 10 HB3 0.00 -0.01 0.00 -0.04 2.98 2.93 8tfvA9 TYR 10 HD2 0.00 -0.03 -0.21 -0.04 7.15 6.86 8tfvA9 TYR 10 HE2 0.00 -0.02 -0.08 -0.04 6.85 6.71 8tfvA9 CYS 11 H -0.11 0.22 0.01 -0.55 8.50 8.08 8tfvA9 CYS 11 HA 0.06 0.07 0.88 -0.75 4.58 4.83 8tfvA9 CYS 11 HB2 -0.04 0.02 0.09 -0.04 2.97 3.00 8tfvA9 CYS 11 HB3 0.00 -0.02 -0.09 -0.04 2.97 2.83 8tfvA9 ASN 12 H 0.06 0.76 0.26 -0.55 8.53 9.06 8tfvA9 ASN 12 HA 0.05 0.14 0.76 -0.75 4.76 4.95 8tfvA9 ASN 12 HB2 0.11 0.07 0.06 -0.04 2.88 3.07 8tfvA9 ASN 12 HB3 0.05 0.08 0.29 -0.04 2.79 3.17 8tfvA9 ASN 12 HD21 0.07 0.06 0.06 -0.04 7.03 7.18 8tfvA9 ASN 12 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 8tfvA9 ARG 13 H -0.00 0.36 -0.60 -0.55 8.46 7.67 8tfvA9 ARG 13 HA 0.00 0.03 0.27 -0.75 4.34 3.90 8tfvA9 ARG 13 HB2 -0.01 0.02 0.02 -0.04 1.90 1.89 8tfvA9 ARG 13 HB3 -0.01 0.07 -0.03 -0.04 1.80 1.79 8tfvA9 ARG 13 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.49 8tfvA9 ARG 13 HG3 -0.02 0.05 -0.01 -0.04 1.67 1.65 8tfvA9 ARG 13 HD2 -0.00 0.04 -0.00 -0.04 3.22 3.21 8tfvA9 ARG 13 HD3 -0.00 -0.05 -0.06 -0.04 3.22 3.07 8tfvA9 ARG 14 H 0.01 0.04 -0.58 -0.55 8.46 7.38 8tfvA9 ARG 14 HA 0.00 0.07 0.36 -0.75 4.34 4.01 8tfvA9 ARG 14 HB2 0.02 -0.01 0.02 -0.04 1.90 1.89 8tfvA9 ARG 14 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 8tfvA9 ARG 14 HG2 0.00 0.03 0.03 -0.04 1.67 1.69 8tfvA9 ARG 14 HG3 0.01 -0.08 0.02 -0.04 1.67 1.58 8tfvA9 ARG 14 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 8tfvA9 ARG 14 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 8tfvA9 THR 15 H 0.02 0.51 -0.14 -0.55 8.28 8.12 8tfvA9 THR 15 HA 0.01 0.20 0.79 -0.75 4.39 4.64 8tfvA9 THR 15 HB 0.01 0.01 0.11 -0.04 4.32 4.41 8tfvA9 THR 15 HG23 0.01 -0.01 -0.09 -0.04 1.22 1.09 8tfvA9 GLY 16 H 0.01 0.37 -0.72 -0.55 8.43 7.54 8tfvA9 GLY 16 HA2 0.01 -0.13 0.22 -0.51 4.01 3.60 8tfvA9 GLY 16 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 8tfvA9 LYS 17 H 0.02 0.30 -0.47 -0.55 8.42 7.71 8tfvA9 LYS 17 HA 0.02 0.16 0.88 -0.75 4.32 4.62 8tfvA9 LYS 17 HB2 0.02 0.21 -0.14 -0.04 1.87 1.92 8tfvA9 LYS 17 HB3 0.03 -0.10 0.04 -0.04 1.79 1.71 8tfvA9 LYS 17 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.35 8tfvA9 LYS 17 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 8tfvA9 LYS 17 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 8tfvA9 LYS 17 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 8tfvA9 LYS 17 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 8tfvA9 LYS 17 HE3 0.01 -0.04 0.11 -0.04 2.99 3.03 8tfvA9 CYS 18 H 0.02 0.27 0.12 -0.55 8.50 8.37 8tfvA9 CYS 18 HA 0.06 0.19 0.96 -0.75 4.58 5.03 8tfvA9 CYS 18 HB2 0.02 -0.08 -0.16 -0.04 2.97 2.71 8tfvA9 CYS 18 HB3 0.02 0.05 -0.09 -0.04 2.97 2.92 8tfvA9 GLN 19 H 0.07 0.38 0.12 -0.55 8.47 8.50 8tfvA9 GLN 19 HA 0.03 0.05 0.37 -0.75 4.36 4.06 8tfvA9 GLN 19 HB2 0.03 0.10 -0.30 -0.04 2.15 1.94 8tfvA9 GLN 19 HB3 0.03 0.08 -0.07 -0.04 2.02 2.02 8tfvA9 GLN 19 HG2 0.00 0.03 0.06 -0.04 2.40 2.45 8tfvA9 GLN 19 HG3 0.01 -0.19 0.20 -0.04 2.39 2.36 8tfvA9 GLN 19 HE21 0.02 0.45 0.38 -0.04 6.97 7.78 8tfvA9 GLN 19 HE22 0.01 -0.05 0.09 -0.04 7.69 7.70 8tfvA9 ARG 20 H 0.03 0.19 0.17 -0.55 8.46 8.29 8tfvA9 ARG 20 HA 0.07 0.12 1.04 -0.75 4.34 4.81 8tfvA9 ARG 20 HB2 0.02 0.04 0.06 -0.04 1.90 1.97 8tfvA9 ARG 20 HB3 0.03 -0.03 -0.08 -0.04 1.80 1.68 8tfvA9 ARG 20 HG2 0.03 -0.00 -0.26 -0.04 1.67 1.39 8tfvA9 ARG 20 HG3 0.03 -0.06 -0.36 -0.04 1.67 1.24 8tfvA9 ARG 20 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.13 8tfvA9 ARG 20 HD3 0.01 0.04 -0.04 -0.04 3.22 3.19 8tfvA9 MET 21 H 0.07 0.50 0.13 -0.55 8.47 8.62 8tfvA9 MET 21 HA 0.00 0.21 0.62 -0.75 4.52 4.59 8tfvA9 MET 21 HB2 0.10 0.02 -0.08 -0.04 2.15 2.15 8tfvA9 MET 21 HB3 0.13 0.02 0.12 -0.04 2.03 2.26 8tfvA9 MET 21 HG2 0.02 -0.02 0.07 -0.04 2.63 2.66 8tfvA9 MET 21 HG3 -0.05 0.03 0.05 -0.04 2.56 2.54 8tfvA9 MET 21 HE3 0.07 -0.01 0.02 -0.04 2.10 2.14