============================================================================= 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 9.940 -11.864 -22.707 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA13 GLY 1 HA2 -0.00 -0.03 0.15 -0.51 4.01 3.62 8tfvA13 GLY 1 HA3 -0.00 -0.05 0.14 -0.51 4.01 3.59 8tfvA13 SER 2 H -0.00 0.08 -0.01 -0.55 8.46 7.98 8tfvA13 SER 2 HA -0.00 0.27 0.84 -0.75 4.49 4.84 8tfvA13 SER 2 HB2 -0.00 -0.01 -0.03 -0.04 3.95 3.87 8tfvA13 SER 2 HB3 -0.00 -0.04 0.16 -0.04 3.93 4.00 8tfvA13 LYS 3 H -0.00 0.20 -0.24 -0.55 8.42 7.82 8tfvA13 LYS 3 HA -0.00 0.10 0.66 -0.75 4.32 4.33 8tfvA13 LYS 3 HB2 -0.00 -0.05 -0.00 -0.04 1.87 1.77 8tfvA13 LYS 3 HB3 -0.00 0.03 -0.09 -0.04 1.79 1.69 8tfvA13 LYS 3 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 8tfvA13 LYS 3 HG3 -0.00 0.12 0.00 -0.04 1.46 1.54 8tfvA13 LYS 3 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 8tfvA13 LYS 3 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.58 8tfvA13 LYS 3 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 8tfvA13 LYS 3 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 8tfvA13 LYS 4 H -0.00 0.15 0.10 -0.55 8.42 8.11 8tfvA13 LYS 4 HA 0.00 0.21 0.83 -0.75 4.32 4.60 8tfvA13 LYS 4 HB2 0.00 0.24 0.07 -0.04 1.87 2.14 8tfvA13 LYS 4 HB3 0.00 -0.06 0.10 -0.04 1.79 1.79 8tfvA13 LYS 4 HG2 -0.00 -0.01 -0.11 -0.04 1.46 1.29 8tfvA13 LYS 4 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.38 8tfvA13 LYS 4 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 8tfvA13 LYS 4 HD3 -0.00 0.20 -0.51 -0.04 1.68 1.33 8tfvA13 LYS 4 HE2 -0.00 -0.06 -0.04 -0.04 2.99 2.85 8tfvA13 LYS 4 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.85 8tfvA13 PRO 5 HA 0.00 0.08 0.34 -0.51 4.44 4.35 8tfvA13 PRO 5 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 8tfvA13 PRO 5 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 8tfvA13 PRO 5 HG2 0.00 0.00 0.09 -0.04 2.03 2.08 8tfvA13 PRO 5 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 8tfvA13 PRO 5 HD2 0.00 0.11 0.23 -0.04 3.68 3.98 8tfvA13 PRO 5 HD3 0.00 0.19 0.16 -0.04 3.65 3.96 8tfvA13 VAL 6 H 0.00 0.07 -0.32 -0.55 8.24 7.44 8tfvA13 VAL 6 HA 0.01 0.23 0.79 -0.75 4.13 4.39 8tfvA13 VAL 6 HB 0.00 -0.05 0.07 -0.04 2.12 2.10 8tfvA13 VAL 6 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 8tfvA13 VAL 6 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.82 8tfvA13 PRO 7 HA 0.00 0.12 0.61 -0.51 4.44 4.66 8tfvA13 PRO 7 HB2 0.00 0.01 -0.03 -0.04 2.28 2.23 8tfvA13 PRO 7 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 8tfvA13 PRO 7 HG2 0.01 -0.01 0.00 -0.04 2.03 1.99 8tfvA13 PRO 7 HG3 0.00 0.07 -0.01 -0.04 2.03 2.05 8tfvA13 PRO 7 HD2 0.01 0.03 0.25 -0.04 3.68 3.92 8tfvA13 PRO 7 HD3 0.01 0.43 -0.05 -0.04 3.65 3.99 8tfvA13 ILE 8 H 0.00 0.10 0.06 -0.55 8.25 7.87 8tfvA13 ILE 8 HA 0.03 0.03 0.36 -0.75 4.18 3.85 8tfvA13 ILE 8 HB -0.01 -0.06 0.13 -0.04 1.89 1.91 8tfvA13 ILE 8 HG12 0.01 -0.01 0.03 -0.04 1.49 1.47 8tfvA13 ILE 8 HG13 -0.00 0.00 0.04 -0.04 1.21 1.21 8tfvA13 ILE 8 HG23 0.05 0.01 -0.21 -0.04 0.93 0.73 8tfvA13 ILE 8 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 8tfvA13 ILE 9 H 0.05 0.12 0.26 -0.55 8.25 8.13 8tfvA13 ILE 9 HA 0.07 0.19 0.90 -0.75 4.18 4.58 8tfvA13 ILE 9 HB 0.03 -0.04 0.20 -0.04 1.89 2.05 8tfvA13 ILE 9 HG12 0.03 0.08 -0.02 -0.04 1.49 1.54 8tfvA13 ILE 9 HG13 0.02 -0.02 0.01 -0.04 1.21 1.18 8tfvA13 ILE 9 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.71 8tfvA13 ILE 9 HD13 0.02 0.04 -0.10 -0.04 0.88 0.81 8tfvA13 TYR 10 H 0.13 0.91 0.35 -0.55 8.29 9.13 8tfvA13 TYR 10 HA 0.00 0.10 0.88 -0.75 4.56 4.79 8tfvA13 TYR 10 HB2 0.00 -0.14 -0.19 -0.04 3.06 2.69 8tfvA13 TYR 10 HB3 0.00 0.25 -0.06 -0.04 2.98 3.13 8tfvA13 TYR 10 HD2 0.00 0.11 -0.05 -0.04 7.15 7.16 8tfvA13 TYR 10 HE2 0.00 0.00 -0.04 -0.04 6.85 6.77 8tfvA13 CYS 11 H -0.17 0.22 0.10 -0.55 8.50 8.11 8tfvA13 CYS 11 HA -0.08 0.12 1.06 -0.75 4.58 4.93 8tfvA13 CYS 11 HB2 -0.08 0.01 0.13 -0.04 2.97 2.99 8tfvA13 CYS 11 HB3 -0.06 -0.02 -0.09 -0.04 2.97 2.76 8tfvA13 ASN 12 H -0.09 0.74 0.20 -0.55 8.53 8.82 8tfvA13 ASN 12 HA -0.17 0.12 0.70 -0.75 4.76 4.66 8tfvA13 ASN 12 HB2 -0.07 0.08 0.09 -0.04 2.88 2.94 8tfvA13 ASN 12 HB3 -0.05 -0.01 0.27 -0.04 2.79 2.96 8tfvA13 ASN 12 HD21 -0.02 -0.01 0.06 -0.04 7.03 7.01 8tfvA13 ASN 12 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 8tfvA13 ARG 13 H -0.11 0.46 -0.93 -0.55 8.46 7.33 8tfvA13 ARG 13 HA -0.04 0.04 0.24 -0.75 4.34 3.82 8tfvA13 ARG 13 HB2 -0.06 0.07 0.00 -0.04 1.90 1.87 8tfvA13 ARG 13 HB3 -0.05 0.03 -0.03 -0.04 1.80 1.71 8tfvA13 ARG 13 HG2 -0.03 0.03 -0.03 -0.04 1.67 1.60 8tfvA13 ARG 13 HG3 -0.03 0.03 -0.02 -0.04 1.67 1.61 8tfvA13 ARG 13 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.18 8tfvA13 ARG 13 HD3 -0.03 -0.05 -0.04 -0.04 3.22 3.06 8tfvA13 ARG 14 H -0.05 0.08 -0.39 -0.55 8.46 7.54 8tfvA13 ARG 14 HA -0.02 0.07 0.37 -0.75 4.34 4.01 8tfvA13 ARG 14 HB2 -0.03 -0.03 0.02 -0.04 1.90 1.81 8tfvA13 ARG 14 HB3 -0.02 0.06 -0.01 -0.04 1.80 1.79 8tfvA13 ARG 14 HG2 -0.02 0.04 0.04 -0.04 1.67 1.68 8tfvA13 ARG 14 HG3 -0.04 -0.07 0.03 -0.04 1.67 1.56 8tfvA13 ARG 14 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 8tfvA13 ARG 14 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 8tfvA13 THR 15 H -0.03 0.44 -0.22 -0.55 8.28 7.92 8tfvA13 THR 15 HA -0.01 0.17 0.76 -0.75 4.39 4.56 8tfvA13 THR 15 HB -0.01 -0.00 0.13 -0.04 4.32 4.40 8tfvA13 THR 15 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 8tfvA13 GLY 16 H -0.02 0.38 -0.59 -0.55 8.43 7.65 8tfvA13 GLY 16 HA2 -0.02 -0.09 0.23 -0.51 4.01 3.61 8tfvA13 GLY 16 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 8tfvA13 LYS 17 H -0.03 0.28 -0.52 -0.55 8.42 7.60 8tfvA13 LYS 17 HA -0.01 0.16 0.87 -0.75 4.32 4.59 8tfvA13 LYS 17 HB2 -0.01 0.20 -0.16 -0.04 1.87 1.86 8tfvA13 LYS 17 HB3 -0.01 -0.10 0.04 -0.04 1.79 1.67 8tfvA13 LYS 17 HG2 0.00 0.03 -0.11 -0.04 1.46 1.34 8tfvA13 LYS 17 HG3 -0.00 0.04 0.08 -0.04 1.46 1.54 8tfvA13 LYS 17 HD2 0.00 -0.05 -0.04 -0.04 1.69 1.56 8tfvA13 LYS 17 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 8tfvA13 LYS 17 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 8tfvA13 LYS 17 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 8tfvA13 CYS 18 H -0.01 0.27 0.12 -0.55 8.50 8.33 8tfvA13 CYS 18 HA -0.02 0.15 1.09 -0.75 4.58 5.05 8tfvA13 CYS 18 HB2 -0.02 -0.13 -0.11 -0.04 2.97 2.66 8tfvA13 CYS 18 HB3 -0.00 0.05 -0.02 -0.04 2.97 2.95 8tfvA13 GLN 19 H 0.04 0.63 0.32 -0.55 8.47 8.91 8tfvA13 GLN 19 HA 0.03 0.04 0.42 -0.75 4.36 4.09 8tfvA13 GLN 19 HB2 0.04 -0.05 -0.34 -0.04 2.15 1.77 8tfvA13 GLN 19 HB3 0.05 0.11 0.08 -0.04 2.02 2.21 8tfvA13 GLN 19 HG2 0.02 -0.05 0.12 -0.04 2.40 2.45 8tfvA13 GLN 19 HG3 0.02 0.08 0.32 -0.04 2.39 2.77 8tfvA13 GLN 19 HE21 0.01 0.43 0.08 -0.04 6.97 7.44 8tfvA13 GLN 19 HE22 0.01 -0.07 -0.04 -0.04 7.69 7.55 8tfvA13 ARG 20 H 0.04 0.16 0.19 -0.55 8.46 8.29 8tfvA13 ARG 20 HA 0.05 0.15 1.02 -0.75 4.34 4.81 8tfvA13 ARG 20 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 8tfvA13 ARG 20 HB3 0.02 0.02 -0.04 -0.04 1.80 1.75 8tfvA13 ARG 20 HG2 0.02 -0.08 -0.02 -0.04 1.67 1.55 8tfvA13 ARG 20 HG3 0.01 0.02 -0.01 -0.04 1.67 1.66 8tfvA13 ARG 20 HD2 0.02 0.11 -0.22 -0.04 3.22 3.08 8tfvA13 ARG 20 HD3 0.03 -0.06 -0.19 -0.04 3.22 2.96 8tfvA13 MET 21 H 0.05 0.73 0.19 -0.55 8.47 8.89 8tfvA13 MET 21 HA -0.10 0.04 0.13 -0.75 4.52 3.83 8tfvA13 MET 21 HB2 -0.02 0.22 0.09 -0.04 2.15 2.40 8tfvA13 MET 21 HB3 -0.08 -0.01 0.06 -0.04 2.03 1.96 8tfvA13 MET 21 HG2 -0.04 -0.02 0.00 -0.04 2.63 2.52 8tfvA13 MET 21 HG3 -0.01 -0.03 -0.19 -0.04 2.56 2.29 8tfvA13 MET 21 HE3 -0.00 0.04 -0.14 -0.04 2.10 1.96