============================================================================= 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 -8.144 -20.755 -5.681 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA17 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 8tfvA17 GLY 1 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 8tfvA17 SER 2 H 0.00 0.08 0.09 -0.55 8.46 8.08 8tfvA17 SER 2 HA 0.00 0.20 0.92 -0.75 4.49 4.85 8tfvA17 SER 2 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 8tfvA17 SER 2 HB3 0.00 -0.09 0.15 -0.04 3.93 3.95 8tfvA17 LYS 3 H 0.00 0.16 0.22 -0.55 8.42 8.25 8tfvA17 LYS 3 HA 0.00 0.19 0.66 -0.75 4.32 4.41 8tfvA17 LYS 3 HB2 0.00 -0.02 -0.11 -0.04 1.87 1.69 8tfvA17 LYS 3 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 8tfvA17 LYS 3 HG2 0.00 0.18 -0.17 -0.04 1.46 1.43 8tfvA17 LYS 3 HG3 0.00 -0.19 -0.64 -0.04 1.46 0.59 8tfvA17 LYS 3 HD2 0.00 -0.02 -0.08 -0.04 1.69 1.55 8tfvA17 LYS 3 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 8tfvA17 LYS 3 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 8tfvA17 LYS 3 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 8tfvA17 LYS 4 H 0.00 0.19 0.05 -0.55 8.42 8.11 8tfvA17 LYS 4 HA 0.00 0.19 0.89 -0.75 4.32 4.65 8tfvA17 LYS 4 HB2 0.00 -0.02 0.03 -0.04 1.87 1.84 8tfvA17 LYS 4 HB3 0.00 -0.03 0.21 -0.04 1.79 1.93 8tfvA17 LYS 4 HG2 0.00 0.15 -0.08 -0.04 1.46 1.49 8tfvA17 LYS 4 HG3 0.00 -0.03 0.03 -0.04 1.46 1.41 8tfvA17 LYS 4 HD2 0.00 -0.03 0.00 -0.04 1.69 1.62 8tfvA17 LYS 4 HD3 0.00 -0.05 0.03 -0.04 1.68 1.62 8tfvA17 LYS 4 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 8tfvA17 LYS 4 HE3 0.00 -0.07 0.00 -0.04 2.99 2.89 8tfvA17 PRO 5 HA 0.00 0.03 0.09 -0.51 4.44 4.05 8tfvA17 PRO 5 HB2 0.00 0.04 -0.01 -0.04 2.28 2.27 8tfvA17 PRO 5 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 8tfvA17 PRO 5 HG2 0.00 0.03 -0.07 -0.04 2.03 1.96 8tfvA17 PRO 5 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 8tfvA17 PRO 5 HD2 0.00 0.08 0.17 -0.04 3.68 3.90 8tfvA17 PRO 5 HD3 0.00 0.27 0.09 -0.04 3.65 3.98 8tfvA17 VAL 6 H 0.01 0.11 0.11 -0.55 8.24 7.92 8tfvA17 VAL 6 HA 0.01 0.22 0.94 -0.75 4.13 4.55 8tfvA17 VAL 6 HB 0.01 -0.07 0.18 -0.04 2.12 2.19 8tfvA17 VAL 6 HG13 0.01 0.06 0.03 -0.04 0.97 1.03 8tfvA17 VAL 6 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 8tfvA17 PRO 7 HA 0.02 0.05 0.61 -0.51 4.44 4.61 8tfvA17 PRO 7 HB2 0.02 -0.03 -0.14 -0.04 2.28 2.09 8tfvA17 PRO 7 HB3 0.02 0.07 0.06 -0.04 2.02 2.12 8tfvA17 PRO 7 HG2 0.01 0.02 -0.00 -0.04 2.03 2.02 8tfvA17 PRO 7 HG3 0.01 0.02 -0.03 -0.04 2.03 1.99 8tfvA17 PRO 7 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 8tfvA17 PRO 7 HD3 0.01 0.29 -0.07 -0.04 3.65 3.83 8tfvA17 ILE 8 H 0.03 0.26 0.09 -0.55 8.25 8.08 8tfvA17 ILE 8 HA 0.03 0.10 0.49 -0.75 4.18 4.05 8tfvA17 ILE 8 HB 0.07 -0.26 0.21 -0.04 1.89 1.86 8tfvA17 ILE 8 HG12 0.03 0.01 -0.01 -0.04 1.49 1.47 8tfvA17 ILE 8 HG13 0.04 -0.03 0.05 -0.04 1.21 1.23 8tfvA17 ILE 8 HG23 0.12 0.01 -0.12 -0.04 0.93 0.90 8tfvA17 ILE 8 HD13 0.02 0.02 0.01 -0.04 0.88 0.89 8tfvA17 ILE 9 H 0.02 0.27 0.27 -0.55 8.25 8.27 8tfvA17 ILE 9 HA 0.06 0.13 0.72 -0.75 4.18 4.33 8tfvA17 ILE 9 HB 0.01 0.03 0.21 -0.04 1.89 2.10 8tfvA17 ILE 9 HG12 0.02 0.02 -0.03 -0.04 1.49 1.47 8tfvA17 ILE 9 HG13 0.01 0.00 0.02 -0.04 1.21 1.20 8tfvA17 ILE 9 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 8tfvA17 ILE 9 HD13 0.03 0.04 -0.05 -0.04 0.88 0.86 8tfvA17 TYR 10 H 0.13 0.75 0.28 -0.55 8.29 8.90 8tfvA17 TYR 10 HA 0.00 0.15 0.80 -0.75 4.56 4.76 8tfvA17 TYR 10 HB2 0.00 0.09 -0.20 -0.04 3.06 2.90 8tfvA17 TYR 10 HB3 0.00 -0.09 0.03 -0.04 2.98 2.89 8tfvA17 TYR 10 HD2 0.00 -0.02 -0.15 -0.04 7.15 6.93 8tfvA17 TYR 10 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.73 8tfvA17 CYS 11 H -0.09 0.24 0.00 -0.55 8.50 8.11 8tfvA17 CYS 11 HA 0.05 0.10 1.00 -0.75 4.58 4.98 8tfvA17 CYS 11 HB2 -0.03 0.00 0.06 -0.04 2.97 2.97 8tfvA17 CYS 11 HB3 0.00 -0.01 -0.11 -0.04 2.97 2.81 8tfvA17 ASN 12 H 0.05 0.76 0.13 -0.55 8.53 8.92 8tfvA17 ASN 12 HA 0.00 0.17 0.81 -0.75 4.76 4.99 8tfvA17 ASN 12 HB2 0.09 0.07 0.06 -0.04 2.88 3.06 8tfvA17 ASN 12 HB3 0.04 0.02 0.24 -0.04 2.79 3.06 8tfvA17 ASN 12 HD21 0.03 0.04 0.05 -0.04 7.03 7.11 8tfvA17 ASN 12 HD22 0.03 0.05 0.00 -0.04 7.74 7.78 8tfvA17 ARG 13 H -0.01 0.38 -0.47 -0.55 8.46 7.81 8tfvA17 ARG 13 HA 0.00 0.04 0.25 -0.75 4.34 3.88 8tfvA17 ARG 13 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 8tfvA17 ARG 13 HB3 -0.01 0.08 -0.07 -0.04 1.80 1.76 8tfvA17 ARG 13 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.65 8tfvA17 ARG 13 HG3 -0.01 0.03 0.00 -0.04 1.67 1.65 8tfvA17 ARG 13 HD2 -0.01 -0.13 -0.15 -0.04 3.22 2.89 8tfvA17 ARG 13 HD3 -0.02 0.08 -0.04 -0.04 3.22 3.20 8tfvA17 ARG 14 H -0.00 0.03 -0.58 -0.55 8.46 7.35 8tfvA17 ARG 14 HA 0.00 0.04 0.32 -0.75 4.34 3.95 8tfvA17 ARG 14 HB2 0.01 -0.02 0.02 -0.04 1.90 1.88 8tfvA17 ARG 14 HB3 0.01 0.04 0.00 -0.04 1.80 1.80 8tfvA17 ARG 14 HG2 -0.00 0.03 0.03 -0.04 1.67 1.68 8tfvA17 ARG 14 HG3 -0.00 -0.10 -0.01 -0.04 1.67 1.52 8tfvA17 ARG 14 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 8tfvA17 ARG 14 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 8tfvA17 THR 15 H 0.01 0.45 -0.15 -0.55 8.28 8.04 8tfvA17 THR 15 HA 0.01 0.19 0.80 -0.75 4.39 4.63 8tfvA17 THR 15 HB 0.01 0.01 0.13 -0.04 4.32 4.43 8tfvA17 THR 15 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 8tfvA17 GLY 16 H 0.01 0.54 -0.55 -0.55 8.43 7.89 8tfvA17 GLY 16 HA2 0.01 -0.11 0.18 -0.51 4.01 3.58 8tfvA17 GLY 16 HA3 0.01 0.00 0.31 -0.51 4.01 3.82 8tfvA17 LYS 17 H 0.02 0.22 -0.47 -0.55 8.42 7.64 8tfvA17 LYS 17 HA 0.02 0.14 0.89 -0.75 4.32 4.61 8tfvA17 LYS 17 HB2 0.02 0.33 -0.10 -0.04 1.87 2.07 8tfvA17 LYS 17 HB3 0.03 -0.11 0.06 -0.04 1.79 1.73 8tfvA17 LYS 17 HG2 0.02 0.00 -0.08 -0.04 1.46 1.36 8tfvA17 LYS 17 HG3 0.01 0.03 0.10 -0.04 1.46 1.57 8tfvA17 LYS 17 HD2 0.01 0.05 0.01 -0.04 1.69 1.71 8tfvA17 LYS 17 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 8tfvA17 LYS 17 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 8tfvA17 LYS 17 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 8tfvA17 CYS 18 H 0.03 0.25 0.13 -0.55 8.50 8.36 8tfvA17 CYS 18 HA 0.08 0.24 1.09 -0.75 4.58 5.24 8tfvA17 CYS 18 HB2 0.03 -0.13 -0.09 -0.04 2.97 2.73 8tfvA17 CYS 18 HB3 0.03 0.04 -0.03 -0.04 2.97 2.97 8tfvA17 GLN 19 H 0.11 0.62 0.27 -0.55 8.47 8.93 8tfvA17 GLN 19 HA 0.03 0.13 0.63 -0.75 4.36 4.39 8tfvA17 GLN 19 HB2 0.03 0.02 -0.02 -0.04 2.15 2.14 8tfvA17 GLN 19 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 8tfvA17 GLN 19 HG2 0.02 0.07 -0.33 -0.04 2.40 2.12 8tfvA17 GLN 19 HG3 -0.01 -0.01 -0.04 -0.04 2.39 2.28 8tfvA17 GLN 19 HE21 0.01 0.35 0.25 -0.04 6.97 7.54 8tfvA17 GLN 19 HE22 0.01 -0.06 0.09 -0.04 7.69 7.69 8tfvA17 ARG 20 H 0.02 0.22 0.17 -0.55 8.46 8.32 8tfvA17 ARG 20 HA 0.05 0.16 0.99 -0.75 4.34 4.79 8tfvA17 ARG 20 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 8tfvA17 ARG 20 HB3 0.02 0.09 -0.08 -0.04 1.80 1.79 8tfvA17 ARG 20 HG2 0.02 -0.09 -0.22 -0.04 1.67 1.34 8tfvA17 ARG 20 HG3 0.01 0.03 -0.06 -0.04 1.67 1.61 8tfvA17 ARG 20 HD2 0.02 0.04 -0.12 -0.04 3.22 3.12 8tfvA17 ARG 20 HD3 0.03 0.03 -0.14 -0.04 3.22 3.10 8tfvA17 MET 21 H 0.06 0.59 0.07 -0.55 8.47 8.64 8tfvA17 MET 21 HA 0.00 0.18 0.55 -0.75 4.52 4.50 8tfvA17 MET 21 HB2 0.15 0.18 0.04 -0.04 2.15 2.48 8tfvA17 MET 21 HB3 0.05 -0.02 0.07 -0.04 2.03 2.08 8tfvA17 MET 21 HG2 -0.05 -0.05 -0.48 -0.04 2.63 2.00 8tfvA17 MET 21 HG3 -0.13 -0.01 -0.11 -0.04 2.56 2.27 8tfvA17 MET 21 HE3 -0.08 -0.01 0.02 -0.04 2.10 2.00