============================================================================= 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 -12.220 -15.604 13.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA6 GLY 1 HA2 0.00 -0.06 0.16 -0.51 4.01 3.60 8tfvA6 GLY 1 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 8tfvA6 SER 2 H 0.00 0.08 0.11 -0.55 8.46 8.10 8tfvA6 SER 2 HA 0.00 0.19 0.78 -0.75 4.49 4.71 8tfvA6 SER 2 HB2 0.00 0.01 -0.07 -0.04 3.95 3.85 8tfvA6 SER 2 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 8tfvA6 LYS 3 H 0.00 0.15 0.16 -0.55 8.42 8.18 8tfvA6 LYS 3 HA 0.00 0.15 0.72 -0.75 4.32 4.44 8tfvA6 LYS 3 HB2 0.00 -0.00 -0.01 -0.04 1.87 1.82 8tfvA6 LYS 3 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 8tfvA6 LYS 3 HG2 0.00 0.09 -0.16 -0.04 1.46 1.35 8tfvA6 LYS 3 HG3 0.00 -0.10 -0.49 -0.04 1.46 0.83 8tfvA6 LYS 3 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.58 8tfvA6 LYS 3 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 8tfvA6 LYS 3 HE2 0.00 0.01 -0.08 -0.04 2.99 2.89 8tfvA6 LYS 3 HE3 0.00 0.03 -0.10 -0.04 2.99 2.89 8tfvA6 LYS 4 H 0.00 0.18 0.18 -0.55 8.42 8.23 8tfvA6 LYS 4 HA 0.00 0.18 0.89 -0.75 4.32 4.64 8tfvA6 LYS 4 HB2 0.00 -0.05 0.09 -0.04 1.87 1.87 8tfvA6 LYS 4 HB3 0.00 0.08 0.03 -0.04 1.79 1.86 8tfvA6 LYS 4 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 8tfvA6 LYS 4 HG3 0.00 -0.04 -0.35 -0.04 1.46 1.03 8tfvA6 LYS 4 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 8tfvA6 LYS 4 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 8tfvA6 LYS 4 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 8tfvA6 LYS 4 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 8tfvA6 PRO 5 HA 0.00 0.06 0.28 -0.51 4.44 4.28 8tfvA6 PRO 5 HB2 0.00 0.07 0.01 -0.04 2.28 2.32 8tfvA6 PRO 5 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 8tfvA6 PRO 5 HG2 0.00 0.03 -0.06 -0.04 2.03 1.96 8tfvA6 PRO 5 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 8tfvA6 PRO 5 HD2 0.00 0.08 0.20 -0.04 3.68 3.92 8tfvA6 PRO 5 HD3 0.00 0.15 0.18 -0.04 3.65 3.95 8tfvA6 VAL 6 H 0.00 0.11 0.13 -0.55 8.24 7.94 8tfvA6 VAL 6 HA 0.01 0.19 0.83 -0.75 4.13 4.41 8tfvA6 VAL 6 HB 0.01 -0.05 0.19 -0.04 2.12 2.22 8tfvA6 VAL 6 HG13 0.01 0.06 0.02 -0.04 0.97 1.02 8tfvA6 VAL 6 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.89 8tfvA6 PRO 7 HA 0.01 0.14 0.68 -0.51 4.44 4.76 8tfvA6 PRO 7 HB2 0.01 0.13 0.08 -0.04 2.28 2.46 8tfvA6 PRO 7 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 8tfvA6 PRO 7 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 8tfvA6 PRO 7 HG3 0.01 0.03 -0.06 -0.04 2.03 1.97 8tfvA6 PRO 7 HD2 0.01 0.05 0.13 -0.04 3.68 3.84 8tfvA6 PRO 7 HD3 0.01 0.38 0.03 -0.04 3.65 4.03 8tfvA6 ILE 8 H 0.02 0.59 0.13 -0.55 8.25 8.44 8tfvA6 ILE 8 HA 0.04 0.12 0.71 -0.75 4.18 4.29 8tfvA6 ILE 8 HB 0.03 0.04 0.14 -0.04 1.89 2.05 8tfvA6 ILE 8 HG12 0.02 0.01 -0.19 -0.04 1.49 1.29 8tfvA6 ILE 8 HG13 0.03 -0.03 -0.01 -0.04 1.21 1.16 8tfvA6 ILE 8 HG23 0.13 -0.02 -0.21 -0.04 0.93 0.79 8tfvA6 ILE 8 HD13 0.04 -0.00 0.03 -0.04 0.88 0.91 8tfvA6 ILE 9 H 0.04 0.18 0.21 -0.55 8.25 8.14 8tfvA6 ILE 9 HA 0.06 0.24 1.04 -0.75 4.18 4.77 8tfvA6 ILE 9 HB 0.02 -0.01 0.19 -0.04 1.89 2.06 8tfvA6 ILE 9 HG12 0.02 0.03 -0.13 -0.04 1.49 1.37 8tfvA6 ILE 9 HG13 0.01 0.01 -0.02 -0.04 1.21 1.17 8tfvA6 ILE 9 HG23 0.00 -0.03 -0.15 -0.04 0.93 0.72 8tfvA6 ILE 9 HD13 0.02 0.03 -0.13 -0.04 0.88 0.76 8tfvA6 TYR 10 H 0.13 0.83 0.31 -0.55 8.29 9.00 8tfvA6 TYR 10 HA 0.00 0.15 0.85 -0.75 4.56 4.80 8tfvA6 TYR 10 HB2 0.00 -0.02 -0.15 -0.04 3.06 2.85 8tfvA6 TYR 10 HB3 0.00 -0.00 0.07 -0.04 2.98 3.00 8tfvA6 TYR 10 HD2 0.00 0.01 -0.10 -0.04 7.15 7.02 8tfvA6 TYR 10 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 8tfvA6 CYS 11 H -0.19 0.22 0.04 -0.55 8.50 8.03 8tfvA6 CYS 11 HA -0.04 0.10 0.94 -0.75 4.58 4.82 8tfvA6 CYS 11 HB2 -0.09 0.01 0.11 -0.04 2.97 2.97 8tfvA6 CYS 11 HB3 -0.05 0.00 -0.12 -0.04 2.97 2.76 8tfvA6 ASN 12 H -0.03 0.70 0.16 -0.55 8.53 8.80 8tfvA6 ASN 12 HA -0.09 0.13 0.72 -0.75 4.76 4.77 8tfvA6 ASN 12 HB2 0.02 0.09 0.09 -0.04 2.88 3.04 8tfvA6 ASN 12 HB3 0.00 -0.02 0.26 -0.04 2.79 2.99 8tfvA6 ASN 12 HD21 0.01 0.01 0.05 -0.04 7.03 7.05 8tfvA6 ASN 12 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 8tfvA6 ARG 13 H -0.08 0.45 -0.54 -0.55 8.46 7.74 8tfvA6 ARG 13 HA -0.03 0.04 0.25 -0.75 4.34 3.85 8tfvA6 ARG 13 HB2 -0.04 -0.02 0.04 -0.04 1.90 1.84 8tfvA6 ARG 13 HB3 -0.03 0.06 -0.02 -0.04 1.80 1.77 8tfvA6 ARG 13 HG2 -0.07 0.12 -0.03 -0.04 1.67 1.65 8tfvA6 ARG 13 HG3 -0.05 0.04 0.01 -0.04 1.67 1.63 8tfvA6 ARG 13 HD2 -0.04 -0.09 -0.13 -0.04 3.22 2.92 8tfvA6 ARG 13 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.13 8tfvA6 ARG 14 H -0.03 0.05 -0.42 -0.55 8.46 7.50 8tfvA6 ARG 14 HA -0.01 0.06 0.35 -0.75 4.34 3.99 8tfvA6 ARG 14 HB2 -0.01 -0.04 0.01 -0.04 1.90 1.82 8tfvA6 ARG 14 HB3 -0.01 0.05 -0.03 -0.04 1.80 1.78 8tfvA6 ARG 14 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 8tfvA6 ARG 14 HG3 -0.02 -0.07 0.03 -0.04 1.67 1.57 8tfvA6 ARG 14 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 8tfvA6 ARG 14 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.16 8tfvA6 THR 15 H -0.01 0.39 -0.19 -0.55 8.28 7.93 8tfvA6 THR 15 HA -0.00 0.20 0.83 -0.75 4.39 4.66 8tfvA6 THR 15 HB 0.00 0.01 0.14 -0.04 4.32 4.43 8tfvA6 THR 15 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 8tfvA6 GLY 16 H -0.01 0.43 -0.61 -0.55 8.43 7.69 8tfvA6 GLY 16 HA2 -0.01 -0.09 0.18 -0.51 4.01 3.58 8tfvA6 GLY 16 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.79 8tfvA6 LYS 17 H -0.01 0.28 -0.43 -0.55 8.42 7.71 8tfvA6 LYS 17 HA 0.01 0.13 0.90 -0.75 4.32 4.60 8tfvA6 LYS 17 HB2 0.01 0.32 -0.05 -0.04 1.87 2.11 8tfvA6 LYS 17 HB3 0.02 -0.11 0.08 -0.04 1.79 1.73 8tfvA6 LYS 17 HG2 0.02 0.04 -0.03 -0.04 1.46 1.45 8tfvA6 LYS 17 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 8tfvA6 LYS 17 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 8tfvA6 LYS 17 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.59 8tfvA6 LYS 17 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 8tfvA6 LYS 17 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 8tfvA6 CYS 18 H 0.01 0.22 0.12 -0.55 8.50 8.31 8tfvA6 CYS 18 HA 0.02 0.24 1.03 -0.75 4.58 5.12 8tfvA6 CYS 18 HB2 -0.01 -0.08 -0.11 -0.04 2.97 2.74 8tfvA6 CYS 18 HB3 0.01 0.06 -0.05 -0.04 2.97 2.94 8tfvA6 GLN 19 H 0.05 0.27 0.15 -0.55 8.47 8.40 8tfvA6 GLN 19 HA 0.03 0.05 0.38 -0.75 4.36 4.06 8tfvA6 GLN 19 HB2 0.04 0.16 -0.26 -0.04 2.15 2.05 8tfvA6 GLN 19 HB3 0.06 0.01 -0.17 -0.04 2.02 1.88 8tfvA6 GLN 19 HG2 0.02 0.01 0.03 -0.04 2.40 2.43 8tfvA6 GLN 19 HG3 0.02 -0.11 0.19 -0.04 2.39 2.44 8tfvA6 GLN 19 HE21 0.02 0.45 0.40 -0.04 6.97 7.80 8tfvA6 GLN 19 HE22 0.01 -0.05 0.09 -0.04 7.69 7.70 8tfvA6 ARG 20 H 0.03 0.20 0.17 -0.55 8.46 8.31 8tfvA6 ARG 20 HA 0.05 0.24 0.98 -0.75 4.34 4.85 8tfvA6 ARG 20 HB2 0.02 -0.02 0.14 -0.04 1.90 1.99 8tfvA6 ARG 20 HB3 0.02 0.06 -0.03 -0.04 1.80 1.81 8tfvA6 ARG 20 HG2 0.02 -0.09 -0.06 -0.04 1.67 1.50 8tfvA6 ARG 20 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 8tfvA6 ARG 20 HD2 0.02 0.06 -0.24 -0.04 3.22 3.02 8tfvA6 ARG 20 HD3 0.03 -0.05 -0.21 -0.04 3.22 2.95 8tfvA6 MET 21 H 0.04 0.89 0.27 -0.55 8.47 9.13 8tfvA6 MET 21 HA -0.03 0.20 0.58 -0.75 4.52 4.51 8tfvA6 MET 21 HB2 -0.04 0.02 -0.04 -0.04 2.15 2.05 8tfvA6 MET 21 HB3 -0.16 0.01 0.02 -0.04 2.03 1.86 8tfvA6 MET 21 HG2 0.06 -0.06 -0.57 -0.04 2.63 2.02 8tfvA6 MET 21 HG3 -0.21 -0.00 -0.14 -0.04 2.56 2.18 8tfvA6 MET 21 HE3 -0.15 -0.01 -0.03 -0.04 2.10 1.86