============================================================================= 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 10.363 -15.447 18.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA16 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 8tfvA16 GLY 1 HA3 0.00 -0.03 0.20 -0.51 4.01 3.68 8tfvA16 SER 2 H 0.00 0.08 0.10 -0.55 8.46 8.09 8tfvA16 SER 2 HA 0.00 0.19 0.93 -0.75 4.49 4.85 8tfvA16 SER 2 HB2 0.00 -0.08 0.11 -0.04 3.95 3.95 8tfvA16 SER 2 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 8tfvA16 LYS 3 H 0.00 0.10 0.21 -0.55 8.42 8.18 8tfvA16 LYS 3 HA 0.00 0.20 0.85 -0.75 4.32 4.62 8tfvA16 LYS 3 HB2 0.00 -0.02 -0.07 -0.04 1.87 1.74 8tfvA16 LYS 3 HB3 0.00 -0.01 -0.02 -0.04 1.79 1.73 8tfvA16 LYS 3 HG2 0.00 0.07 0.14 -0.04 1.46 1.63 8tfvA16 LYS 3 HG3 0.00 0.03 0.12 -0.04 1.46 1.57 8tfvA16 LYS 3 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 8tfvA16 LYS 3 HD3 0.00 0.00 0.03 -0.04 1.68 1.68 8tfvA16 LYS 3 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 8tfvA16 LYS 3 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 8tfvA16 LYS 4 H 0.00 0.18 0.18 -0.55 8.42 8.23 8tfvA16 LYS 4 HA 0.00 0.22 0.86 -0.75 4.32 4.65 8tfvA16 LYS 4 HB2 0.00 -0.04 0.01 -0.04 1.87 1.81 8tfvA16 LYS 4 HB3 0.00 0.06 -0.06 -0.04 1.79 1.76 8tfvA16 LYS 4 HG2 0.00 0.07 -0.12 -0.04 1.46 1.37 8tfvA16 LYS 4 HG3 0.00 -0.05 -0.36 -0.04 1.46 1.01 8tfvA16 LYS 4 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 8tfvA16 LYS 4 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 8tfvA16 LYS 4 HE2 0.00 0.02 -0.11 -0.04 2.99 2.86 8tfvA16 LYS 4 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 8tfvA16 PRO 5 HA 0.00 0.07 0.40 -0.51 4.44 4.40 8tfvA16 PRO 5 HB2 0.00 0.02 0.13 -0.04 2.28 2.39 8tfvA16 PRO 5 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 8tfvA16 PRO 5 HG2 0.00 0.04 0.13 -0.04 2.03 2.15 8tfvA16 PRO 5 HG3 0.00 0.04 0.09 -0.04 2.03 2.13 8tfvA16 PRO 5 HD2 0.00 0.09 0.17 -0.04 3.68 3.91 8tfvA16 PRO 5 HD3 0.00 0.16 0.16 -0.04 3.65 3.93 8tfvA16 VAL 6 H 0.01 0.38 0.30 -0.55 8.24 8.37 8tfvA16 VAL 6 HA 0.01 0.17 0.73 -0.75 4.13 4.29 8tfvA16 VAL 6 HB 0.01 -0.03 0.19 -0.04 2.12 2.24 8tfvA16 VAL 6 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 8tfvA16 VAL 6 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 8tfvA16 PRO 7 HA 0.01 0.02 0.39 -0.51 4.44 4.35 8tfvA16 PRO 7 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 8tfvA16 PRO 7 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 8tfvA16 PRO 7 HG2 0.01 0.01 0.03 -0.04 2.03 2.03 8tfvA16 PRO 7 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 8tfvA16 PRO 7 HD2 0.01 0.05 0.23 -0.04 3.68 3.92 8tfvA16 PRO 7 HD3 0.01 0.42 0.24 -0.04 3.65 4.28 8tfvA16 ILE 8 H 0.02 0.07 0.16 -0.55 8.25 7.95 8tfvA16 ILE 8 HA 0.03 0.07 0.40 -0.75 4.18 3.94 8tfvA16 ILE 8 HB 0.05 -0.11 0.14 -0.04 1.89 1.93 8tfvA16 ILE 8 HG12 0.03 0.03 0.10 -0.04 1.49 1.60 8tfvA16 ILE 8 HG13 0.04 -0.00 0.07 -0.04 1.21 1.27 8tfvA16 ILE 8 HG23 0.13 -0.02 -0.21 -0.04 0.93 0.79 8tfvA16 ILE 8 HD13 0.04 0.01 0.06 -0.04 0.88 0.95 8tfvA16 ILE 9 H 0.04 0.15 0.25 -0.55 8.25 8.14 8tfvA16 ILE 9 HA 0.06 0.19 1.01 -0.75 4.18 4.69 8tfvA16 ILE 9 HB 0.02 -0.03 0.20 -0.04 1.89 2.03 8tfvA16 ILE 9 HG12 0.02 0.08 -0.04 -0.04 1.49 1.51 8tfvA16 ILE 9 HG13 0.01 -0.02 0.00 -0.04 1.21 1.17 8tfvA16 ILE 9 HG23 -0.00 -0.02 -0.17 -0.04 0.93 0.70 8tfvA16 ILE 9 HD13 0.02 0.05 -0.04 -0.04 0.88 0.86 8tfvA16 TYR 10 H 0.12 0.85 0.19 -0.55 8.29 8.90 8tfvA16 TYR 10 HA 0.00 0.14 0.82 -0.75 4.56 4.77 8tfvA16 TYR 10 HB2 0.00 -0.18 -0.41 -0.04 3.06 2.43 8tfvA16 TYR 10 HB3 0.00 -0.03 -0.17 -0.04 2.98 2.74 8tfvA16 TYR 10 HD2 0.00 -0.07 -0.16 -0.04 7.15 6.88 8tfvA16 TYR 10 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 8tfvA16 CYS 11 H -0.25 0.22 0.02 -0.55 8.50 7.94 8tfvA16 CYS 11 HA -0.04 0.12 0.97 -0.75 4.58 4.87 8tfvA16 CYS 11 HB2 -0.10 -0.00 0.06 -0.04 2.97 2.88 8tfvA16 CYS 11 HB3 -0.06 0.00 -0.20 -0.04 2.97 2.67 8tfvA16 ASN 12 H -0.03 0.80 0.13 -0.55 8.53 8.88 8tfvA16 ASN 12 HA -0.07 0.11 0.76 -0.75 4.76 4.80 8tfvA16 ASN 12 HB2 0.03 0.07 0.08 -0.04 2.88 3.02 8tfvA16 ASN 12 HB3 0.00 0.06 0.29 -0.04 2.79 3.11 8tfvA16 ASN 12 HD21 0.05 0.07 0.00 -0.04 7.03 7.10 8tfvA16 ASN 12 HD22 0.02 0.00 0.00 -0.04 7.74 7.72 8tfvA16 ARG 13 H -0.07 0.42 -0.27 -0.55 8.46 7.99 8tfvA16 ARG 13 HA -0.03 0.06 0.35 -0.75 4.34 3.98 8tfvA16 ARG 13 HB2 -0.04 0.01 0.06 -0.04 1.90 1.88 8tfvA16 ARG 13 HB3 -0.03 0.06 -0.03 -0.04 1.80 1.77 8tfvA16 ARG 13 HG2 -0.06 -0.01 -0.10 -0.04 1.67 1.47 8tfvA16 ARG 13 HG3 -0.04 0.04 -0.01 -0.04 1.67 1.62 8tfvA16 ARG 13 HD2 -0.02 0.04 -0.01 -0.04 3.22 3.18 8tfvA16 ARG 13 HD3 -0.03 -0.05 -0.12 -0.04 3.22 2.98 8tfvA16 ARG 14 H -0.03 0.06 -0.25 -0.55 8.46 7.69 8tfvA16 ARG 14 HA -0.01 0.09 0.37 -0.75 4.34 4.03 8tfvA16 ARG 14 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.92 8tfvA16 ARG 14 HB3 -0.01 -0.01 0.01 -0.04 1.80 1.75 8tfvA16 ARG 14 HG2 -0.00 0.03 -0.09 -0.04 1.67 1.57 8tfvA16 ARG 14 HG3 -0.01 0.01 0.07 -0.04 1.67 1.71 8tfvA16 ARG 14 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.19 8tfvA16 ARG 14 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 8tfvA16 THR 15 H -0.01 0.11 -0.35 -0.55 8.28 7.48 8tfvA16 THR 15 HA -0.00 0.22 0.81 -0.75 4.39 4.67 8tfvA16 THR 15 HB 0.00 0.02 0.13 -0.04 4.32 4.43 8tfvA16 THR 15 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.08 8tfvA16 GLY 16 H -0.01 0.44 -0.71 -0.55 8.43 7.60 8tfvA16 GLY 16 HA2 -0.01 -0.10 0.26 -0.51 4.01 3.66 8tfvA16 GLY 16 HA3 -0.01 -0.01 0.31 -0.51 4.01 3.79 8tfvA16 LYS 17 H -0.00 0.50 -0.30 -0.55 8.42 8.07 8tfvA16 LYS 17 HA 0.01 0.13 0.89 -0.75 4.32 4.60 8tfvA16 LYS 17 HB2 0.01 0.21 -0.03 -0.04 1.87 2.02 8tfvA16 LYS 17 HB3 0.01 -0.11 0.09 -0.04 1.79 1.74 8tfvA16 LYS 17 HG2 0.03 -0.05 -0.25 -0.04 1.46 1.14 8tfvA16 LYS 17 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 8tfvA16 LYS 17 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 8tfvA16 LYS 17 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.60 8tfvA16 LYS 17 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 8tfvA16 LYS 17 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 8tfvA16 CYS 18 H 0.01 0.26 0.13 -0.55 8.50 8.35 8tfvA16 CYS 18 HA 0.03 0.18 1.15 -0.75 4.58 5.18 8tfvA16 CYS 18 HB2 -0.01 -0.11 -0.17 -0.04 2.97 2.64 8tfvA16 CYS 18 HB3 0.01 0.04 -0.02 -0.04 2.97 2.96 8tfvA16 GLN 19 H 0.08 0.72 0.31 -0.55 8.47 9.03 8tfvA16 GLN 19 HA 0.04 0.13 0.69 -0.75 4.36 4.47 8tfvA16 GLN 19 HB2 0.09 -0.01 -0.02 -0.04 2.15 2.17 8tfvA16 GLN 19 HB3 0.06 0.11 0.13 -0.04 2.02 2.29 8tfvA16 GLN 19 HG2 0.03 0.01 0.03 -0.04 2.40 2.43 8tfvA16 GLN 19 HG3 0.03 -0.01 0.12 -0.04 2.39 2.48 8tfvA16 GLN 19 HE21 0.03 0.18 0.16 -0.04 6.97 7.29 8tfvA16 GLN 19 HE22 0.02 -0.08 -0.08 -0.04 7.69 7.51 8tfvA16 ARG 20 H 0.04 0.26 0.23 -0.55 8.46 8.44 8tfvA16 ARG 20 HA 0.08 0.10 1.13 -0.75 4.34 4.89 8tfvA16 ARG 20 HB2 0.02 -0.04 0.08 -0.04 1.90 1.93 8tfvA16 ARG 20 HB3 0.02 0.02 -0.05 -0.04 1.80 1.75 8tfvA16 ARG 20 HG2 0.02 -0.00 -0.05 -0.04 1.67 1.59 8tfvA16 ARG 20 HG3 0.03 0.13 -0.08 -0.04 1.67 1.70 8tfvA16 ARG 20 HD2 0.03 -0.06 -0.74 -0.04 3.22 2.41 8tfvA16 ARG 20 HD3 0.02 -0.00 -0.13 -0.04 3.22 3.07 8tfvA16 MET 21 H 0.06 0.82 0.10 -0.55 8.47 8.90 8tfvA16 MET 21 HA 0.01 0.02 0.14 -0.75 4.52 3.93 8tfvA16 MET 21 HB2 -0.06 0.26 0.41 -0.04 2.15 2.71 8tfvA16 MET 21 HB3 -0.07 -0.01 0.09 -0.04 2.03 1.99 8tfvA16 MET 21 HG2 -0.01 -0.03 -0.03 -0.04 2.63 2.52 8tfvA16 MET 21 HG3 -0.00 -0.06 -0.41 -0.04 2.56 2.04 8tfvA16 MET 21 HE3 -0.01 0.03 -0.04 -0.04 2.10 2.04