============================================================================= 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 9.700 -15.767 -21.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA11 GLY 1 HA2 0.00 -0.07 0.16 -0.51 4.01 3.59 8tfvA11 GLY 1 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 8tfvA11 SER 2 H 0.00 0.04 0.05 -0.55 8.46 8.00 8tfvA11 SER 2 HA 0.00 0.22 0.84 -0.75 4.49 4.79 8tfvA11 SER 2 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 8tfvA11 SER 2 HB3 0.00 0.07 0.06 -0.04 3.93 4.02 8tfvA11 LYS 3 H 0.00 0.10 0.17 -0.55 8.42 8.14 8tfvA11 LYS 3 HA 0.00 0.18 0.82 -0.75 4.32 4.56 8tfvA11 LYS 3 HB2 0.00 -0.02 0.03 -0.04 1.87 1.85 8tfvA11 LYS 3 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 8tfvA11 LYS 3 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.39 8tfvA11 LYS 3 HG3 0.00 0.06 0.09 -0.04 1.46 1.57 8tfvA11 LYS 3 HD2 0.00 0.05 0.06 -0.04 1.69 1.76 8tfvA11 LYS 3 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 8tfvA11 LYS 3 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 8tfvA11 LYS 3 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 8tfvA11 LYS 4 H 0.00 0.20 0.19 -0.55 8.42 8.26 8tfvA11 LYS 4 HA 0.00 0.15 0.82 -0.75 4.32 4.54 8tfvA11 LYS 4 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 8tfvA11 LYS 4 HB3 0.00 0.15 0.09 -0.04 1.79 2.00 8tfvA11 LYS 4 HG2 0.00 0.03 -0.03 -0.04 1.46 1.43 8tfvA11 LYS 4 HG3 0.00 -0.07 -0.67 -0.04 1.46 0.69 8tfvA11 LYS 4 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 8tfvA11 LYS 4 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 8tfvA11 LYS 4 HE2 0.00 -0.03 -0.10 -0.04 2.99 2.82 8tfvA11 LYS 4 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 8tfvA11 PRO 5 HA 0.00 0.13 0.69 -0.51 4.44 4.75 8tfvA11 PRO 5 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 8tfvA11 PRO 5 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 8tfvA11 PRO 5 HG2 0.00 0.03 -0.01 -0.04 2.03 2.02 8tfvA11 PRO 5 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 8tfvA11 PRO 5 HD2 0.00 0.10 0.25 -0.04 3.68 3.99 8tfvA11 PRO 5 HD3 0.00 0.15 0.13 -0.04 3.65 3.89 8tfvA11 VAL 6 H 0.00 0.12 0.05 -0.55 8.24 7.87 8tfvA11 VAL 6 HA 0.01 0.27 0.86 -0.75 4.13 4.51 8tfvA11 VAL 6 HB 0.01 -0.04 0.21 -0.04 2.12 2.26 8tfvA11 VAL 6 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.91 8tfvA11 VAL 6 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 8tfvA11 PRO 7 HA 0.01 0.10 0.40 -0.51 4.44 4.44 8tfvA11 PRO 7 HB2 0.01 0.03 0.14 -0.04 2.28 2.42 8tfvA11 PRO 7 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 8tfvA11 PRO 7 HG2 0.01 0.01 0.03 -0.04 2.03 2.05 8tfvA11 PRO 7 HG3 0.01 0.05 0.01 -0.04 2.03 2.06 8tfvA11 PRO 7 HD2 0.01 0.11 0.04 -0.04 3.68 3.80 8tfvA11 PRO 7 HD3 0.01 0.23 -0.30 -0.04 3.65 3.54 8tfvA11 ILE 8 H 0.02 0.59 0.23 -0.55 8.25 8.54 8tfvA11 ILE 8 HA 0.04 0.01 0.30 -0.75 4.18 3.77 8tfvA11 ILE 8 HB 0.04 -0.12 0.15 -0.04 1.89 1.92 8tfvA11 ILE 8 HG12 0.03 0.06 0.06 -0.04 1.49 1.59 8tfvA11 ILE 8 HG13 0.04 0.00 0.08 -0.04 1.21 1.29 8tfvA11 ILE 8 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.84 8tfvA11 ILE 8 HD13 0.04 -0.00 0.06 -0.04 0.88 0.93 8tfvA11 ILE 9 H 0.04 0.10 0.22 -0.55 8.25 8.07 8tfvA11 ILE 9 HA 0.07 0.20 1.07 -0.75 4.18 4.76 8tfvA11 ILE 9 HB 0.02 -0.05 0.16 -0.04 1.89 1.97 8tfvA11 ILE 9 HG12 0.03 0.09 -0.02 -0.04 1.49 1.54 8tfvA11 ILE 9 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 8tfvA11 ILE 9 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 8tfvA11 ILE 9 HD13 0.02 0.05 -0.03 -0.04 0.88 0.88 8tfvA11 TYR 10 H 0.12 0.88 0.29 -0.55 8.29 9.03 8tfvA11 TYR 10 HA 0.00 0.14 0.87 -0.75 4.56 4.81 8tfvA11 TYR 10 HB2 0.00 -0.04 -0.40 -0.04 3.06 2.58 8tfvA11 TYR 10 HB3 0.00 -0.02 -0.14 -0.04 2.98 2.78 8tfvA11 TYR 10 HD2 0.00 0.02 -0.15 -0.04 7.15 6.98 8tfvA11 TYR 10 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.75 8tfvA11 CYS 11 H -0.30 0.23 0.07 -0.55 8.50 7.95 8tfvA11 CYS 11 HA -0.05 0.22 1.04 -0.75 4.58 5.03 8tfvA11 CYS 11 HB2 -0.10 -0.01 0.07 -0.04 2.97 2.89 8tfvA11 CYS 11 HB3 -0.06 -0.01 -0.17 -0.04 2.97 2.70 8tfvA11 ASN 12 H -0.04 0.91 0.11 -0.55 8.53 8.97 8tfvA11 ASN 12 HA -0.09 0.15 0.81 -0.75 4.76 4.88 8tfvA11 ASN 12 HB2 0.02 0.09 0.03 -0.04 2.88 2.97 8tfvA11 ASN 12 HB3 0.00 0.02 0.20 -0.04 2.79 2.97 8tfvA11 ASN 12 HD21 0.01 0.05 0.04 -0.04 7.03 7.08 8tfvA11 ASN 12 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 8tfvA11 ARG 13 H -0.07 0.43 -0.38 -0.55 8.46 7.88 8tfvA11 ARG 13 HA -0.03 0.04 0.26 -0.75 4.34 3.86 8tfvA11 ARG 13 HB2 -0.04 -0.00 0.03 -0.04 1.90 1.85 8tfvA11 ARG 13 HB3 -0.03 0.06 -0.00 -0.04 1.80 1.79 8tfvA11 ARG 13 HG2 -0.07 0.08 -0.03 -0.04 1.67 1.61 8tfvA11 ARG 13 HG3 -0.04 0.04 -0.00 -0.04 1.67 1.63 8tfvA11 ARG 13 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.16 8tfvA11 ARG 13 HD3 -0.04 -0.09 -0.16 -0.04 3.22 2.90 8tfvA11 ARG 14 H -0.03 0.02 -0.50 -0.55 8.46 7.40 8tfvA11 ARG 14 HA -0.01 0.06 0.33 -0.75 4.34 3.97 8tfvA11 ARG 14 HB2 -0.01 -0.05 0.01 -0.04 1.90 1.82 8tfvA11 ARG 14 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 8tfvA11 ARG 14 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 8tfvA11 ARG 14 HG3 -0.02 -0.08 0.03 -0.04 1.67 1.55 8tfvA11 ARG 14 HD2 -0.01 0.02 0.01 -0.04 3.22 3.20 8tfvA11 ARG 14 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 8tfvA11 THR 15 H -0.01 0.32 -0.22 -0.55 8.28 7.82 8tfvA11 THR 15 HA -0.00 0.19 0.80 -0.75 4.39 4.63 8tfvA11 THR 15 HB 0.00 0.01 0.13 -0.04 4.32 4.43 8tfvA11 THR 15 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.06 8tfvA11 GLY 16 H -0.01 0.48 -0.69 -0.55 8.43 7.67 8tfvA11 GLY 16 HA2 -0.01 -0.12 0.20 -0.51 4.01 3.57 8tfvA11 GLY 16 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 8tfvA11 LYS 17 H -0.01 0.22 -0.41 -0.55 8.42 7.66 8tfvA11 LYS 17 HA 0.00 0.12 0.93 -0.75 4.32 4.62 8tfvA11 LYS 17 HB2 0.01 0.26 -0.02 -0.04 1.87 2.07 8tfvA11 LYS 17 HB3 0.01 -0.12 0.08 -0.04 1.79 1.72 8tfvA11 LYS 17 HG2 0.02 -0.00 -0.21 -0.04 1.46 1.23 8tfvA11 LYS 17 HG3 0.01 0.01 0.11 -0.04 1.46 1.55 8tfvA11 LYS 17 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 8tfvA11 LYS 17 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 8tfvA11 LYS 17 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 8tfvA11 LYS 17 HE3 0.01 0.11 0.01 -0.04 2.99 3.07 8tfvA11 CYS 18 H 0.01 0.23 0.17 -0.55 8.50 8.36 8tfvA11 CYS 18 HA 0.02 0.22 1.12 -0.75 4.58 5.18 8tfvA11 CYS 18 HB2 0.01 0.02 0.03 -0.04 2.97 2.99 8tfvA11 CYS 18 HB3 0.01 0.08 0.02 -0.04 2.97 3.05 8tfvA11 GLN 19 H 0.06 0.70 0.38 -0.55 8.47 9.06 8tfvA11 GLN 19 HA 0.03 0.09 0.53 -0.75 4.36 4.26 8tfvA11 GLN 19 HB2 0.04 -0.01 0.18 -0.04 2.15 2.32 8tfvA11 GLN 19 HB3 0.04 0.06 -0.07 -0.04 2.02 2.01 8tfvA11 GLN 19 HG2 0.12 0.08 -0.02 -0.04 2.40 2.54 8tfvA11 GLN 19 HG3 0.14 0.03 -0.15 -0.04 2.39 2.36 8tfvA11 GLN 19 HE21 0.10 0.02 -0.15 -0.04 6.97 6.90 8tfvA11 GLN 19 HE22 0.07 -0.02 -0.09 -0.04 7.69 7.62 8tfvA11 ARG 20 H 0.04 0.24 0.23 -0.55 8.46 8.41 8tfvA11 ARG 20 HA 0.08 0.06 1.16 -0.75 4.34 4.89 8tfvA11 ARG 20 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 8tfvA11 ARG 20 HB3 0.03 0.09 0.03 -0.04 1.80 1.90 8tfvA11 ARG 20 HG2 0.04 0.03 -0.04 -0.04 1.67 1.66 8tfvA11 ARG 20 HG3 0.03 -0.13 -0.34 -0.04 1.67 1.19 8tfvA11 ARG 20 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.09 8tfvA11 ARG 20 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 8tfvA11 MET 21 H 0.05 0.87 0.08 -0.55 8.47 8.92 8tfvA11 MET 21 HA -0.05 0.17 0.56 -0.75 4.52 4.44 8tfvA11 MET 21 HB2 -0.09 -0.02 -0.27 -0.04 2.15 1.73 8tfvA11 MET 21 HB3 0.02 0.02 -0.06 -0.04 2.03 1.96 8tfvA11 MET 21 HG2 -0.22 0.02 0.00 -0.04 2.63 2.40 8tfvA11 MET 21 HG3 -0.27 -0.01 -0.04 -0.04 2.56 2.20 8tfvA11 MET 21 HE3 -0.06 0.00 0.02 -0.04 2.10 2.02