============================================================================= 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 -8.903 7.743 11.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA7 GLY 1 HA2 0.01 -0.04 0.19 -0.51 4.01 3.66 8tfvA7 GLY 1 HA3 0.00 -0.05 0.22 -0.51 4.01 3.67 8tfvA7 SER 2 H 0.01 0.12 0.14 -0.55 8.46 8.18 8tfvA7 SER 2 HA 0.00 0.16 0.90 -0.75 4.49 4.80 8tfvA7 SER 2 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 8tfvA7 SER 2 HB3 0.00 -0.02 0.11 -0.04 3.93 3.98 8tfvA7 LYS 3 H 0.00 0.13 0.19 -0.55 8.42 8.19 8tfvA7 LYS 3 HA 0.01 0.18 0.87 -0.75 4.32 4.63 8tfvA7 LYS 3 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 8tfvA7 LYS 3 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 8tfvA7 LYS 3 HG2 0.00 -0.01 -0.09 -0.04 1.46 1.32 8tfvA7 LYS 3 HG3 0.00 0.01 -0.07 -0.04 1.46 1.37 8tfvA7 LYS 3 HD2 0.00 -0.00 0.00 -0.04 1.69 1.65 8tfvA7 LYS 3 HD3 0.00 -0.01 0.04 -0.04 1.68 1.68 8tfvA7 LYS 3 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 8tfvA7 LYS 3 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 8tfvA7 LYS 4 H 0.01 0.29 0.27 -0.55 8.42 8.43 8tfvA7 LYS 4 HA 0.00 0.17 0.72 -0.75 4.32 4.45 8tfvA7 LYS 4 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 8tfvA7 LYS 4 HB3 0.00 0.02 -0.02 -0.04 1.79 1.76 8tfvA7 LYS 4 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 8tfvA7 LYS 4 HG3 0.00 0.13 -0.41 -0.04 1.46 1.15 8tfvA7 LYS 4 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 8tfvA7 LYS 4 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.57 8tfvA7 LYS 4 HE2 0.01 0.02 -0.22 -0.04 2.99 2.75 8tfvA7 LYS 4 HE3 0.01 0.01 -0.08 -0.04 2.99 2.89 8tfvA7 PRO 5 HA 0.00 0.13 0.63 -0.51 4.44 4.69 8tfvA7 PRO 5 HB2 0.00 0.02 0.22 -0.04 2.28 2.48 8tfvA7 PRO 5 HB3 0.00 0.02 0.13 -0.04 2.02 2.12 8tfvA7 PRO 5 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 8tfvA7 PRO 5 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 8tfvA7 PRO 5 HD2 0.00 0.10 0.18 -0.04 3.68 3.93 8tfvA7 PRO 5 HD3 0.00 0.14 0.13 -0.04 3.65 3.88 8tfvA7 VAL 6 H 0.00 0.58 -0.79 -0.55 8.24 7.48 8tfvA7 VAL 6 HA 0.01 0.13 0.68 -0.75 4.13 4.19 8tfvA7 VAL 6 HB 0.01 -0.03 -0.06 -0.04 2.12 2.00 8tfvA7 VAL 6 HG13 0.01 0.05 0.02 -0.04 0.97 1.01 8tfvA7 VAL 6 HG23 0.00 -0.02 -0.29 -0.04 0.95 0.60 8tfvA7 PRO 7 HA 0.01 0.13 0.67 -0.51 4.44 4.74 8tfvA7 PRO 7 HB2 0.01 -0.00 0.09 -0.04 2.28 2.34 8tfvA7 PRO 7 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 8tfvA7 PRO 7 HG2 0.01 0.02 -0.07 -0.04 2.03 1.95 8tfvA7 PRO 7 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 8tfvA7 PRO 7 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 8tfvA7 PRO 7 HD3 0.01 0.16 0.07 -0.04 3.65 3.84 8tfvA7 ILE 8 H 0.02 0.09 0.18 -0.55 8.25 7.99 8tfvA7 ILE 8 HA 0.03 0.21 0.81 -0.75 4.18 4.48 8tfvA7 ILE 8 HB 0.04 -0.07 0.11 -0.04 1.89 1.93 8tfvA7 ILE 8 HG12 0.03 0.06 -0.26 -0.04 1.49 1.28 8tfvA7 ILE 8 HG13 0.03 0.01 -0.01 -0.04 1.21 1.20 8tfvA7 ILE 8 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.84 8tfvA7 ILE 8 HD13 0.04 0.01 0.05 -0.04 0.88 0.93 8tfvA7 ILE 9 H 0.05 0.21 0.21 -0.55 8.25 8.17 8tfvA7 ILE 9 HA 0.07 0.22 1.05 -0.75 4.18 4.76 8tfvA7 ILE 9 HB 0.02 -0.01 0.15 -0.04 1.89 2.02 8tfvA7 ILE 9 HG12 0.03 -0.01 -0.14 -0.04 1.49 1.32 8tfvA7 ILE 9 HG13 0.02 0.01 -0.04 -0.04 1.21 1.16 8tfvA7 ILE 9 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.70 8tfvA7 ILE 9 HD13 0.02 0.06 -0.11 -0.04 0.88 0.82 8tfvA7 TYR 10 H 0.12 0.86 0.25 -0.55 8.29 8.97 8tfvA7 TYR 10 HA 0.00 0.17 0.84 -0.75 4.56 4.82 8tfvA7 TYR 10 HB2 0.00 -0.10 -0.22 -0.04 3.06 2.70 8tfvA7 TYR 10 HB3 0.00 -0.01 0.02 -0.04 2.98 2.95 8tfvA7 TYR 10 HD2 0.00 0.02 -0.11 -0.04 7.15 7.02 8tfvA7 TYR 10 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 8tfvA7 CYS 11 H -0.20 0.25 0.06 -0.55 8.50 8.06 8tfvA7 CYS 11 HA -0.03 0.15 1.05 -0.75 4.58 5.00 8tfvA7 CYS 11 HB2 -0.08 0.00 0.11 -0.04 2.97 2.97 8tfvA7 CYS 11 HB3 -0.04 0.02 -0.11 -0.04 2.97 2.79 8tfvA7 ASN 12 H -0.03 0.85 0.19 -0.55 8.53 9.00 8tfvA7 ASN 12 HA -0.09 0.14 0.71 -0.75 4.76 4.76 8tfvA7 ASN 12 HB2 0.01 0.07 0.06 -0.04 2.88 2.98 8tfvA7 ASN 12 HB3 0.00 0.03 0.22 -0.04 2.79 3.00 8tfvA7 ASN 12 HD21 0.01 0.03 0.04 -0.04 7.03 7.07 8tfvA7 ASN 12 HD22 0.00 0.06 -0.01 -0.04 7.74 7.75 8tfvA7 ARG 13 H -0.07 0.48 -0.38 -0.55 8.46 7.95 8tfvA7 ARG 13 HA -0.02 0.04 0.26 -0.75 4.34 3.86 8tfvA7 ARG 13 HB2 -0.04 0.00 0.09 -0.04 1.90 1.91 8tfvA7 ARG 13 HB3 -0.03 0.07 -0.06 -0.04 1.80 1.74 8tfvA7 ARG 13 HG2 -0.03 0.04 0.01 -0.04 1.67 1.65 8tfvA7 ARG 13 HG3 -0.02 0.03 0.01 -0.04 1.67 1.64 8tfvA7 ARG 13 HD2 -0.04 -0.09 -0.15 -0.04 3.22 2.90 8tfvA7 ARG 13 HD3 -0.06 0.16 -0.06 -0.04 3.22 3.22 8tfvA7 ARG 14 H -0.03 0.04 -0.44 -0.55 8.46 7.47 8tfvA7 ARG 14 HA -0.01 0.05 0.34 -0.75 4.34 3.97 8tfvA7 ARG 14 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.89 8tfvA7 ARG 14 HB3 -0.01 -0.02 0.01 -0.04 1.80 1.74 8tfvA7 ARG 14 HG2 -0.00 0.05 -0.20 -0.04 1.67 1.48 8tfvA7 ARG 14 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.65 8tfvA7 ARG 14 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.14 8tfvA7 ARG 14 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 8tfvA7 THR 15 H -0.01 0.42 -0.18 -0.55 8.28 7.96 8tfvA7 THR 15 HA -0.00 0.19 0.82 -0.75 4.39 4.65 8tfvA7 THR 15 HB 0.00 0.00 0.13 -0.04 4.32 4.42 8tfvA7 THR 15 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 8tfvA7 GLY 16 H -0.01 0.56 -0.48 -0.55 8.43 7.96 8tfvA7 GLY 16 HA2 -0.01 -0.11 0.15 -0.51 4.01 3.53 8tfvA7 GLY 16 HA3 -0.01 -0.00 0.30 -0.51 4.01 3.79 8tfvA7 LYS 17 H -0.00 0.18 -0.41 -0.55 8.42 7.63 8tfvA7 LYS 17 HA 0.01 0.13 0.88 -0.75 4.32 4.58 8tfvA7 LYS 17 HB2 0.01 0.32 -0.06 -0.04 1.87 2.10 8tfvA7 LYS 17 HB3 0.02 -0.12 0.07 -0.04 1.79 1.71 8tfvA7 LYS 17 HG2 0.02 0.00 -0.06 -0.04 1.46 1.38 8tfvA7 LYS 17 HG3 0.01 0.03 0.12 -0.04 1.46 1.58 8tfvA7 LYS 17 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 8tfvA7 LYS 17 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.59 8tfvA7 LYS 17 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 8tfvA7 LYS 17 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 8tfvA7 CYS 18 H 0.01 0.25 0.15 -0.55 8.50 8.36 8tfvA7 CYS 18 HA 0.03 0.27 1.06 -0.75 4.58 5.19 8tfvA7 CYS 18 HB2 -0.00 -0.11 -0.12 -0.04 2.97 2.70 8tfvA7 CYS 18 HB3 0.01 0.04 -0.04 -0.04 2.97 2.94 8tfvA7 GLN 19 H 0.07 0.49 0.27 -0.55 8.47 8.75 8tfvA7 GLN 19 HA 0.03 0.10 0.51 -0.75 4.36 4.24 8tfvA7 GLN 19 HB2 0.04 0.07 0.13 -0.04 2.15 2.35 8tfvA7 GLN 19 HB3 0.04 0.11 0.02 -0.04 2.02 2.15 8tfvA7 GLN 19 HG2 0.14 0.06 -0.04 -0.04 2.40 2.52 8tfvA7 GLN 19 HG3 0.07 0.04 -0.15 -0.04 2.39 2.31 8tfvA7 GLN 19 HE21 0.03 0.03 -0.10 -0.04 6.97 6.89 8tfvA7 GLN 19 HE22 0.04 -0.01 -0.16 -0.04 7.69 7.53 8tfvA7 ARG 20 H 0.03 0.29 0.23 -0.55 8.46 8.45 8tfvA7 ARG 20 HA 0.05 0.20 1.12 -0.75 4.34 4.96 8tfvA7 ARG 20 HB2 0.01 0.01 0.15 -0.04 1.90 2.03 8tfvA7 ARG 20 HB3 0.02 0.03 0.02 -0.04 1.80 1.83 8tfvA7 ARG 20 HG2 0.02 -0.09 -0.18 -0.04 1.67 1.39 8tfvA7 ARG 20 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 8tfvA7 ARG 20 HD2 0.01 0.01 -0.10 -0.04 3.22 3.11 8tfvA7 ARG 20 HD3 0.02 0.05 -0.20 -0.04 3.22 3.05 8tfvA7 MET 21 H 0.04 0.82 0.23 -0.55 8.47 9.02 8tfvA7 MET 21 HA -0.03 0.04 0.13 -0.75 4.52 3.91 8tfvA7 MET 21 HB2 -0.02 0.14 -0.08 -0.04 2.15 2.15 8tfvA7 MET 21 HB3 -0.04 0.03 0.07 -0.04 2.03 2.04 8tfvA7 MET 21 HG2 -0.01 -0.02 0.10 -0.04 2.63 2.66 8tfvA7 MET 21 HG3 0.00 -0.04 -0.01 -0.04 2.56 2.48 8tfvA7 MET 21 HE3 -0.02 0.01 0.02 -0.04 2.10 2.08