============================================================================= 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 -11.517 -20.462 -8.398 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA12 GLY 1 HA2 0.00 -0.06 0.18 -0.51 4.01 3.61 8tfvA12 GLY 1 HA3 0.00 -0.00 0.18 -0.51 4.01 3.68 8tfvA12 SER 2 H 0.00 0.09 0.05 -0.55 8.46 8.05 8tfvA12 SER 2 HA 0.00 -0.01 0.27 -0.75 4.49 3.99 8tfvA12 SER 2 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 8tfvA12 SER 2 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 8tfvA12 LYS 3 H 0.00 0.16 -0.16 -0.55 8.42 7.87 8tfvA12 LYS 3 HA 0.00 0.04 0.76 -0.75 4.32 4.37 8tfvA12 LYS 3 HB2 0.00 0.17 0.14 -0.04 1.87 2.14 8tfvA12 LYS 3 HB3 0.00 -0.07 0.07 -0.04 1.79 1.74 8tfvA12 LYS 3 HG2 0.00 -0.08 0.01 -0.04 1.46 1.35 8tfvA12 LYS 3 HG3 0.00 -0.02 0.11 -0.04 1.46 1.51 8tfvA12 LYS 3 HD2 0.00 0.09 -0.60 -0.04 1.69 1.14 8tfvA12 LYS 3 HD3 0.00 -0.06 -0.09 -0.04 1.68 1.49 8tfvA12 LYS 3 HE2 0.00 -0.08 -0.08 -0.04 2.99 2.80 8tfvA12 LYS 3 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 8tfvA12 LYS 4 H 0.00 0.17 -0.04 -0.55 8.42 8.00 8tfvA12 LYS 4 HA 0.00 0.22 0.84 -0.75 4.32 4.63 8tfvA12 LYS 4 HB2 0.00 -0.02 -0.08 -0.04 1.87 1.72 8tfvA12 LYS 4 HB3 0.00 -0.02 0.17 -0.04 1.79 1.90 8tfvA12 LYS 4 HG2 0.00 -0.01 -0.06 -0.04 1.46 1.35 8tfvA12 LYS 4 HG3 0.00 0.05 -0.01 -0.04 1.46 1.47 8tfvA12 LYS 4 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 8tfvA12 LYS 4 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 8tfvA12 LYS 4 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 8tfvA12 LYS 4 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 8tfvA12 PRO 5 HA 0.00 0.03 0.24 -0.51 4.44 4.21 8tfvA12 PRO 5 HB2 0.00 0.00 0.17 -0.04 2.28 2.42 8tfvA12 PRO 5 HB3 0.00 0.01 0.08 -0.04 2.02 2.08 8tfvA12 PRO 5 HG2 0.00 0.03 0.03 -0.04 2.03 2.06 8tfvA12 PRO 5 HG3 0.00 0.02 -0.01 -0.04 2.03 2.00 8tfvA12 PRO 5 HD2 0.00 0.10 0.10 -0.04 3.68 3.84 8tfvA12 PRO 5 HD3 0.00 0.27 -0.46 -0.04 3.65 3.42 8tfvA12 VAL 6 H 0.00 0.34 0.49 -0.55 8.24 8.52 8tfvA12 VAL 6 HA 0.01 0.15 0.94 -0.75 4.13 4.48 8tfvA12 VAL 6 HB 0.01 -0.02 0.16 -0.04 2.12 2.23 8tfvA12 VAL 6 HG13 0.01 0.05 0.01 -0.04 0.97 0.99 8tfvA12 VAL 6 HG23 0.01 0.04 -0.14 -0.04 0.95 0.82 8tfvA12 PRO 7 HA 0.01 0.17 0.69 -0.51 4.44 4.79 8tfvA12 PRO 7 HB2 0.01 -0.19 0.21 -0.04 2.28 2.28 8tfvA12 PRO 7 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 8tfvA12 PRO 7 HG2 0.02 0.02 -0.09 -0.04 2.03 1.94 8tfvA12 PRO 7 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 8tfvA12 PRO 7 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 8tfvA12 PRO 7 HD3 0.01 0.21 0.10 -0.04 3.65 3.92 8tfvA12 ILE 8 H 0.02 -0.02 0.19 -0.55 8.25 7.90 8tfvA12 ILE 8 HA 0.03 0.23 0.81 -0.75 4.18 4.50 8tfvA12 ILE 8 HB 0.05 -0.17 0.10 -0.04 1.89 1.82 8tfvA12 ILE 8 HG12 0.03 0.07 -0.24 -0.04 1.49 1.30 8tfvA12 ILE 8 HG13 0.03 0.01 -0.02 -0.04 1.21 1.19 8tfvA12 ILE 8 HG23 0.12 -0.00 -0.21 -0.04 0.93 0.80 8tfvA12 ILE 8 HD13 0.04 0.01 0.04 -0.04 0.88 0.93 8tfvA12 ILE 9 H 0.04 0.26 0.21 -0.55 8.25 8.21 8tfvA12 ILE 9 HA 0.07 0.17 1.12 -0.75 4.18 4.78 8tfvA12 ILE 9 HB 0.02 -0.00 0.14 -0.04 1.89 2.01 8tfvA12 ILE 9 HG12 0.03 -0.00 -0.21 -0.04 1.49 1.26 8tfvA12 ILE 9 HG13 0.01 0.03 -0.07 -0.04 1.21 1.14 8tfvA12 ILE 9 HG23 0.00 -0.00 -0.17 -0.04 0.93 0.72 8tfvA12 ILE 9 HD13 0.02 0.04 -0.09 -0.04 0.88 0.81 8tfvA12 TYR 10 H 0.13 0.82 0.28 -0.55 8.29 8.97 8tfvA12 TYR 10 HA 0.00 0.15 0.84 -0.75 4.56 4.80 8tfvA12 TYR 10 HB2 0.00 -0.07 -0.36 -0.04 3.06 2.59 8tfvA12 TYR 10 HB3 0.00 -0.01 -0.10 -0.04 2.98 2.83 8tfvA12 TYR 10 HD2 0.00 -0.01 -0.14 -0.04 7.15 6.96 8tfvA12 TYR 10 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 8tfvA12 CYS 11 H -0.21 0.23 0.02 -0.55 8.50 7.99 8tfvA12 CYS 11 HA -0.04 0.10 0.98 -0.75 4.58 4.87 8tfvA12 CYS 11 HB2 -0.09 -0.00 0.04 -0.04 2.97 2.87 8tfvA12 CYS 11 HB3 -0.05 0.04 -0.22 -0.04 2.97 2.70 8tfvA12 ASN 12 H -0.03 0.77 0.17 -0.55 8.53 8.89 8tfvA12 ASN 12 HA -0.09 0.07 0.67 -0.75 4.76 4.66 8tfvA12 ASN 12 HB2 0.02 0.06 0.08 -0.04 2.88 3.00 8tfvA12 ASN 12 HB3 -0.00 0.11 0.27 -0.04 2.79 3.12 8tfvA12 ASN 12 HD21 0.04 0.07 -0.00 -0.04 7.03 7.10 8tfvA12 ASN 12 HD22 0.02 -0.00 -0.01 -0.04 7.74 7.71 8tfvA12 ARG 13 H -0.08 0.36 0.02 -0.55 8.46 8.21 8tfvA12 ARG 13 HA -0.03 0.08 0.36 -0.75 4.34 4.00 8tfvA12 ARG 13 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.88 8tfvA12 ARG 13 HB3 -0.03 0.05 0.00 -0.04 1.80 1.79 8tfvA12 ARG 13 HG2 -0.08 0.12 0.02 -0.04 1.67 1.70 8tfvA12 ARG 13 HG3 -0.05 0.03 0.00 -0.04 1.67 1.62 8tfvA12 ARG 13 HD2 -0.03 0.04 -0.07 -0.04 3.22 3.11 8tfvA12 ARG 13 HD3 -0.05 -0.12 -0.41 -0.04 3.22 2.60 8tfvA12 ARG 14 H -0.03 0.07 -0.11 -0.55 8.46 7.84 8tfvA12 ARG 14 HA -0.01 0.08 0.36 -0.75 4.34 4.01 8tfvA12 ARG 14 HB2 -0.01 -0.06 0.06 -0.04 1.90 1.84 8tfvA12 ARG 14 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.81 8tfvA12 ARG 14 HG2 -0.01 0.03 0.05 -0.04 1.67 1.70 8tfvA12 ARG 14 HG3 -0.02 -0.05 0.07 -0.04 1.67 1.64 8tfvA12 ARG 14 HD2 -0.00 0.03 0.01 -0.04 3.22 3.21 8tfvA12 ARG 14 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 8tfvA12 THR 15 H -0.01 0.03 -0.39 -0.55 8.28 7.37 8tfvA12 THR 15 HA -0.00 0.22 0.78 -0.75 4.39 4.63 8tfvA12 THR 15 HB 0.00 0.03 0.13 -0.04 4.32 4.44 8tfvA12 THR 15 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.08 8tfvA12 GLY 16 H -0.01 0.50 -0.71 -0.55 8.43 7.66 8tfvA12 GLY 16 HA2 -0.01 -0.08 0.27 -0.51 4.01 3.67 8tfvA12 GLY 16 HA3 -0.01 -0.04 0.33 -0.51 4.01 3.78 8tfvA12 LYS 17 H -0.01 0.48 -0.20 -0.55 8.42 8.15 8tfvA12 LYS 17 HA 0.00 0.10 0.92 -0.75 4.32 4.59 8tfvA12 LYS 17 HB2 0.01 0.25 0.06 -0.04 1.87 2.15 8tfvA12 LYS 17 HB3 0.01 -0.14 0.13 -0.04 1.79 1.76 8tfvA12 LYS 17 HG2 0.02 0.05 -0.07 -0.04 1.46 1.42 8tfvA12 LYS 17 HG3 0.01 0.02 0.09 -0.04 1.46 1.53 8tfvA12 LYS 17 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 8tfvA12 LYS 17 HD3 0.02 -0.06 -0.05 -0.04 1.68 1.55 8tfvA12 LYS 17 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 8tfvA12 LYS 17 HE3 0.02 0.03 -0.04 -0.04 2.99 2.96 8tfvA12 CYS 18 H 0.01 0.22 0.16 -0.55 8.50 8.34 8tfvA12 CYS 18 HA 0.02 0.17 1.18 -0.75 4.58 5.20 8tfvA12 CYS 18 HB2 -0.01 -0.08 -0.11 -0.04 2.97 2.73 8tfvA12 CYS 18 HB3 0.01 0.03 -0.02 -0.04 2.97 2.95 8tfvA12 GLN 19 H 0.07 0.71 0.34 -0.55 8.47 9.04 8tfvA12 GLN 19 HA 0.04 0.11 0.61 -0.75 4.36 4.37 8tfvA12 GLN 19 HB2 0.05 0.03 -0.17 -0.04 2.15 2.02 8tfvA12 GLN 19 HB3 0.10 0.05 0.02 -0.04 2.02 2.14 8tfvA12 GLN 19 HG2 0.02 0.01 0.06 -0.04 2.40 2.46 8tfvA12 GLN 19 HG3 0.03 0.09 0.20 -0.04 2.39 2.66 8tfvA12 GLN 19 HE21 0.02 0.03 0.08 -0.04 6.97 7.06 8tfvA12 GLN 19 HE22 0.02 -0.01 0.09 -0.04 7.69 7.75 8tfvA12 ARG 20 H 0.04 0.19 0.21 -0.55 8.46 8.34 8tfvA12 ARG 20 HA 0.07 0.11 1.19 -0.75 4.34 4.96 8tfvA12 ARG 20 HB2 0.02 0.00 0.11 -0.04 1.90 1.99 8tfvA12 ARG 20 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 8tfvA12 ARG 20 HG2 0.03 0.05 -0.03 -0.04 1.67 1.68 8tfvA12 ARG 20 HG3 0.03 -0.06 -0.17 -0.04 1.67 1.42 8tfvA12 ARG 20 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 8tfvA12 ARG 20 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 8tfvA12 MET 21 H 0.05 0.75 0.19 -0.55 8.47 8.91 8tfvA12 MET 21 HA -0.05 0.22 0.60 -0.75 4.52 4.54 8tfvA12 MET 21 HB2 0.06 -0.01 -0.28 -0.04 2.15 1.87 8tfvA12 MET 21 HB3 0.02 -0.02 -0.01 -0.04 2.03 1.98 8tfvA12 MET 21 HG2 -0.26 0.05 -0.02 -0.04 2.63 2.36 8tfvA12 MET 21 HG3 -0.24 -0.00 -0.06 -0.04 2.56 2.22 8tfvA12 MET 21 HE3 -0.08 0.00 0.04 -0.04 2.10 2.02