============================================================================= 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 30.279 -6.851 -5.477 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA3 GLY 1 HA2 0.00 -0.11 0.20 -0.51 4.01 3.59 8tfvA3 GLY 1 HA3 0.00 -0.07 0.23 -0.51 4.01 3.67 8tfvA3 SER 2 H 0.00 0.03 0.09 -0.55 8.46 8.04 8tfvA3 SER 2 HA 0.00 -0.04 0.36 -0.75 4.49 4.05 8tfvA3 SER 2 HB2 0.00 0.24 0.25 -0.04 3.95 4.40 8tfvA3 SER 2 HB3 0.00 -0.13 0.14 -0.04 3.93 3.91 8tfvA3 LYS 3 H 0.00 -0.01 0.12 -0.55 8.42 7.97 8tfvA3 LYS 3 HA 0.00 -0.04 0.33 -0.75 4.32 3.87 8tfvA3 LYS 3 HB2 0.00 -0.01 -0.22 -0.04 1.87 1.60 8tfvA3 LYS 3 HB3 0.00 0.27 0.15 -0.04 1.79 2.17 8tfvA3 LYS 3 HG2 0.00 0.03 -0.03 -0.04 1.46 1.43 8tfvA3 LYS 3 HG3 0.00 -0.13 0.01 -0.04 1.46 1.30 8tfvA3 LYS 3 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 8tfvA3 LYS 3 HD3 0.00 -0.03 0.07 -0.04 1.68 1.68 8tfvA3 LYS 3 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 8tfvA3 LYS 3 HE3 0.00 0.02 -0.01 -0.04 2.99 2.95 8tfvA3 LYS 4 H 0.00 0.09 0.02 -0.55 8.42 7.98 8tfvA3 LYS 4 HA 0.00 0.29 0.83 -0.75 4.32 4.69 8tfvA3 LYS 4 HB2 0.00 -0.00 -0.15 -0.04 1.87 1.68 8tfvA3 LYS 4 HB3 0.00 -0.04 0.19 -0.04 1.79 1.90 8tfvA3 LYS 4 HG2 0.00 -0.06 -0.08 -0.04 1.46 1.28 8tfvA3 LYS 4 HG3 0.00 0.08 0.00 -0.04 1.46 1.50 8tfvA3 LYS 4 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 8tfvA3 LYS 4 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 8tfvA3 LYS 4 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 8tfvA3 LYS 4 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 8tfvA3 PRO 5 HA 0.00 0.05 0.11 -0.51 4.44 4.10 8tfvA3 PRO 5 HB2 0.00 0.02 0.13 -0.04 2.28 2.39 8tfvA3 PRO 5 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 8tfvA3 PRO 5 HG2 0.00 0.01 -0.02 -0.04 2.03 1.99 8tfvA3 PRO 5 HG3 0.00 0.09 -0.01 -0.04 2.03 2.07 8tfvA3 PRO 5 HD2 0.00 0.10 -0.02 -0.04 3.68 3.72 8tfvA3 PRO 5 HD3 0.00 0.26 -0.23 -0.04 3.65 3.64 8tfvA3 VAL 6 H 0.00 0.64 0.30 -0.55 8.24 8.64 8tfvA3 VAL 6 HA 0.01 0.01 0.30 -0.75 4.13 3.70 8tfvA3 VAL 6 HB 0.00 -0.05 0.16 -0.04 2.12 2.19 8tfvA3 VAL 6 HG13 0.00 -0.01 0.00 -0.04 0.97 0.92 8tfvA3 VAL 6 HG23 0.00 0.05 0.13 -0.04 0.95 1.09 8tfvA3 PRO 7 HA 0.01 0.09 0.76 -0.51 4.44 4.80 8tfvA3 PRO 7 HB2 0.02 0.30 0.02 -0.04 2.28 2.58 8tfvA3 PRO 7 HB3 0.01 -0.01 0.13 -0.04 2.02 2.10 8tfvA3 PRO 7 HG2 0.01 -0.01 -0.05 -0.04 2.03 1.94 8tfvA3 PRO 7 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 8tfvA3 PRO 7 HD2 0.01 0.01 0.08 -0.04 3.68 3.73 8tfvA3 PRO 7 HD3 0.01 0.09 -0.39 -0.04 3.65 3.31 8tfvA3 ILE 8 H 0.03 -0.12 0.16 -0.55 8.25 7.78 8tfvA3 ILE 8 HA 0.02 0.15 0.65 -0.75 4.18 4.24 8tfvA3 ILE 8 HB 0.06 -0.17 0.15 -0.04 1.89 1.89 8tfvA3 ILE 8 HG12 0.02 0.03 -0.20 -0.04 1.49 1.30 8tfvA3 ILE 8 HG13 0.04 -0.01 0.00 -0.04 1.21 1.19 8tfvA3 ILE 8 HG23 0.09 0.00 -0.24 -0.04 0.93 0.74 8tfvA3 ILE 8 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 8tfvA3 ILE 9 H 0.02 0.19 0.23 -0.55 8.25 8.14 8tfvA3 ILE 9 HA 0.06 0.18 1.02 -0.75 4.18 4.68 8tfvA3 ILE 9 HB 0.01 -0.00 0.19 -0.04 1.89 2.04 8tfvA3 ILE 9 HG12 0.02 0.05 -0.10 -0.04 1.49 1.43 8tfvA3 ILE 9 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.16 8tfvA3 ILE 9 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.75 8tfvA3 ILE 9 HD13 0.03 0.04 -0.04 -0.04 0.88 0.87 8tfvA3 TYR 10 H 0.13 0.78 0.28 -0.55 8.29 8.93 8tfvA3 TYR 10 HA 0.00 0.16 0.80 -0.75 4.56 4.77 8tfvA3 TYR 10 HB2 0.00 -0.00 -0.27 -0.04 3.06 2.75 8tfvA3 TYR 10 HB3 0.00 -0.07 -0.07 -0.04 2.98 2.79 8tfvA3 TYR 10 HD2 0.00 -0.04 -0.21 -0.04 7.15 6.86 8tfvA3 TYR 10 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.71 8tfvA3 CYS 11 H -0.11 0.22 0.02 -0.55 8.50 8.09 8tfvA3 CYS 11 HA 0.05 0.07 0.87 -0.75 4.58 4.81 8tfvA3 CYS 11 HB2 -0.04 0.02 0.07 -0.04 2.97 2.97 8tfvA3 CYS 11 HB3 -0.00 -0.02 -0.12 -0.04 2.97 2.79 8tfvA3 ASN 12 H 0.05 0.67 0.08 -0.55 8.53 8.78 8tfvA3 ASN 12 HA 0.02 0.13 0.79 -0.75 4.76 4.94 8tfvA3 ASN 12 HB2 0.10 0.08 0.08 -0.04 2.88 3.10 8tfvA3 ASN 12 HB3 0.04 -0.01 0.29 -0.04 2.79 3.07 8tfvA3 ASN 12 HD21 0.03 0.00 0.04 -0.04 7.03 7.06 8tfvA3 ASN 12 HD22 0.03 0.05 -0.00 -0.04 7.74 7.78 8tfvA3 ARG 13 H -0.01 0.37 -0.46 -0.55 8.46 7.81 8tfvA3 ARG 13 HA 0.00 0.04 0.33 -0.75 4.34 3.96 8tfvA3 ARG 13 HB2 -0.01 0.02 0.02 -0.04 1.90 1.89 8tfvA3 ARG 13 HB3 -0.01 0.07 -0.02 -0.04 1.80 1.80 8tfvA3 ARG 13 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.49 8tfvA3 ARG 13 HG3 -0.02 0.06 -0.02 -0.04 1.67 1.65 8tfvA3 ARG 13 HD2 -0.00 0.05 0.00 -0.04 3.22 3.22 8tfvA3 ARG 13 HD3 -0.00 -0.06 -0.09 -0.04 3.22 3.03 8tfvA3 ARG 14 H 0.00 0.02 -0.51 -0.55 8.46 7.42 8tfvA3 ARG 14 HA 0.00 0.06 0.31 -0.75 4.34 3.96 8tfvA3 ARG 14 HB2 0.01 -0.04 0.01 -0.04 1.90 1.84 8tfvA3 ARG 14 HB3 0.01 0.06 -0.02 -0.04 1.80 1.81 8tfvA3 ARG 14 HG2 0.00 0.04 0.03 -0.04 1.67 1.70 8tfvA3 ARG 14 HG3 -0.00 -0.09 0.04 -0.04 1.67 1.57 8tfvA3 ARG 14 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 8tfvA3 ARG 14 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 8tfvA3 THR 15 H 0.01 0.32 -0.30 -0.55 8.28 7.76 8tfvA3 THR 15 HA 0.01 0.20 0.81 -0.75 4.39 4.66 8tfvA3 THR 15 HB 0.01 0.01 0.13 -0.04 4.32 4.43 8tfvA3 THR 15 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.03 8tfvA3 GLY 16 H 0.01 0.56 -0.47 -0.55 8.43 7.98 8tfvA3 GLY 16 HA2 0.01 -0.11 0.26 -0.51 4.01 3.66 8tfvA3 GLY 16 HA3 0.01 0.00 0.33 -0.51 4.01 3.84 8tfvA3 LYS 17 H 0.02 0.41 -0.37 -0.55 8.42 7.93 8tfvA3 LYS 17 HA 0.02 0.14 0.87 -0.75 4.32 4.59 8tfvA3 LYS 17 HB2 0.02 0.20 -0.04 -0.04 1.87 2.01 8tfvA3 LYS 17 HB3 0.03 -0.10 0.07 -0.04 1.79 1.75 8tfvA3 LYS 17 HG2 0.03 -0.04 -0.27 -0.04 1.46 1.14 8tfvA3 LYS 17 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 8tfvA3 LYS 17 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 8tfvA3 LYS 17 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 8tfvA3 LYS 17 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 8tfvA3 LYS 17 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 8tfvA3 CYS 18 H 0.03 0.25 0.13 -0.55 8.50 8.36 8tfvA3 CYS 18 HA 0.08 0.20 1.10 -0.75 4.58 5.21 8tfvA3 CYS 18 HB2 0.03 -0.11 -0.13 -0.04 2.97 2.72 8tfvA3 CYS 18 HB3 0.03 0.05 -0.05 -0.04 2.97 2.96 8tfvA3 GLN 19 H 0.11 0.59 0.22 -0.55 8.47 8.85 8tfvA3 GLN 19 HA 0.03 0.14 0.65 -0.75 4.36 4.42 8tfvA3 GLN 19 HB2 0.04 0.00 -0.12 -0.04 2.15 2.03 8tfvA3 GLN 19 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 8tfvA3 GLN 19 HG2 -0.02 0.00 0.03 -0.04 2.40 2.37 8tfvA3 GLN 19 HG3 -0.00 -0.04 0.16 -0.04 2.39 2.46 8tfvA3 GLN 19 HE21 0.01 -0.06 0.14 -0.04 6.97 7.01 8tfvA3 GLN 19 HE22 0.01 -0.02 0.09 -0.04 7.69 7.72 8tfvA3 ARG 20 H 0.02 0.22 0.20 -0.55 8.46 8.34 8tfvA3 ARG 20 HA 0.07 0.11 1.16 -0.75 4.34 4.93 8tfvA3 ARG 20 HB2 0.02 -0.06 0.05 -0.04 1.90 1.86 8tfvA3 ARG 20 HB3 0.02 0.17 -0.09 -0.04 1.80 1.86 8tfvA3 ARG 20 HG2 0.04 0.00 0.01 -0.04 1.67 1.69 8tfvA3 ARG 20 HG3 0.03 -0.06 -0.25 -0.04 1.67 1.35 8tfvA3 ARG 20 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.05 8tfvA3 ARG 20 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.09 8tfvA3 MET 21 H 0.06 0.81 0.28 -0.55 8.47 9.07 8tfvA3 MET 21 HA 0.01 0.15 0.47 -0.75 4.52 4.40 8tfvA3 MET 21 HB2 0.12 0.07 0.01 -0.04 2.15 2.31 8tfvA3 MET 21 HB3 0.06 -0.00 0.08 -0.04 2.03 2.13 8tfvA3 MET 21 HG2 -0.02 0.13 -0.28 -0.04 2.63 2.42 8tfvA3 MET 21 HG3 0.10 -0.02 -0.20 -0.04 2.56 2.39 8tfvA3 MET 21 HE3 -0.02 0.01 0.04 -0.04 2.10 2.09