============================================================================= 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 0.595 4.685 21.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA14 GLY 1 HA2 -0.00 -0.06 0.14 -0.51 4.01 3.59 8tfvA14 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 8tfvA14 SER 2 H 0.00 0.06 0.08 -0.55 8.46 8.06 8tfvA14 SER 2 HA -0.00 0.21 0.87 -0.75 4.49 4.81 8tfvA14 SER 2 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 8tfvA14 SER 2 HB3 0.00 -0.08 0.16 -0.04 3.93 3.97 8tfvA14 LYS 3 H 0.00 0.06 0.20 -0.55 8.42 8.12 8tfvA14 LYS 3 HA 0.00 0.22 0.85 -0.75 4.32 4.64 8tfvA14 LYS 3 HB2 0.00 -0.02 -0.01 -0.04 1.87 1.81 8tfvA14 LYS 3 HB3 0.00 0.02 0.09 -0.04 1.79 1.87 8tfvA14 LYS 3 HG2 0.00 0.10 -0.15 -0.04 1.46 1.38 8tfvA14 LYS 3 HG3 0.00 -0.10 -0.14 -0.04 1.46 1.18 8tfvA14 LYS 3 HD2 0.00 0.00 -0.03 -0.04 1.69 1.63 8tfvA14 LYS 3 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 8tfvA14 LYS 3 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 8tfvA14 LYS 3 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 8tfvA14 LYS 4 H 0.00 0.21 0.17 -0.55 8.42 8.26 8tfvA14 LYS 4 HA 0.00 0.23 0.88 -0.75 4.32 4.68 8tfvA14 LYS 4 HB2 0.00 0.02 -0.13 -0.04 1.87 1.72 8tfvA14 LYS 4 HB3 0.00 -0.04 0.04 -0.04 1.79 1.76 8tfvA14 LYS 4 HG2 0.00 0.04 -0.13 -0.04 1.46 1.33 8tfvA14 LYS 4 HG3 0.00 0.03 -0.00 -0.04 1.46 1.45 8tfvA14 LYS 4 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 8tfvA14 LYS 4 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 8tfvA14 LYS 4 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 8tfvA14 LYS 4 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 8tfvA14 PRO 5 HA 0.00 0.08 0.42 -0.51 4.44 4.44 8tfvA14 PRO 5 HB2 0.00 0.03 0.19 -0.04 2.28 2.46 8tfvA14 PRO 5 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 8tfvA14 PRO 5 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 8tfvA14 PRO 5 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 8tfvA14 PRO 5 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 8tfvA14 PRO 5 HD3 0.00 0.15 0.12 -0.04 3.65 3.88 8tfvA14 VAL 6 H 0.01 0.78 0.21 -0.55 8.24 8.69 8tfvA14 VAL 6 HA 0.01 0.16 0.71 -0.75 4.13 4.25 8tfvA14 VAL 6 HB 0.00 -0.03 -0.11 -0.04 2.12 1.94 8tfvA14 VAL 6 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 8tfvA14 VAL 6 HG23 0.00 -0.02 -0.34 -0.04 0.95 0.55 8tfvA14 PRO 7 HA 0.02 0.04 0.66 -0.51 4.44 4.65 8tfvA14 PRO 7 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 8tfvA14 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 8tfvA14 PRO 7 HG2 0.01 0.02 0.11 -0.04 2.03 2.14 8tfvA14 PRO 7 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 8tfvA14 PRO 7 HD2 0.01 0.10 0.20 -0.04 3.68 3.94 8tfvA14 PRO 7 HD3 0.01 0.16 0.12 -0.04 3.65 3.89 8tfvA14 ILE 8 H 0.03 0.11 0.21 -0.55 8.25 8.04 8tfvA14 ILE 8 HA 0.02 0.06 0.37 -0.75 4.18 3.87 8tfvA14 ILE 8 HB 0.06 -0.12 0.13 -0.04 1.89 1.92 8tfvA14 ILE 8 HG12 0.02 0.07 0.13 -0.04 1.49 1.67 8tfvA14 ILE 8 HG13 0.03 -0.01 0.09 -0.04 1.21 1.28 8tfvA14 ILE 8 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.72 8tfvA14 ILE 8 HD13 0.00 0.01 0.07 -0.04 0.88 0.92 8tfvA14 ILE 9 H 0.01 0.16 0.25 -0.55 8.25 8.11 8tfvA14 ILE 9 HA 0.05 0.19 1.06 -0.75 4.18 4.74 8tfvA14 ILE 9 HB 0.00 -0.04 0.20 -0.04 1.89 2.02 8tfvA14 ILE 9 HG12 0.02 0.08 -0.03 -0.04 1.49 1.52 8tfvA14 ILE 9 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 8tfvA14 ILE 9 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.71 8tfvA14 ILE 9 HD13 0.02 0.04 -0.06 -0.04 0.88 0.84 8tfvA14 TYR 10 H 0.12 0.84 0.21 -0.55 8.29 8.91 8tfvA14 TYR 10 HA 0.00 0.15 0.85 -0.75 4.56 4.80 8tfvA14 TYR 10 HB2 0.00 -0.15 -0.32 -0.04 3.06 2.56 8tfvA14 TYR 10 HB3 0.00 -0.01 -0.13 -0.04 2.98 2.80 8tfvA14 TYR 10 HD2 0.00 -0.13 -0.29 -0.04 7.15 6.69 8tfvA14 TYR 10 HE2 0.00 -0.03 -0.09 -0.04 6.85 6.69 8tfvA14 CYS 11 H -0.12 0.23 0.02 -0.55 8.50 8.07 8tfvA14 CYS 11 HA 0.07 0.06 0.98 -0.75 4.58 4.94 8tfvA14 CYS 11 HB2 -0.03 0.00 0.10 -0.04 2.97 3.00 8tfvA14 CYS 11 HB3 0.01 -0.01 -0.11 -0.04 2.97 2.82 8tfvA14 ASN 12 H 0.08 0.71 0.19 -0.55 8.53 8.96 8tfvA14 ASN 12 HA 0.08 0.14 0.72 -0.75 4.76 4.94 8tfvA14 ASN 12 HB2 0.12 0.08 0.09 -0.04 2.88 3.13 8tfvA14 ASN 12 HB3 0.06 -0.01 0.26 -0.04 2.79 3.06 8tfvA14 ASN 12 HD21 0.03 -0.00 0.05 -0.04 7.03 7.07 8tfvA14 ASN 12 HD22 0.04 0.05 0.00 -0.04 7.74 7.79 8tfvA14 ARG 13 H 0.01 0.45 -0.60 -0.55 8.46 7.77 8tfvA14 ARG 13 HA 0.01 0.02 0.24 -0.75 4.34 3.87 8tfvA14 ARG 13 HB2 -0.01 0.02 0.03 -0.04 1.90 1.90 8tfvA14 ARG 13 HB3 -0.00 0.06 -0.03 -0.04 1.80 1.79 8tfvA14 ARG 13 HG2 -0.01 -0.03 -0.09 -0.04 1.67 1.50 8tfvA14 ARG 13 HG3 -0.01 0.05 -0.02 -0.04 1.67 1.65 8tfvA14 ARG 13 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 8tfvA14 ARG 13 HD3 0.00 -0.05 -0.09 -0.04 3.22 3.04 8tfvA14 ARG 14 H 0.02 0.04 -0.56 -0.55 8.46 7.40 8tfvA14 ARG 14 HA 0.01 0.06 0.34 -0.75 4.34 4.00 8tfvA14 ARG 14 HB2 0.03 -0.04 0.02 -0.04 1.90 1.87 8tfvA14 ARG 14 HB3 0.02 0.05 -0.03 -0.04 1.80 1.79 8tfvA14 ARG 14 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 8tfvA14 ARG 14 HG3 0.02 -0.05 0.03 -0.04 1.67 1.62 8tfvA14 ARG 14 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 8tfvA14 ARG 14 HD3 0.03 0.00 0.00 -0.04 3.22 3.22 8tfvA14 THR 15 H 0.02 0.36 -0.21 -0.55 8.28 7.91 8tfvA14 THR 15 HA 0.01 0.19 0.80 -0.75 4.39 4.63 8tfvA14 THR 15 HB 0.01 0.01 0.14 -0.04 4.32 4.43 8tfvA14 THR 15 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.08 8tfvA14 GLY 16 H 0.01 0.49 -0.69 -0.55 8.43 7.69 8tfvA14 GLY 16 HA2 0.01 -0.09 0.24 -0.51 4.01 3.66 8tfvA14 GLY 16 HA3 0.01 -0.00 0.31 -0.51 4.01 3.81 8tfvA14 LYS 17 H 0.02 0.36 -0.49 -0.55 8.42 7.76 8tfvA14 LYS 17 HA 0.02 0.14 0.90 -0.75 4.32 4.62 8tfvA14 LYS 17 HB2 0.02 0.20 -0.06 -0.04 1.87 1.98 8tfvA14 LYS 17 HB3 0.02 -0.09 0.05 -0.04 1.79 1.73 8tfvA14 LYS 17 HG2 0.02 -0.05 -0.34 -0.04 1.46 1.06 8tfvA14 LYS 17 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 8tfvA14 LYS 17 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 8tfvA14 LYS 17 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 8tfvA14 LYS 17 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.85 8tfvA14 LYS 17 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 8tfvA14 CYS 18 H 0.02 0.26 0.12 -0.55 8.50 8.36 8tfvA14 CYS 18 HA 0.07 0.12 1.16 -0.75 4.58 5.18 8tfvA14 CYS 18 HB2 0.02 -0.10 -0.08 -0.04 2.97 2.77 8tfvA14 CYS 18 HB3 0.02 0.05 -0.01 -0.04 2.97 2.99 8tfvA14 GLN 19 H 0.09 0.57 0.26 -0.55 8.47 8.84 8tfvA14 GLN 19 HA 0.03 0.12 0.63 -0.75 4.36 4.38 8tfvA14 GLN 19 HB2 0.02 -0.05 0.20 -0.04 2.15 2.28 8tfvA14 GLN 19 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 8tfvA14 GLN 19 HG2 0.10 0.10 -0.07 -0.04 2.40 2.49 8tfvA14 GLN 19 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.30 8tfvA14 GLN 19 HE21 0.18 0.50 0.24 -0.04 6.97 7.85 8tfvA14 GLN 19 HE22 0.08 0.33 0.01 -0.04 7.69 8.06 8tfvA14 ARG 20 H 0.03 0.23 0.22 -0.55 8.46 8.39 8tfvA14 ARG 20 HA 0.07 0.14 1.13 -0.75 4.34 4.93 8tfvA14 ARG 20 HB2 0.02 -0.02 0.08 -0.04 1.90 1.93 8tfvA14 ARG 20 HB3 0.03 0.04 -0.01 -0.04 1.80 1.81 8tfvA14 ARG 20 HG2 0.02 -0.09 -0.16 -0.04 1.67 1.40 8tfvA14 ARG 20 HG3 0.02 0.01 -0.04 -0.04 1.67 1.61 8tfvA14 ARG 20 HD2 0.03 0.16 -0.14 -0.04 3.22 3.22 8tfvA14 ARG 20 HD3 0.04 0.02 -0.08 -0.04 3.22 3.15 8tfvA14 MET 21 H 0.08 0.83 0.12 -0.55 8.47 8.95 8tfvA14 MET 21 HA 0.06 0.02 0.15 -0.75 4.52 4.00 8tfvA14 MET 21 HB2 -0.01 0.23 0.44 -0.04 2.15 2.77 8tfvA14 MET 21 HB3 0.00 -0.01 0.09 -0.04 2.03 2.07 8tfvA14 MET 21 HG2 0.02 -0.03 -0.06 -0.04 2.63 2.52 8tfvA14 MET 21 HG3 0.01 -0.04 -0.56 -0.04 2.56 1.94 8tfvA14 MET 21 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06