============================================================================= 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 7.189 -16.277 -18.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA5 GLY 1 HA2 0.00 -0.03 0.16 -0.51 4.01 3.64 8tfvA5 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 8tfvA5 SER 2 H 0.00 0.09 0.10 -0.55 8.46 8.10 8tfvA5 SER 2 HA 0.00 0.17 0.88 -0.75 4.49 4.79 8tfvA5 SER 2 HB2 0.00 0.03 -0.03 -0.04 3.95 3.91 8tfvA5 SER 2 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 8tfvA5 LYS 3 H 0.00 0.07 0.18 -0.55 8.42 8.12 8tfvA5 LYS 3 HA 0.00 0.17 0.80 -0.75 4.32 4.54 8tfvA5 LYS 3 HB2 0.00 -0.05 0.05 -0.04 1.87 1.82 8tfvA5 LYS 3 HB3 0.00 0.14 0.08 -0.04 1.79 1.98 8tfvA5 LYS 3 HG2 0.00 -0.01 0.06 -0.04 1.46 1.48 8tfvA5 LYS 3 HG3 0.00 0.03 0.11 -0.04 1.46 1.57 8tfvA5 LYS 3 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 8tfvA5 LYS 3 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 8tfvA5 LYS 3 HE2 0.00 -0.03 -0.06 -0.04 2.99 2.87 8tfvA5 LYS 3 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 8tfvA5 LYS 4 H 0.00 0.05 0.14 -0.55 8.42 8.06 8tfvA5 LYS 4 HA 0.00 0.07 0.42 -0.75 4.32 4.05 8tfvA5 LYS 4 HB2 0.00 0.03 0.12 -0.04 1.87 1.99 8tfvA5 LYS 4 HB3 0.00 -0.05 0.13 -0.04 1.79 1.83 8tfvA5 LYS 4 HG2 0.00 -0.10 0.10 -0.04 1.46 1.42 8tfvA5 LYS 4 HG3 0.00 0.15 -0.13 -0.04 1.46 1.44 8tfvA5 LYS 4 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 8tfvA5 LYS 4 HD3 0.00 -0.06 0.02 -0.04 1.68 1.61 8tfvA5 LYS 4 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 8tfvA5 LYS 4 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 8tfvA5 PRO 5 HA 0.00 0.12 0.52 -0.51 4.44 4.57 8tfvA5 PRO 5 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 8tfvA5 PRO 5 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 8tfvA5 PRO 5 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 8tfvA5 PRO 5 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 8tfvA5 PRO 5 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 8tfvA5 PRO 5 HD3 0.00 0.17 0.15 -0.04 3.65 3.93 8tfvA5 VAL 6 H 0.01 0.14 0.05 -0.55 8.24 7.89 8tfvA5 VAL 6 HA 0.01 0.17 0.80 -0.75 4.13 4.35 8tfvA5 VAL 6 HB 0.00 -0.04 0.20 -0.04 2.12 2.25 8tfvA5 VAL 6 HG13 0.00 0.03 0.01 -0.04 0.97 0.97 8tfvA5 VAL 6 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 8tfvA5 PRO 7 HA 0.02 0.06 0.42 -0.51 4.44 4.43 8tfvA5 PRO 7 HB2 0.02 -0.05 -0.17 -0.04 2.28 2.04 8tfvA5 PRO 7 HB3 0.02 0.12 -0.01 -0.04 2.02 2.10 8tfvA5 PRO 7 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 8tfvA5 PRO 7 HG3 0.01 0.02 -0.05 -0.04 2.03 1.97 8tfvA5 PRO 7 HD2 0.01 0.09 0.12 -0.04 3.68 3.86 8tfvA5 PRO 7 HD3 0.01 0.26 -0.28 -0.04 3.65 3.60 8tfvA5 ILE 8 H 0.03 0.70 0.09 -0.55 8.25 8.52 8tfvA5 ILE 8 HA 0.03 0.15 0.68 -0.75 4.18 4.28 8tfvA5 ILE 8 HB 0.06 -0.05 0.22 -0.04 1.89 2.09 8tfvA5 ILE 8 HG12 0.03 0.03 -0.09 -0.04 1.49 1.42 8tfvA5 ILE 8 HG13 0.04 -0.04 0.04 -0.04 1.21 1.21 8tfvA5 ILE 8 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.90 8tfvA5 ILE 8 HD13 0.02 0.01 0.03 -0.04 0.88 0.90 8tfvA5 ILE 9 H 0.02 0.25 0.12 -0.55 8.25 8.09 8tfvA5 ILE 9 HA 0.06 0.06 0.77 -0.75 4.18 4.31 8tfvA5 ILE 9 HB 0.00 -0.00 0.12 -0.04 1.89 1.97 8tfvA5 ILE 9 HG12 0.02 -0.02 -0.10 -0.04 1.49 1.34 8tfvA5 ILE 9 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 8tfvA5 ILE 9 HG23 -0.00 -0.01 -0.24 -0.04 0.93 0.64 8tfvA5 ILE 9 HD13 0.02 0.05 -0.15 -0.04 0.88 0.77 8tfvA5 TYR 10 H 0.12 0.82 0.47 -0.55 8.29 9.15 8tfvA5 TYR 10 HA 0.00 0.12 0.88 -0.75 4.56 4.81 8tfvA5 TYR 10 HB2 0.00 0.05 -0.10 -0.04 3.06 2.97 8tfvA5 TYR 10 HB3 0.00 -0.05 0.01 -0.04 2.98 2.89 8tfvA5 TYR 10 HD2 0.00 -0.01 -0.21 -0.04 7.15 6.89 8tfvA5 TYR 10 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.74 8tfvA5 CYS 11 H -0.22 0.26 0.14 -0.55 8.50 8.12 8tfvA5 CYS 11 HA 0.06 0.23 0.99 -0.75 4.58 5.11 8tfvA5 CYS 11 HB2 -0.05 -0.00 0.08 -0.04 2.97 2.95 8tfvA5 CYS 11 HB3 -0.00 -0.03 -0.15 -0.04 2.97 2.75 8tfvA5 ASN 12 H 0.07 0.90 0.12 -0.55 8.53 9.08 8tfvA5 ASN 12 HA 0.05 0.18 0.85 -0.75 4.76 5.08 8tfvA5 ASN 12 HB2 0.12 0.07 0.04 -0.04 2.88 3.07 8tfvA5 ASN 12 HB3 0.06 0.06 0.23 -0.04 2.79 3.10 8tfvA5 ASN 12 HD21 0.03 0.07 0.06 -0.04 7.03 7.14 8tfvA5 ASN 12 HD22 0.03 0.06 0.01 -0.04 7.74 7.79 8tfvA5 ARG 13 H -0.00 0.45 -0.38 -0.55 8.46 7.97 8tfvA5 ARG 13 HA 0.00 0.05 0.29 -0.75 4.34 3.93 8tfvA5 ARG 13 HB2 -0.01 0.00 0.03 -0.04 1.90 1.89 8tfvA5 ARG 13 HB3 -0.01 0.07 -0.00 -0.04 1.80 1.82 8tfvA5 ARG 13 HG2 -0.03 0.11 0.00 -0.04 1.67 1.71 8tfvA5 ARG 13 HG3 -0.02 0.05 0.01 -0.04 1.67 1.66 8tfvA5 ARG 13 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 8tfvA5 ARG 13 HD3 -0.01 -0.13 -0.16 -0.04 3.22 2.88 8tfvA5 ARG 14 H 0.01 0.06 -0.44 -0.55 8.46 7.53 8tfvA5 ARG 14 HA 0.01 0.07 0.36 -0.75 4.34 4.03 8tfvA5 ARG 14 HB2 0.02 -0.02 0.03 -0.04 1.90 1.89 8tfvA5 ARG 14 HB3 0.01 0.05 0.02 -0.04 1.80 1.84 8tfvA5 ARG 14 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 8tfvA5 ARG 14 HG3 0.01 -0.09 0.03 -0.04 1.67 1.58 8tfvA5 ARG 14 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 8tfvA5 ARG 14 HD3 0.01 0.01 0.01 -0.04 3.22 3.22 8tfvA5 THR 15 H 0.02 0.44 -0.13 -0.55 8.28 8.06 8tfvA5 THR 15 HA 0.01 0.17 0.73 -0.75 4.39 4.55 8tfvA5 THR 15 HB 0.01 0.00 0.11 -0.04 4.32 4.40 8tfvA5 THR 15 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 8tfvA5 GLY 16 H 0.01 0.22 -0.62 -0.55 8.43 7.49 8tfvA5 GLY 16 HA2 0.01 -0.12 0.20 -0.51 4.01 3.58 8tfvA5 GLY 16 HA3 0.01 0.04 0.32 -0.51 4.01 3.86 8tfvA5 LYS 17 H 0.02 0.14 -0.42 -0.55 8.42 7.61 8tfvA5 LYS 17 HA 0.02 0.18 0.88 -0.75 4.32 4.64 8tfvA5 LYS 17 HB2 0.02 0.22 -0.19 -0.04 1.87 1.87 8tfvA5 LYS 17 HB3 0.03 -0.11 0.00 -0.04 1.79 1.67 8tfvA5 LYS 17 HG2 0.03 -0.02 -0.28 -0.04 1.46 1.14 8tfvA5 LYS 17 HG3 0.02 0.04 0.03 -0.04 1.46 1.51 8tfvA5 LYS 17 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 8tfvA5 LYS 17 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 8tfvA5 LYS 17 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 8tfvA5 LYS 17 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.86 8tfvA5 CYS 18 H 0.02 0.24 0.13 -0.55 8.50 8.34 8tfvA5 CYS 18 HA 0.06 0.21 1.13 -0.75 4.58 5.22 8tfvA5 CYS 18 HB2 0.02 0.01 0.01 -0.04 2.97 2.97 8tfvA5 CYS 18 HB3 0.03 0.09 0.02 -0.04 2.97 3.08 8tfvA5 GLN 19 H 0.08 0.82 0.47 -0.55 8.47 9.30 8tfvA5 GLN 19 HA 0.03 0.09 0.57 -0.75 4.36 4.30 8tfvA5 GLN 19 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 8tfvA5 GLN 19 HB3 0.02 0.07 -0.08 -0.04 2.02 1.99 8tfvA5 GLN 19 HG2 0.10 0.09 0.01 -0.04 2.40 2.56 8tfvA5 GLN 19 HG3 0.05 -0.02 -0.19 -0.04 2.39 2.19 8tfvA5 GLN 19 HE21 0.07 0.02 -0.15 -0.04 6.97 6.86 8tfvA5 GLN 19 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.54 8tfvA5 ARG 20 H 0.03 0.27 0.20 -0.55 8.46 8.40 8tfvA5 ARG 20 HA 0.07 0.18 1.08 -0.75 4.34 4.91 8tfvA5 ARG 20 HB2 0.03 0.05 -0.16 -0.04 1.90 1.77 8tfvA5 ARG 20 HB3 0.03 0.01 -0.16 -0.04 1.80 1.64 8tfvA5 ARG 20 HG2 0.02 -0.02 0.14 -0.04 1.67 1.76 8tfvA5 ARG 20 HG3 0.02 0.03 -0.06 -0.04 1.67 1.62 8tfvA5 ARG 20 HD2 0.02 -0.09 -0.08 -0.04 3.22 3.03 8tfvA5 ARG 20 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 8tfvA5 MET 21 H 0.07 0.78 0.15 -0.55 8.47 8.92 8tfvA5 MET 21 HA 0.01 0.22 0.66 -0.75 4.52 4.66 8tfvA5 MET 21 HB2 0.07 0.04 0.12 -0.04 2.15 2.33 8tfvA5 MET 21 HB3 0.00 0.02 0.07 -0.04 2.03 2.07 8tfvA5 MET 21 HG2 0.06 -0.00 -0.20 -0.04 2.63 2.45 8tfvA5 MET 21 HG3 -0.10 0.01 -0.06 -0.04 2.56 2.37 8tfvA5 MET 21 HE3 -0.13 -0.00 -0.03 -0.04 2.10 1.90