============================================================================= 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 -15.720 -1.592 12.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA2 GLY 1 HA2 0.00 -0.06 0.13 -0.51 4.01 3.58 8tfvA2 GLY 1 HA3 0.00 -0.04 0.10 -0.51 4.01 3.56 8tfvA2 SER 2 H 0.00 0.05 0.07 -0.55 8.46 8.03 8tfvA2 SER 2 HA 0.00 0.20 0.80 -0.75 4.49 4.73 8tfvA2 SER 2 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 8tfvA2 SER 2 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 8tfvA2 LYS 3 H 0.00 0.11 0.20 -0.55 8.42 8.18 8tfvA2 LYS 3 HA 0.00 0.19 0.61 -0.75 4.32 4.37 8tfvA2 LYS 3 HB2 0.00 -0.03 -0.04 -0.04 1.87 1.76 8tfvA2 LYS 3 HB3 0.00 -0.04 0.00 -0.04 1.79 1.71 8tfvA2 LYS 3 HG2 0.00 0.08 0.06 -0.04 1.46 1.57 8tfvA2 LYS 3 HG3 0.00 0.00 -0.37 -0.04 1.46 1.05 8tfvA2 LYS 3 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.57 8tfvA2 LYS 3 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 8tfvA2 LYS 3 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 8tfvA2 LYS 3 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 8tfvA2 LYS 4 H 0.00 0.16 -0.00 -0.55 8.42 8.03 8tfvA2 LYS 4 HA 0.00 0.21 0.82 -0.75 4.32 4.60 8tfvA2 LYS 4 HB2 0.00 -0.04 0.01 -0.04 1.87 1.80 8tfvA2 LYS 4 HB3 0.00 -0.00 0.13 -0.04 1.79 1.88 8tfvA2 LYS 4 HG2 0.00 0.05 -0.09 -0.04 1.46 1.38 8tfvA2 LYS 4 HG3 0.00 -0.02 -0.04 -0.04 1.46 1.36 8tfvA2 LYS 4 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 8tfvA2 LYS 4 HD3 0.00 0.08 0.04 -0.04 1.68 1.76 8tfvA2 LYS 4 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 8tfvA2 LYS 4 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 8tfvA2 PRO 5 HA 0.00 0.07 0.49 -0.51 4.44 4.49 8tfvA2 PRO 5 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 8tfvA2 PRO 5 HB3 0.00 -0.01 0.02 -0.04 2.02 1.99 8tfvA2 PRO 5 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 8tfvA2 PRO 5 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 8tfvA2 PRO 5 HD2 0.00 0.12 0.13 -0.04 3.68 3.89 8tfvA2 PRO 5 HD3 0.00 0.11 -0.32 -0.04 3.65 3.40 8tfvA2 VAL 6 H 0.01 0.18 0.27 -0.55 8.24 8.14 8tfvA2 VAL 6 HA 0.01 0.16 0.85 -0.75 4.13 4.40 8tfvA2 VAL 6 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 8tfvA2 VAL 6 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 8tfvA2 VAL 6 HG23 0.01 0.04 -0.20 -0.04 0.95 0.75 8tfvA2 PRO 7 HA 0.01 0.12 0.65 -0.51 4.44 4.71 8tfvA2 PRO 7 HB2 0.01 0.15 0.01 -0.04 2.28 2.41 8tfvA2 PRO 7 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 8tfvA2 PRO 7 HG2 0.02 -0.02 -0.16 -0.04 2.03 1.82 8tfvA2 PRO 7 HG3 0.01 0.04 -0.03 -0.04 2.03 2.00 8tfvA2 PRO 7 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 8tfvA2 PRO 7 HD3 0.01 0.17 0.07 -0.04 3.65 3.85 8tfvA2 ILE 8 H 0.02 0.69 0.10 -0.55 8.25 8.51 8tfvA2 ILE 8 HA 0.04 0.12 0.69 -0.75 4.18 4.28 8tfvA2 ILE 8 HB 0.02 0.03 0.19 -0.04 1.89 2.09 8tfvA2 ILE 8 HG12 0.02 -0.00 -0.18 -0.04 1.49 1.29 8tfvA2 ILE 8 HG13 0.02 -0.03 0.01 -0.04 1.21 1.17 8tfvA2 ILE 8 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 8tfvA2 ILE 8 HD13 0.04 0.01 0.02 -0.04 0.88 0.90 8tfvA2 ILE 9 H 0.04 0.19 0.17 -0.55 8.25 8.11 8tfvA2 ILE 9 HA 0.07 0.15 0.94 -0.75 4.18 4.58 8tfvA2 ILE 9 HB 0.03 0.01 0.16 -0.04 1.89 2.05 8tfvA2 ILE 9 HG12 0.03 -0.01 -0.13 -0.04 1.49 1.33 8tfvA2 ILE 9 HG13 0.02 0.02 -0.04 -0.04 1.21 1.17 8tfvA2 ILE 9 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 8tfvA2 ILE 9 HD13 0.03 0.05 -0.18 -0.04 0.88 0.74 8tfvA2 TYR 10 H 0.13 0.79 0.35 -0.55 8.29 9.01 8tfvA2 TYR 10 HA 0.00 0.15 0.81 -0.75 4.56 4.77 8tfvA2 TYR 10 HB2 0.00 0.02 -0.12 -0.04 3.06 2.93 8tfvA2 TYR 10 HB3 0.00 -0.03 0.13 -0.04 2.98 3.04 8tfvA2 TYR 10 HD2 0.00 0.03 -0.08 -0.04 7.15 7.06 8tfvA2 TYR 10 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 8tfvA2 CYS 11 H -0.13 0.22 0.02 -0.55 8.50 8.06 8tfvA2 CYS 11 HA -0.02 0.17 1.00 -0.75 4.58 4.97 8tfvA2 CYS 11 HB2 -0.06 -0.01 0.11 -0.04 2.97 2.97 8tfvA2 CYS 11 HB3 -0.03 0.01 -0.11 -0.04 2.97 2.80 8tfvA2 ASN 12 H -0.03 0.87 0.18 -0.55 8.53 9.01 8tfvA2 ASN 12 HA -0.10 0.16 0.80 -0.75 4.76 4.87 8tfvA2 ASN 12 HB2 -0.01 0.08 0.05 -0.04 2.88 2.96 8tfvA2 ASN 12 HB3 -0.00 0.04 0.22 -0.04 2.79 3.00 8tfvA2 ASN 12 HD21 0.00 0.06 0.06 -0.04 7.03 7.12 8tfvA2 ASN 12 HD22 -0.00 0.07 0.01 -0.04 7.74 7.77 8tfvA2 ARG 13 H -0.06 0.44 -0.41 -0.55 8.46 7.89 8tfvA2 ARG 13 HA -0.02 0.03 0.25 -0.75 4.34 3.85 8tfvA2 ARG 13 HB2 -0.03 -0.00 0.03 -0.04 1.90 1.85 8tfvA2 ARG 13 HB3 -0.02 0.06 0.00 -0.04 1.80 1.80 8tfvA2 ARG 13 HG2 -0.05 0.10 -0.00 -0.04 1.67 1.68 8tfvA2 ARG 13 HG3 -0.03 0.04 0.00 -0.04 1.67 1.65 8tfvA2 ARG 13 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.18 8tfvA2 ARG 13 HD3 -0.03 -0.10 -0.14 -0.04 3.22 2.91 8tfvA2 ARG 14 H -0.03 0.02 -0.58 -0.55 8.46 7.32 8tfvA2 ARG 14 HA -0.01 0.06 0.36 -0.75 4.34 3.99 8tfvA2 ARG 14 HB2 -0.02 -0.04 0.03 -0.04 1.90 1.83 8tfvA2 ARG 14 HB3 -0.01 0.05 -0.01 -0.04 1.80 1.79 8tfvA2 ARG 14 HG2 -0.01 0.04 0.03 -0.04 1.67 1.68 8tfvA2 ARG 14 HG3 -0.03 -0.07 0.02 -0.04 1.67 1.56 8tfvA2 ARG 14 HD2 -0.01 0.02 0.00 -0.04 3.22 3.20 8tfvA2 ARG 14 HD3 -0.01 0.01 0.01 -0.04 3.22 3.18 8tfvA2 THR 15 H -0.01 0.40 -0.11 -0.55 8.28 8.01 8tfvA2 THR 15 HA -0.00 0.19 0.82 -0.75 4.39 4.64 8tfvA2 THR 15 HB 0.00 0.00 0.14 -0.04 4.32 4.43 8tfvA2 THR 15 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 8tfvA2 GLY 16 H -0.01 0.45 -0.78 -0.55 8.43 7.55 8tfvA2 GLY 16 HA2 -0.01 -0.14 0.15 -0.51 4.01 3.50 8tfvA2 GLY 16 HA3 -0.00 0.00 0.29 -0.51 4.01 3.79 8tfvA2 LYS 17 H -0.00 0.17 -0.42 -0.55 8.42 7.62 8tfvA2 LYS 17 HA 0.01 0.13 0.90 -0.75 4.32 4.61 8tfvA2 LYS 17 HB2 0.01 0.30 -0.04 -0.04 1.87 2.09 8tfvA2 LYS 17 HB3 0.02 -0.11 0.07 -0.04 1.79 1.72 8tfvA2 LYS 17 HG2 0.02 0.02 -0.09 -0.04 1.46 1.37 8tfvA2 LYS 17 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 8tfvA2 LYS 17 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 8tfvA2 LYS 17 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 8tfvA2 LYS 17 HE2 0.01 0.11 0.01 -0.04 2.99 3.08 8tfvA2 LYS 17 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 8tfvA2 CYS 18 H 0.01 0.24 0.15 -0.55 8.50 8.36 8tfvA2 CYS 18 HA 0.03 0.34 1.02 -0.75 4.58 5.21 8tfvA2 CYS 18 HB2 -0.00 -0.10 -0.12 -0.04 2.97 2.71 8tfvA2 CYS 18 HB3 0.01 0.04 -0.06 -0.04 2.97 2.92 8tfvA2 GLN 19 H 0.06 0.36 0.19 -0.55 8.47 8.54 8tfvA2 GLN 19 HA 0.03 0.08 0.43 -0.75 4.36 4.15 8tfvA2 GLN 19 HB2 0.04 0.07 -0.34 -0.04 2.15 1.89 8tfvA2 GLN 19 HB3 0.06 -0.00 -0.15 -0.04 2.02 1.88 8tfvA2 GLN 19 HG2 0.02 0.01 0.00 -0.04 2.40 2.39 8tfvA2 GLN 19 HG3 0.02 -0.11 0.16 -0.04 2.39 2.42 8tfvA2 GLN 19 HE21 0.02 0.46 0.39 -0.04 6.97 7.81 8tfvA2 GLN 19 HE22 0.01 -0.05 0.10 -0.04 7.69 7.71 8tfvA2 ARG 20 H 0.03 0.28 0.17 -0.55 8.46 8.38 8tfvA2 ARG 20 HA 0.05 0.23 1.08 -0.75 4.34 4.94 8tfvA2 ARG 20 HB2 0.02 0.05 -0.14 -0.04 1.90 1.79 8tfvA2 ARG 20 HB3 0.03 -0.00 -0.13 -0.04 1.80 1.65 8tfvA2 ARG 20 HG2 0.01 -0.02 0.19 -0.04 1.67 1.81 8tfvA2 ARG 20 HG3 0.01 0.04 -0.01 -0.04 1.67 1.67 8tfvA2 ARG 20 HD2 0.02 -0.12 -0.06 -0.04 3.22 3.02 8tfvA2 ARG 20 HD3 0.01 0.04 0.00 -0.04 3.22 3.23 8tfvA2 MET 21 H 0.03 0.84 0.22 -0.55 8.47 9.02 8tfvA2 MET 21 HA -0.02 0.23 0.67 -0.75 4.52 4.65 8tfvA2 MET 21 HB2 -0.07 0.03 0.08 -0.04 2.15 2.15 8tfvA2 MET 21 HB3 -0.08 0.02 0.05 -0.04 2.03 1.98 8tfvA2 MET 21 HG2 -0.01 0.01 -0.21 -0.04 2.63 2.38 8tfvA2 MET 21 HG3 -0.20 0.02 -0.09 -0.04 2.56 2.25 8tfvA2 MET 21 HE3 -0.06 0.00 -0.04 -0.04 2.10 1.96