============================================================================= 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 10.262 -24.259 -4.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA4 GLY 1 HA2 -0.00 -0.08 0.16 -0.51 4.01 3.59 8tfvA4 GLY 1 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.65 8tfvA4 SER 2 H -0.00 0.03 0.09 -0.55 8.46 8.03 8tfvA4 SER 2 HA 0.00 0.19 0.78 -0.75 4.49 4.70 8tfvA4 SER 2 HB2 0.00 0.03 0.12 -0.04 3.95 4.06 8tfvA4 SER 2 HB3 0.00 0.01 0.01 -0.04 3.93 3.92 8tfvA4 LYS 3 H 0.00 0.22 0.20 -0.55 8.42 8.28 8tfvA4 LYS 3 HA 0.00 0.17 0.80 -0.75 4.32 4.54 8tfvA4 LYS 3 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 8tfvA4 LYS 3 HB3 0.00 -0.01 0.01 -0.04 1.79 1.76 8tfvA4 LYS 3 HG2 0.00 0.10 -0.20 -0.04 1.46 1.32 8tfvA4 LYS 3 HG3 0.00 -0.07 -0.45 -0.04 1.46 0.90 8tfvA4 LYS 3 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.59 8tfvA4 LYS 3 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 8tfvA4 LYS 3 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 8tfvA4 LYS 3 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 8tfvA4 LYS 4 H 0.00 0.18 -0.05 -0.55 8.42 7.99 8tfvA4 LYS 4 HA 0.00 0.18 0.80 -0.75 4.32 4.55 8tfvA4 LYS 4 HB2 0.00 0.01 -0.20 -0.04 1.87 1.64 8tfvA4 LYS 4 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 8tfvA4 LYS 4 HG2 0.00 0.04 -0.27 -0.04 1.46 1.20 8tfvA4 LYS 4 HG3 0.00 -0.01 0.04 -0.04 1.46 1.46 8tfvA4 LYS 4 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.58 8tfvA4 LYS 4 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 8tfvA4 LYS 4 HE2 0.01 0.06 0.09 -0.04 2.99 3.11 8tfvA4 LYS 4 HE3 0.01 0.01 0.05 -0.04 2.99 3.01 8tfvA4 PRO 5 HA 0.00 0.05 0.37 -0.51 4.44 4.35 8tfvA4 PRO 5 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 8tfvA4 PRO 5 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 8tfvA4 PRO 5 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 8tfvA4 PRO 5 HG3 0.00 0.02 -0.00 -0.04 2.03 2.01 8tfvA4 PRO 5 HD2 0.00 0.14 0.10 -0.04 3.68 3.88 8tfvA4 PRO 5 HD3 0.00 0.09 -0.45 -0.04 3.65 3.25 8tfvA4 VAL 6 H 0.00 0.02 -0.57 -0.55 8.24 7.15 8tfvA4 VAL 6 HA 0.01 0.16 0.85 -0.75 4.13 4.40 8tfvA4 VAL 6 HB 0.01 -0.02 0.16 -0.04 2.12 2.22 8tfvA4 VAL 6 HG13 0.01 0.06 0.00 -0.04 0.97 1.00 8tfvA4 VAL 6 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 8tfvA4 PRO 7 HA 0.01 0.08 0.53 -0.51 4.44 4.54 8tfvA4 PRO 7 HB2 0.01 -0.06 -0.10 -0.04 2.28 2.09 8tfvA4 PRO 7 HB3 0.01 0.06 0.08 -0.04 2.02 2.14 8tfvA4 PRO 7 HG2 0.01 -0.00 0.01 -0.04 2.03 2.00 8tfvA4 PRO 7 HG3 0.01 0.06 0.00 -0.04 2.03 2.06 8tfvA4 PRO 7 HD2 0.01 0.04 0.17 -0.04 3.68 3.85 8tfvA4 PRO 7 HD3 0.01 0.35 -0.15 -0.04 3.65 3.82 8tfvA4 ILE 8 H 0.02 0.67 0.06 -0.55 8.25 8.45 8tfvA4 ILE 8 HA 0.04 0.16 0.75 -0.75 4.18 4.37 8tfvA4 ILE 8 HB 0.01 -0.04 0.20 -0.04 1.89 2.02 8tfvA4 ILE 8 HG12 0.01 -0.01 -0.22 -0.04 1.49 1.23 8tfvA4 ILE 8 HG13 0.00 -0.04 0.01 -0.04 1.21 1.14 8tfvA4 ILE 8 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 8tfvA4 ILE 8 HD13 0.03 0.01 -0.00 -0.04 0.88 0.88 8tfvA4 ILE 9 H 0.04 0.25 0.06 -0.55 8.25 8.06 8tfvA4 ILE 9 HA 0.07 0.03 0.79 -0.75 4.18 4.31 8tfvA4 ILE 9 HB 0.03 0.02 0.14 -0.04 1.89 2.04 8tfvA4 ILE 9 HG12 0.03 -0.03 -0.12 -0.04 1.49 1.33 8tfvA4 ILE 9 HG13 0.02 0.02 -0.05 -0.04 1.21 1.16 8tfvA4 ILE 9 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.72 8tfvA4 ILE 9 HD13 0.02 0.03 -0.20 -0.04 0.88 0.70 8tfvA4 TYR 10 H 0.13 0.74 0.45 -0.55 8.29 9.06 8tfvA4 TYR 10 HA 0.00 0.12 0.85 -0.75 4.56 4.78 8tfvA4 TYR 10 HB2 0.00 0.05 -0.10 -0.04 3.06 2.97 8tfvA4 TYR 10 HB3 0.00 -0.05 0.07 -0.04 2.98 2.96 8tfvA4 TYR 10 HD2 0.00 0.03 -0.07 -0.04 7.15 7.06 8tfvA4 TYR 10 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.76 8tfvA4 CYS 11 H -0.18 0.25 0.07 -0.55 8.50 8.09 8tfvA4 CYS 11 HA -0.06 0.13 1.05 -0.75 4.58 4.94 8tfvA4 CYS 11 HB2 -0.09 0.01 0.11 -0.04 2.97 2.96 8tfvA4 CYS 11 HB3 -0.05 -0.01 -0.08 -0.04 2.97 2.78 8tfvA4 ASN 12 H -0.07 0.83 0.22 -0.55 8.53 8.97 8tfvA4 ASN 12 HA -0.14 0.16 0.77 -0.75 4.76 4.80 8tfvA4 ASN 12 HB2 -0.05 0.07 0.07 -0.04 2.88 2.93 8tfvA4 ASN 12 HB3 -0.03 0.02 0.23 -0.04 2.79 2.97 8tfvA4 ASN 12 HD21 -0.01 0.02 0.07 -0.04 7.03 7.06 8tfvA4 ASN 12 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 8tfvA4 ARG 13 H -0.08 0.39 -0.67 -0.55 8.46 7.54 8tfvA4 ARG 13 HA -0.03 0.02 0.25 -0.75 4.34 3.82 8tfvA4 ARG 13 HB2 -0.05 0.02 0.03 -0.04 1.90 1.85 8tfvA4 ARG 13 HB3 -0.03 0.07 -0.03 -0.04 1.80 1.77 8tfvA4 ARG 13 HG2 -0.05 -0.04 -0.07 -0.04 1.67 1.47 8tfvA4 ARG 13 HG3 -0.04 0.05 -0.01 -0.04 1.67 1.64 8tfvA4 ARG 13 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.19 8tfvA4 ARG 13 HD3 -0.03 -0.06 -0.07 -0.04 3.22 3.03 8tfvA4 ARG 14 H -0.04 0.01 -0.68 -0.55 8.46 7.19 8tfvA4 ARG 14 HA -0.02 0.05 0.34 -0.75 4.34 3.96 8tfvA4 ARG 14 HB2 -0.03 -0.02 0.04 -0.04 1.90 1.86 8tfvA4 ARG 14 HB3 -0.02 0.04 0.01 -0.04 1.80 1.80 8tfvA4 ARG 14 HG2 -0.02 0.03 0.02 -0.04 1.67 1.66 8tfvA4 ARG 14 HG3 -0.04 -0.07 0.00 -0.04 1.67 1.52 8tfvA4 ARG 14 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 8tfvA4 ARG 14 HD3 -0.02 0.01 0.01 -0.04 3.22 3.17 8tfvA4 THR 15 H -0.02 0.48 -0.09 -0.55 8.28 8.11 8tfvA4 THR 15 HA -0.01 0.18 0.78 -0.75 4.39 4.59 8tfvA4 THR 15 HB -0.00 0.00 0.13 -0.04 4.32 4.41 8tfvA4 THR 15 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.08 8tfvA4 GLY 16 H -0.02 0.45 -0.75 -0.55 8.43 7.56 8tfvA4 GLY 16 HA2 -0.02 -0.11 0.21 -0.51 4.01 3.58 8tfvA4 GLY 16 HA3 -0.01 0.01 0.31 -0.51 4.01 3.80 8tfvA4 LYS 17 H -0.02 0.18 -0.46 -0.55 8.42 7.57 8tfvA4 LYS 17 HA -0.00 0.14 0.80 -0.75 4.32 4.50 8tfvA4 LYS 17 HB2 -0.00 0.26 -0.21 -0.04 1.87 1.88 8tfvA4 LYS 17 HB3 0.00 -0.09 -0.02 -0.04 1.79 1.64 8tfvA4 LYS 17 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 8tfvA4 LYS 17 HG3 0.00 0.07 0.15 -0.04 1.46 1.64 8tfvA4 LYS 17 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.57 8tfvA4 LYS 17 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 8tfvA4 LYS 17 HE2 0.00 -0.03 -0.00 -0.04 2.99 2.92 8tfvA4 LYS 17 HE3 0.00 -0.07 0.00 -0.04 2.99 2.88 8tfvA4 CYS 18 H 0.00 0.29 0.14 -0.55 8.50 8.38 8tfvA4 CYS 18 HA 0.00 0.22 1.09 -0.75 4.58 5.14 8tfvA4 CYS 18 HB2 -0.02 -0.12 -0.10 -0.04 2.97 2.69 8tfvA4 CYS 18 HB3 0.00 0.04 -0.04 -0.04 2.97 2.93 8tfvA4 GLN 19 H 0.05 0.65 0.32 -0.55 8.47 8.94 8tfvA4 GLN 19 HA 0.03 0.11 0.59 -0.75 4.36 4.34 8tfvA4 GLN 19 HB2 0.05 0.05 0.06 -0.04 2.15 2.27 8tfvA4 GLN 19 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 8tfvA4 GLN 19 HG2 0.12 0.16 0.03 -0.04 2.40 2.67 8tfvA4 GLN 19 HG3 0.08 0.00 -0.08 -0.04 2.39 2.35 8tfvA4 GLN 19 HE21 0.02 -0.02 -0.39 -0.04 6.97 6.55 8tfvA4 GLN 19 HE22 0.06 0.02 -0.12 -0.04 7.69 7.61 8tfvA4 ARG 20 H 0.03 0.29 0.22 -0.55 8.46 8.46 8tfvA4 ARG 20 HA 0.07 0.11 1.11 -0.75 4.34 4.88 8tfvA4 ARG 20 HB2 0.03 0.08 -0.13 -0.04 1.90 1.84 8tfvA4 ARG 20 HB3 0.03 -0.02 -0.16 -0.04 1.80 1.61 8tfvA4 ARG 20 HG2 0.02 -0.06 0.11 -0.04 1.67 1.69 8tfvA4 ARG 20 HG3 0.01 0.03 -0.15 -0.04 1.67 1.52 8tfvA4 ARG 20 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 8tfvA4 ARG 20 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 8tfvA4 MET 21 H 0.04 0.81 0.18 -0.55 8.47 8.96 8tfvA4 MET 21 HA -0.01 0.22 0.65 -0.75 4.52 4.62 8tfvA4 MET 21 HB2 -0.07 0.05 0.09 -0.04 2.15 2.19 8tfvA4 MET 21 HB3 -0.07 0.02 0.07 -0.04 2.03 2.01 8tfvA4 MET 21 HG2 -0.04 0.07 -0.17 -0.04 2.63 2.45 8tfvA4 MET 21 HG3 -0.00 -0.08 -0.41 -0.04 2.56 2.02 8tfvA4 MET 21 HE3 -0.12 0.00 -0.03 -0.04 2.10 1.92