============================================================================= 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 -11.170 -11.883 6.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA8 GLY 1 HA2 -0.00 -0.06 0.18 -0.51 4.01 3.62 8tfvA8 GLY 1 HA3 -0.00 -0.01 0.20 -0.51 4.01 3.69 8tfvA8 SER 2 H -0.00 0.10 0.14 -0.55 8.46 8.15 8tfvA8 SER 2 HA 0.00 0.22 0.79 -0.75 4.49 4.75 8tfvA8 SER 2 HB2 0.00 0.07 -0.04 -0.04 3.95 3.94 8tfvA8 SER 2 HB3 0.00 -0.01 0.05 -0.04 3.93 3.94 8tfvA8 LYS 3 H 0.00 0.13 0.07 -0.55 8.42 8.07 8tfvA8 LYS 3 HA -0.00 0.23 0.82 -0.75 4.32 4.61 8tfvA8 LYS 3 HB2 -0.00 0.02 -0.08 -0.04 1.87 1.77 8tfvA8 LYS 3 HB3 -0.00 -0.01 0.16 -0.04 1.79 1.89 8tfvA8 LYS 3 HG2 -0.00 -0.01 0.13 -0.04 1.46 1.53 8tfvA8 LYS 3 HG3 -0.00 0.04 0.06 -0.04 1.46 1.52 8tfvA8 LYS 3 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.66 8tfvA8 LYS 3 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 8tfvA8 LYS 3 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 8tfvA8 LYS 3 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 8tfvA8 LYS 4 H -0.00 0.18 -0.08 -0.55 8.42 7.96 8tfvA8 LYS 4 HA 0.00 0.21 0.75 -0.75 4.32 4.53 8tfvA8 LYS 4 HB2 0.00 -0.09 -0.03 -0.04 1.87 1.72 8tfvA8 LYS 4 HB3 0.00 0.06 -0.12 -0.04 1.79 1.69 8tfvA8 LYS 4 HG2 0.00 0.05 0.05 -0.04 1.46 1.53 8tfvA8 LYS 4 HG3 0.00 -0.03 -0.15 -0.04 1.46 1.25 8tfvA8 LYS 4 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 8tfvA8 LYS 4 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 8tfvA8 LYS 4 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 8tfvA8 LYS 4 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 8tfvA8 PRO 5 HA -0.00 0.10 0.49 -0.51 4.44 4.53 8tfvA8 PRO 5 HB2 0.00 0.02 0.18 -0.04 2.28 2.44 8tfvA8 PRO 5 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 8tfvA8 PRO 5 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 8tfvA8 PRO 5 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 8tfvA8 PRO 5 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 8tfvA8 PRO 5 HD3 0.00 0.16 0.14 -0.04 3.65 3.90 8tfvA8 VAL 6 H -0.00 0.63 0.05 -0.55 8.24 8.37 8tfvA8 VAL 6 HA 0.00 0.17 0.84 -0.75 4.13 4.39 8tfvA8 VAL 6 HB 0.00 -0.01 0.16 -0.04 2.12 2.23 8tfvA8 VAL 6 HG13 0.00 0.04 -0.03 -0.04 0.97 0.95 8tfvA8 VAL 6 HG23 0.00 -0.03 -0.24 -0.04 0.95 0.64 8tfvA8 PRO 7 HA -0.00 0.13 0.56 -0.51 4.44 4.62 8tfvA8 PRO 7 HB2 0.00 -0.05 0.08 -0.04 2.28 2.27 8tfvA8 PRO 7 HB3 -0.00 0.04 0.04 -0.04 2.02 2.06 8tfvA8 PRO 7 HG2 0.01 0.00 -0.10 -0.04 2.03 1.89 8tfvA8 PRO 7 HG3 0.00 0.05 -0.01 -0.04 2.03 2.03 8tfvA8 PRO 7 HD2 0.00 0.07 0.19 -0.04 3.68 3.91 8tfvA8 PRO 7 HD3 0.00 0.32 -0.10 -0.04 3.65 3.83 8tfvA8 ILE 8 H -0.01 0.10 0.10 -0.55 8.25 7.89 8tfvA8 ILE 8 HA 0.01 0.19 0.77 -0.75 4.18 4.39 8tfvA8 ILE 8 HB -0.04 -0.09 0.15 -0.04 1.89 1.87 8tfvA8 ILE 8 HG12 -0.02 -0.00 -0.24 -0.04 1.49 1.19 8tfvA8 ILE 8 HG13 -0.04 -0.02 -0.00 -0.04 1.21 1.11 8tfvA8 ILE 8 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.65 8tfvA8 ILE 8 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 8tfvA8 ILE 9 H 0.03 0.21 0.17 -0.55 8.25 8.11 8tfvA8 ILE 9 HA 0.06 0.16 0.89 -0.75 4.18 4.54 8tfvA8 ILE 9 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 8tfvA8 ILE 9 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.37 8tfvA8 ILE 9 HG13 0.02 -0.00 -0.02 -0.04 1.21 1.17 8tfvA8 ILE 9 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.69 8tfvA8 ILE 9 HD13 0.03 0.06 -0.06 -0.04 0.88 0.87 8tfvA8 TYR 10 H 0.13 0.79 0.33 -0.55 8.29 8.99 8tfvA8 TYR 10 HA 0.00 0.13 0.87 -0.75 4.56 4.81 8tfvA8 TYR 10 HB2 0.00 -0.11 -0.20 -0.04 3.06 2.70 8tfvA8 TYR 10 HB3 0.00 0.22 -0.07 -0.04 2.98 3.09 8tfvA8 TYR 10 HD2 0.00 0.09 -0.00 -0.04 7.15 7.20 8tfvA8 TYR 10 HE2 0.00 0.00 -0.03 -0.04 6.85 6.79 8tfvA8 CYS 11 H -0.08 0.24 0.12 -0.55 8.50 8.24 8tfvA8 CYS 11 HA -0.10 0.24 1.01 -0.75 4.58 4.99 8tfvA8 CYS 11 HB2 -0.04 -0.01 0.05 -0.04 2.97 2.92 8tfvA8 CYS 11 HB3 -0.05 -0.00 -0.18 -0.04 2.97 2.69 8tfvA8 ASN 12 H -0.13 0.93 0.13 -0.55 8.53 8.91 8tfvA8 ASN 12 HA -0.19 0.15 0.75 -0.75 4.76 4.72 8tfvA8 ASN 12 HB2 -0.18 0.09 0.04 -0.04 2.88 2.78 8tfvA8 ASN 12 HB3 -0.09 0.04 0.19 -0.04 2.79 2.89 8tfvA8 ASN 12 HD21 -0.05 0.07 0.05 -0.04 7.03 7.06 8tfvA8 ASN 12 HD22 -0.04 0.08 -0.00 -0.04 7.74 7.73 8tfvA8 ARG 13 H -0.09 0.45 -0.27 -0.55 8.46 8.00 8tfvA8 ARG 13 HA -0.04 0.04 0.25 -0.75 4.34 3.84 8tfvA8 ARG 13 HB2 -0.04 0.00 0.09 -0.04 1.90 1.91 8tfvA8 ARG 13 HB3 -0.03 0.07 -0.06 -0.04 1.80 1.74 8tfvA8 ARG 13 HG2 -0.02 0.04 0.00 -0.04 1.67 1.65 8tfvA8 ARG 13 HG3 -0.02 0.03 0.01 -0.04 1.67 1.64 8tfvA8 ARG 13 HD2 -0.04 -0.15 -0.23 -0.04 3.22 2.76 8tfvA8 ARG 13 HD3 -0.04 0.11 -0.05 -0.04 3.22 3.20 8tfvA8 ARG 14 H -0.05 0.02 -0.55 -0.55 8.46 7.32 8tfvA8 ARG 14 HA -0.02 0.06 0.35 -0.75 4.34 3.97 8tfvA8 ARG 14 HB2 -0.05 -0.06 0.02 -0.04 1.90 1.77 8tfvA8 ARG 14 HB3 -0.03 0.06 -0.02 -0.04 1.80 1.78 8tfvA8 ARG 14 HG2 -0.02 0.04 0.02 -0.04 1.67 1.67 8tfvA8 ARG 14 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.61 8tfvA8 ARG 14 HD2 -0.02 0.03 0.01 -0.04 3.22 3.20 8tfvA8 ARG 14 HD3 -0.04 -0.05 0.02 -0.04 3.22 3.10 8tfvA8 THR 15 H -0.04 0.33 -0.14 -0.55 8.28 7.88 8tfvA8 THR 15 HA -0.02 0.19 0.79 -0.75 4.39 4.60 8tfvA8 THR 15 HB -0.02 0.01 0.13 -0.04 4.32 4.40 8tfvA8 THR 15 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 8tfvA8 GLY 16 H -0.03 0.50 -0.74 -0.55 8.43 7.62 8tfvA8 GLY 16 HA2 -0.03 -0.14 0.13 -0.51 4.01 3.45 8tfvA8 GLY 16 HA3 -0.02 -0.00 0.29 -0.51 4.01 3.77 8tfvA8 LYS 17 H -0.05 0.14 -0.42 -0.55 8.42 7.54 8tfvA8 LYS 17 HA -0.02 0.14 0.94 -0.75 4.32 4.62 8tfvA8 LYS 17 HB2 -0.02 0.30 -0.01 -0.04 1.87 2.09 8tfvA8 LYS 17 HB3 -0.04 -0.13 0.05 -0.04 1.79 1.63 8tfvA8 LYS 17 HG2 -0.01 0.09 -0.05 -0.04 1.46 1.44 8tfvA8 LYS 17 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 8tfvA8 LYS 17 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 8tfvA8 LYS 17 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.47 8tfvA8 LYS 17 HE2 -0.00 0.08 -0.04 -0.04 2.99 2.99 8tfvA8 LYS 17 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 8tfvA8 CYS 18 H -0.02 0.22 0.15 -0.55 8.50 8.31 8tfvA8 CYS 18 HA -0.03 0.19 1.14 -0.75 4.58 5.12 8tfvA8 CYS 18 HB2 -0.00 0.01 0.02 -0.04 2.97 2.95 8tfvA8 CYS 18 HB3 0.01 0.11 0.03 -0.04 2.97 3.07 8tfvA8 GLN 19 H 0.03 0.81 0.43 -0.55 8.47 9.19 8tfvA8 GLN 19 HA 0.02 0.08 0.61 -0.75 4.36 4.32 8tfvA8 GLN 19 HB2 0.03 -0.06 -0.22 -0.04 2.15 1.86 8tfvA8 GLN 19 HB3 0.07 0.26 -0.12 -0.04 2.02 2.19 8tfvA8 GLN 19 HG2 0.03 -0.00 0.02 -0.04 2.40 2.41 8tfvA8 GLN 19 HG3 0.03 -0.09 0.16 -0.04 2.39 2.45 8tfvA8 GLN 19 HE21 0.01 -0.05 0.16 -0.04 6.97 7.05 8tfvA8 GLN 19 HE22 0.01 -0.03 0.08 -0.04 7.69 7.71 8tfvA8 ARG 20 H 0.04 0.26 0.21 -0.55 8.46 8.41 8tfvA8 ARG 20 HA 0.05 0.14 1.04 -0.75 4.34 4.81 8tfvA8 ARG 20 HB2 0.02 0.01 0.11 -0.04 1.90 1.99 8tfvA8 ARG 20 HB3 0.02 0.00 0.04 -0.04 1.80 1.82 8tfvA8 ARG 20 HG2 0.02 -0.04 0.06 -0.04 1.67 1.67 8tfvA8 ARG 20 HG3 0.02 0.02 0.01 -0.04 1.67 1.67 8tfvA8 ARG 20 HD2 0.03 0.07 -0.38 -0.04 3.22 2.89 8tfvA8 ARG 20 HD3 0.02 0.02 -0.16 -0.04 3.22 3.05 8tfvA8 MET 21 H 0.05 0.63 0.19 -0.55 8.47 8.80 8tfvA8 MET 21 HA -0.07 0.06 0.16 -0.75 4.52 3.92 8tfvA8 MET 21 HB2 0.02 0.24 0.30 -0.04 2.15 2.67 8tfvA8 MET 21 HB3 -0.03 -0.01 0.09 -0.04 2.03 2.04 8tfvA8 MET 21 HG2 -0.03 -0.01 -0.01 -0.04 2.63 2.54 8tfvA8 MET 21 HG3 0.00 -0.07 -0.38 -0.04 2.56 2.07 8tfvA8 MET 21 HE3 -0.03 -0.00 0.01 -0.04 2.10 2.04