============================================================================= 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 20.891 -21.898 -0.480 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA18 GLY 1 HA2 0.00 -0.02 0.19 -0.51 4.01 3.66 8tfvA18 GLY 1 HA3 0.00 -0.06 0.23 -0.51 4.01 3.67 8tfvA18 SER 2 H 0.00 0.13 0.10 -0.55 8.46 8.15 8tfvA18 SER 2 HA 0.00 0.13 0.78 -0.75 4.49 4.66 8tfvA18 SER 2 HB2 0.00 0.09 0.05 -0.04 3.95 4.05 8tfvA18 SER 2 HB3 0.00 -0.07 0.12 -0.04 3.93 3.94 8tfvA18 LYS 3 H 0.00 0.09 0.11 -0.55 8.42 8.07 8tfvA18 LYS 3 HA 0.00 0.19 0.80 -0.75 4.32 4.56 8tfvA18 LYS 3 HB2 0.00 0.02 -0.02 -0.04 1.87 1.83 8tfvA18 LYS 3 HB3 0.00 -0.02 0.12 -0.04 1.79 1.85 8tfvA18 LYS 3 HG2 0.00 0.07 -0.15 -0.04 1.46 1.34 8tfvA18 LYS 3 HG3 0.00 -0.06 -0.17 -0.04 1.46 1.19 8tfvA18 LYS 3 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 8tfvA18 LYS 3 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 8tfvA18 LYS 3 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 8tfvA18 LYS 3 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 8tfvA18 LYS 4 H 0.00 0.10 0.13 -0.55 8.42 8.10 8tfvA18 LYS 4 HA 0.00 0.16 0.71 -0.75 4.32 4.44 8tfvA18 LYS 4 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 8tfvA18 LYS 4 HB3 0.00 -0.02 0.13 -0.04 1.79 1.87 8tfvA18 LYS 4 HG2 0.00 0.18 -0.04 -0.04 1.46 1.56 8tfvA18 LYS 4 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 8tfvA18 LYS 4 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 8tfvA18 LYS 4 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.64 8tfvA18 LYS 4 HE2 0.00 0.04 -0.01 -0.04 2.99 2.99 8tfvA18 LYS 4 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 8tfvA18 PRO 5 HA 0.00 0.04 0.29 -0.51 4.44 4.27 8tfvA18 PRO 5 HB2 0.00 0.06 0.02 -0.04 2.28 2.32 8tfvA18 PRO 5 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 8tfvA18 PRO 5 HG2 0.00 0.01 -0.02 -0.04 2.03 1.99 8tfvA18 PRO 5 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 8tfvA18 PRO 5 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 8tfvA18 PRO 5 HD3 0.00 0.23 0.25 -0.04 3.65 4.09 8tfvA18 VAL 6 H 0.01 0.13 0.17 -0.55 8.24 8.00 8tfvA18 VAL 6 HA 0.01 0.22 0.87 -0.75 4.13 4.47 8tfvA18 VAL 6 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 8tfvA18 VAL 6 HG13 0.01 0.05 0.00 -0.04 0.97 0.99 8tfvA18 VAL 6 HG23 0.00 0.00 -0.13 -0.04 0.95 0.79 8tfvA18 PRO 7 HA 0.01 0.07 0.66 -0.51 4.44 4.68 8tfvA18 PRO 7 HB2 0.02 0.03 -0.00 -0.04 2.28 2.28 8tfvA18 PRO 7 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 8tfvA18 PRO 7 HG2 0.01 0.02 0.02 -0.04 2.03 2.05 8tfvA18 PRO 7 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 8tfvA18 PRO 7 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 8tfvA18 PRO 7 HD3 0.01 0.19 0.12 -0.04 3.65 3.92 8tfvA18 ILE 8 H 0.02 0.09 0.15 -0.55 8.25 7.97 8tfvA18 ILE 8 HA 0.03 0.04 0.36 -0.75 4.18 3.86 8tfvA18 ILE 8 HB 0.06 -0.07 0.13 -0.04 1.89 1.97 8tfvA18 ILE 8 HG12 0.03 -0.03 0.12 -0.04 1.49 1.57 8tfvA18 ILE 8 HG13 0.04 0.02 0.07 -0.04 1.21 1.30 8tfvA18 ILE 8 HG23 0.12 -0.01 -0.23 -0.04 0.93 0.77 8tfvA18 ILE 8 HD13 0.03 0.01 0.05 -0.04 0.88 0.93 8tfvA18 ILE 9 H 0.03 0.15 0.25 -0.55 8.25 8.13 8tfvA18 ILE 9 HA 0.06 0.19 1.07 -0.75 4.18 4.75 8tfvA18 ILE 9 HB 0.01 -0.03 0.17 -0.04 1.89 1.99 8tfvA18 ILE 9 HG12 0.02 0.12 -0.06 -0.04 1.49 1.52 8tfvA18 ILE 9 HG13 0.01 -0.02 0.00 -0.04 1.21 1.17 8tfvA18 ILE 9 HG23 -0.00 -0.02 -0.20 -0.04 0.93 0.67 8tfvA18 ILE 9 HD13 0.02 0.03 -0.04 -0.04 0.88 0.85 8tfvA18 TYR 10 H 0.12 0.86 0.23 -0.55 8.29 8.95 8tfvA18 TYR 10 HA 0.00 0.19 0.83 -0.75 4.56 4.83 8tfvA18 TYR 10 HB2 0.00 -0.16 -0.40 -0.04 3.06 2.46 8tfvA18 TYR 10 HB3 0.00 -0.03 -0.15 -0.04 2.98 2.76 8tfvA18 TYR 10 HD2 0.00 0.07 -0.18 -0.04 7.15 6.99 8tfvA18 TYR 10 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 8tfvA18 CYS 11 H -0.24 0.25 0.03 -0.55 8.50 7.99 8tfvA18 CYS 11 HA -0.02 0.13 1.02 -0.75 4.58 4.95 8tfvA18 CYS 11 HB2 -0.09 0.02 0.08 -0.04 2.97 2.94 8tfvA18 CYS 11 HB3 -0.04 -0.02 -0.16 -0.04 2.97 2.70 8tfvA18 ASN 12 H -0.00 0.76 0.12 -0.55 8.53 8.86 8tfvA18 ASN 12 HA -0.04 0.14 0.81 -0.75 4.76 4.91 8tfvA18 ASN 12 HB2 0.07 0.07 0.05 -0.04 2.88 3.02 8tfvA18 ASN 12 HB3 0.02 0.04 0.27 -0.04 2.79 3.08 8tfvA18 ASN 12 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 8tfvA18 ASN 12 HD22 0.02 0.06 -0.01 -0.04 7.74 7.77 8tfvA18 ARG 13 H -0.05 0.45 -0.49 -0.55 8.46 7.81 8tfvA18 ARG 13 HA -0.02 0.04 0.29 -0.75 4.34 3.91 8tfvA18 ARG 13 HB2 -0.03 0.02 0.03 -0.04 1.90 1.87 8tfvA18 ARG 13 HB3 -0.02 0.07 -0.03 -0.04 1.80 1.78 8tfvA18 ARG 13 HG2 -0.05 -0.03 -0.09 -0.04 1.67 1.46 8tfvA18 ARG 13 HG3 -0.03 0.05 -0.02 -0.04 1.67 1.63 8tfvA18 ARG 13 HD2 -0.02 0.04 -0.00 -0.04 3.22 3.20 8tfvA18 ARG 13 HD3 -0.02 -0.06 -0.12 -0.04 3.22 2.98 8tfvA18 ARG 14 H -0.02 0.03 -0.49 -0.55 8.46 7.43 8tfvA18 ARG 14 HA -0.01 0.07 0.32 -0.75 4.34 3.97 8tfvA18 ARG 14 HB2 0.00 -0.05 0.01 -0.04 1.90 1.82 8tfvA18 ARG 14 HB3 0.00 0.06 -0.01 -0.04 1.80 1.81 8tfvA18 ARG 14 HG2 -0.01 0.05 0.03 -0.04 1.67 1.70 8tfvA18 ARG 14 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.57 8tfvA18 ARG 14 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 8tfvA18 ARG 14 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 8tfvA18 THR 15 H 0.00 0.28 -0.28 -0.55 8.28 7.73 8tfvA18 THR 15 HA 0.00 0.20 0.79 -0.75 4.39 4.64 8tfvA18 THR 15 HB 0.01 0.01 0.13 -0.04 4.32 4.43 8tfvA18 THR 15 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 8tfvA18 GLY 16 H -0.00 0.47 -0.70 -0.55 8.43 7.64 8tfvA18 GLY 16 HA2 -0.01 -0.11 0.26 -0.51 4.01 3.64 8tfvA18 GLY 16 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.82 8tfvA18 LYS 17 H 0.00 0.43 -0.38 -0.55 8.42 7.92 8tfvA18 LYS 17 HA 0.01 0.14 0.90 -0.75 4.32 4.61 8tfvA18 LYS 17 HB2 0.01 0.29 -0.09 -0.04 1.87 2.05 8tfvA18 LYS 17 HB3 0.02 -0.12 0.05 -0.04 1.79 1.70 8tfvA18 LYS 17 HG2 0.02 0.02 -0.08 -0.04 1.46 1.38 8tfvA18 LYS 17 HG3 0.01 0.03 0.11 -0.04 1.46 1.57 8tfvA18 LYS 17 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 8tfvA18 LYS 17 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 8tfvA18 LYS 17 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 8tfvA18 LYS 17 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 8tfvA18 CYS 18 H 0.01 0.24 0.13 -0.55 8.50 8.33 8tfvA18 CYS 18 HA 0.03 0.14 1.07 -0.75 4.58 5.07 8tfvA18 CYS 18 HB2 0.01 0.03 -0.01 -0.04 2.97 2.97 8tfvA18 CYS 18 HB3 0.02 0.07 -0.02 -0.04 2.97 3.01 8tfvA18 GLN 19 H 0.08 0.62 0.29 -0.55 8.47 8.91 8tfvA18 GLN 19 HA 0.04 0.11 0.53 -0.75 4.36 4.28 8tfvA18 GLN 19 HB2 0.04 -0.05 0.19 -0.04 2.15 2.28 8tfvA18 GLN 19 HB3 0.04 0.09 -0.11 -0.04 2.02 2.00 8tfvA18 GLN 19 HG2 0.17 0.20 -0.01 -0.04 2.40 2.71 8tfvA18 GLN 19 HG3 0.09 0.03 -0.12 -0.04 2.39 2.35 8tfvA18 GLN 19 HE21 0.15 0.01 -0.13 -0.04 6.97 6.96 8tfvA18 GLN 19 HE22 0.07 -0.01 -0.09 -0.04 7.69 7.61 8tfvA18 ARG 20 H 0.04 0.21 0.21 -0.55 8.46 8.36 8tfvA18 ARG 20 HA 0.08 0.17 1.19 -0.75 4.34 5.02 8tfvA18 ARG 20 HB2 0.02 -0.04 0.08 -0.04 1.90 1.91 8tfvA18 ARG 20 HB3 0.02 0.03 -0.05 -0.04 1.80 1.76 8tfvA18 ARG 20 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 8tfvA18 ARG 20 HG3 0.03 0.18 -0.11 -0.04 1.67 1.73 8tfvA18 ARG 20 HD2 0.04 0.13 -0.68 -0.04 3.22 2.67 8tfvA18 ARG 20 HD3 0.02 -0.07 -0.23 -0.04 3.22 2.91 8tfvA18 MET 21 H 0.07 0.87 0.10 -0.55 8.47 8.96 8tfvA18 MET 21 HA 0.03 0.01 0.14 -0.75 4.52 3.95 8tfvA18 MET 21 HB2 -0.06 0.24 0.40 -0.04 2.15 2.68 8tfvA18 MET 21 HB3 -0.05 -0.01 0.08 -0.04 2.03 2.01 8tfvA18 MET 21 HG2 0.00 -0.03 -0.07 -0.04 2.63 2.49 8tfvA18 MET 21 HG3 -0.00 -0.02 -0.52 -0.04 2.56 1.98 8tfvA18 MET 21 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.04