============================================================================= 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 -6.614 14.495 -17.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8tfvA1 GLY 1 HA2 0.00 -0.06 0.14 -0.51 4.01 3.57 8tfvA1 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.57 8tfvA1 SER 2 H 0.00 0.05 0.05 -0.55 8.46 8.01 8tfvA1 SER 2 HA 0.00 0.22 0.86 -0.75 4.49 4.82 8tfvA1 SER 2 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 8tfvA1 SER 2 HB3 0.00 0.04 0.00 -0.04 3.93 3.93 8tfvA1 LYS 3 H 0.00 0.07 0.18 -0.55 8.42 8.12 8tfvA1 LYS 3 HA 0.00 0.21 0.84 -0.75 4.32 4.61 8tfvA1 LYS 3 HB2 0.00 0.01 -0.04 -0.04 1.87 1.79 8tfvA1 LYS 3 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 8tfvA1 LYS 3 HG2 0.00 0.02 -0.26 -0.04 1.46 1.18 8tfvA1 LYS 3 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 8tfvA1 LYS 3 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 8tfvA1 LYS 3 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 8tfvA1 LYS 3 HE2 0.00 0.00 -0.10 -0.04 2.99 2.86 8tfvA1 LYS 3 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 8tfvA1 LYS 4 H 0.00 0.18 0.04 -0.55 8.42 8.09 8tfvA1 LYS 4 HA 0.00 0.19 0.87 -0.75 4.32 4.63 8tfvA1 LYS 4 HB2 0.00 0.00 -0.12 -0.04 1.87 1.72 8tfvA1 LYS 4 HB3 0.00 -0.04 0.10 -0.04 1.79 1.81 8tfvA1 LYS 4 HG2 0.00 -0.06 -0.04 -0.04 1.46 1.32 8tfvA1 LYS 4 HG3 0.00 0.17 -0.21 -0.04 1.46 1.38 8tfvA1 LYS 4 HD2 0.00 0.04 0.07 -0.04 1.69 1.76 8tfvA1 LYS 4 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 8tfvA1 LYS 4 HE2 0.00 0.19 0.01 -0.04 2.99 3.15 8tfvA1 LYS 4 HE3 0.00 -0.06 0.01 -0.04 2.99 2.89 8tfvA1 PRO 5 HA 0.00 0.00 0.53 -0.51 4.44 4.47 8tfvA1 PRO 5 HB2 0.00 0.01 0.01 -0.04 2.28 2.26 8tfvA1 PRO 5 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 8tfvA1 PRO 5 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 8tfvA1 PRO 5 HG3 0.00 0.02 0.02 -0.04 2.03 2.03 8tfvA1 PRO 5 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 8tfvA1 PRO 5 HD3 0.00 0.18 -0.11 -0.04 3.65 3.67 8tfvA1 VAL 6 H 0.01 0.14 0.23 -0.55 8.24 8.07 8tfvA1 VAL 6 HA 0.01 0.18 0.86 -0.75 4.13 4.43 8tfvA1 VAL 6 HB 0.01 0.06 -0.06 -0.04 2.12 2.09 8tfvA1 VAL 6 HG13 0.01 -0.00 0.05 -0.04 0.97 0.98 8tfvA1 VAL 6 HG23 0.01 0.04 -0.01 -0.04 0.95 0.95 8tfvA1 PRO 7 HA 0.01 0.08 0.62 -0.51 4.44 4.64 8tfvA1 PRO 7 HB2 0.01 0.19 0.15 -0.04 2.28 2.59 8tfvA1 PRO 7 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 8tfvA1 PRO 7 HG2 0.01 0.04 -0.05 -0.04 2.03 1.99 8tfvA1 PRO 7 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 8tfvA1 PRO 7 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 8tfvA1 PRO 7 HD3 0.01 0.16 0.07 -0.04 3.65 3.84 8tfvA1 ILE 8 H 0.02 0.49 0.17 -0.55 8.25 8.37 8tfvA1 ILE 8 HA 0.03 0.11 0.58 -0.75 4.18 4.15 8tfvA1 ILE 8 HB 0.03 -0.13 0.12 -0.04 1.89 1.87 8tfvA1 ILE 8 HG12 0.02 0.05 -0.06 -0.04 1.49 1.47 8tfvA1 ILE 8 HG13 0.02 -0.03 0.05 -0.04 1.21 1.21 8tfvA1 ILE 8 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 8tfvA1 ILE 8 HD13 0.03 0.00 0.03 -0.04 0.88 0.91 8tfvA1 ILE 9 H 0.05 0.17 0.22 -0.55 8.25 8.14 8tfvA1 ILE 9 HA 0.07 0.25 1.11 -0.75 4.18 4.86 8tfvA1 ILE 9 HB 0.03 -0.03 0.15 -0.04 1.89 2.00 8tfvA1 ILE 9 HG12 0.03 0.05 -0.19 -0.04 1.49 1.33 8tfvA1 ILE 9 HG13 0.02 -0.00 -0.04 -0.04 1.21 1.14 8tfvA1 ILE 9 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.69 8tfvA1 ILE 9 HD13 0.02 0.05 -0.06 -0.04 0.88 0.86 8tfvA1 TYR 10 H 0.13 0.86 0.22 -0.55 8.29 8.95 8tfvA1 TYR 10 HA 0.00 0.13 0.83 -0.75 4.56 4.76 8tfvA1 TYR 10 HB2 0.00 -0.05 -0.38 -0.04 3.06 2.59 8tfvA1 TYR 10 HB3 0.00 -0.01 -0.10 -0.04 2.98 2.83 8tfvA1 TYR 10 HD2 0.00 0.03 -0.11 -0.04 7.15 7.03 8tfvA1 TYR 10 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 8tfvA1 CYS 11 H -0.21 0.25 0.08 -0.55 8.50 8.07 8tfvA1 CYS 11 HA -0.04 0.20 1.04 -0.75 4.58 5.03 8tfvA1 CYS 11 HB2 -0.07 -0.01 0.08 -0.04 2.97 2.92 8tfvA1 CYS 11 HB3 -0.04 0.01 -0.12 -0.04 2.97 2.77 8tfvA1 ASN 12 H -0.04 0.85 0.08 -0.55 8.53 8.88 8tfvA1 ASN 12 HA -0.10 0.18 0.87 -0.75 4.76 4.95 8tfvA1 ASN 12 HB2 -0.03 0.08 0.02 -0.04 2.88 2.90 8tfvA1 ASN 12 HB3 -0.02 0.04 0.19 -0.04 2.79 2.97 8tfvA1 ASN 12 HD21 -0.00 0.07 0.06 -0.04 7.03 7.11 8tfvA1 ASN 12 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 8tfvA1 ARG 13 H -0.07 0.39 -0.41 -0.55 8.46 7.82 8tfvA1 ARG 13 HA -0.03 0.05 0.24 -0.75 4.34 3.85 8tfvA1 ARG 13 HB2 -0.04 -0.02 0.03 -0.04 1.90 1.83 8tfvA1 ARG 13 HB3 -0.02 0.07 -0.01 -0.04 1.80 1.79 8tfvA1 ARG 13 HG2 -0.06 0.07 -0.02 -0.04 1.67 1.63 8tfvA1 ARG 13 HG3 -0.04 0.05 0.00 -0.04 1.67 1.64 8tfvA1 ARG 13 HD2 -0.03 -0.08 -0.12 -0.04 3.22 2.95 8tfvA1 ARG 13 HD3 -0.03 0.03 -0.05 -0.04 3.22 3.13 8tfvA1 ARG 14 H -0.03 0.00 -0.58 -0.55 8.46 7.30 8tfvA1 ARG 14 HA -0.01 0.07 0.37 -0.75 4.34 4.01 8tfvA1 ARG 14 HB2 -0.02 -0.05 0.04 -0.04 1.90 1.82 8tfvA1 ARG 14 HB3 -0.01 0.06 -0.00 -0.04 1.80 1.80 8tfvA1 ARG 14 HG2 -0.02 0.04 0.03 -0.04 1.67 1.68 8tfvA1 ARG 14 HG3 -0.03 -0.07 0.01 -0.04 1.67 1.54 8tfvA1 ARG 14 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 8tfvA1 ARG 14 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 8tfvA1 THR 15 H -0.01 0.29 -0.07 -0.55 8.28 7.94 8tfvA1 THR 15 HA -0.00 0.19 0.78 -0.75 4.39 4.60 8tfvA1 THR 15 HB 0.00 0.01 0.15 -0.04 4.32 4.44 8tfvA1 THR 15 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 8tfvA1 GLY 16 H -0.01 0.32 -1.05 -0.55 8.43 7.14 8tfvA1 GLY 16 HA2 -0.01 -0.11 0.14 -0.51 4.01 3.51 8tfvA1 GLY 16 HA3 -0.01 -0.00 0.29 -0.51 4.01 3.78 8tfvA1 LYS 17 H -0.01 0.15 -0.39 -0.55 8.42 7.61 8tfvA1 LYS 17 HA 0.00 0.13 0.87 -0.75 4.32 4.58 8tfvA1 LYS 17 HB2 0.01 0.29 -0.06 -0.04 1.87 2.07 8tfvA1 LYS 17 HB3 0.01 -0.11 0.03 -0.04 1.79 1.68 8tfvA1 LYS 17 HG2 0.02 0.05 0.01 -0.04 1.46 1.49 8tfvA1 LYS 17 HG3 0.01 0.04 0.14 -0.04 1.46 1.61 8tfvA1 LYS 17 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 8tfvA1 LYS 17 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 8tfvA1 LYS 17 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.89 8tfvA1 LYS 17 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 8tfvA1 CYS 18 H 0.01 0.24 0.16 -0.55 8.50 8.36 8tfvA1 CYS 18 HA 0.02 0.25 1.13 -0.75 4.58 5.22 8tfvA1 CYS 18 HB2 -0.01 -0.13 -0.08 -0.04 2.97 2.71 8tfvA1 CYS 18 HB3 0.01 0.03 -0.01 -0.04 2.97 2.96 8tfvA1 GLN 19 H 0.07 0.67 0.35 -0.55 8.47 9.01 8tfvA1 GLN 19 HA 0.03 0.09 0.52 -0.75 4.36 4.25 8tfvA1 GLN 19 HB2 0.04 -0.06 0.20 -0.04 2.15 2.29 8tfvA1 GLN 19 HB3 0.04 0.08 -0.14 -0.04 2.02 1.96 8tfvA1 GLN 19 HG2 0.15 0.13 -0.04 -0.04 2.40 2.60 8tfvA1 GLN 19 HG3 0.08 0.12 -0.20 -0.04 2.39 2.35 8tfvA1 GLN 19 HE21 0.16 0.01 -0.14 -0.04 6.97 6.96 8tfvA1 GLN 19 HE22 0.09 -0.02 -0.10 -0.04 7.69 7.62 8tfvA1 ARG 20 H 0.03 0.19 0.21 -0.55 8.46 8.34 8tfvA1 ARG 20 HA 0.06 0.21 1.15 -0.75 4.34 5.01 8tfvA1 ARG 20 HB2 0.01 -0.05 0.09 -0.04 1.90 1.92 8tfvA1 ARG 20 HB3 0.02 0.10 0.06 -0.04 1.80 1.94 8tfvA1 ARG 20 HG2 0.02 -0.11 -0.14 -0.04 1.67 1.40 8tfvA1 ARG 20 HG3 0.01 0.02 -0.03 -0.04 1.67 1.63 8tfvA1 ARG 20 HD2 0.03 0.13 -0.24 -0.04 3.22 3.10 8tfvA1 ARG 20 HD3 0.04 0.01 -0.13 -0.04 3.22 3.09 8tfvA1 MET 21 H 0.04 0.85 0.11 -0.55 8.47 8.92 8tfvA1 MET 21 HA -0.06 0.18 0.45 -0.75 4.52 4.33 8tfvA1 MET 21 HB2 0.01 0.01 -0.25 -0.04 2.15 1.89 8tfvA1 MET 21 HB3 -0.16 0.01 -0.02 -0.04 2.03 1.83 8tfvA1 MET 21 HG2 -0.11 0.03 -0.51 -0.04 2.63 1.99 8tfvA1 MET 21 HG3 -1.00 -0.02 -0.14 -0.04 2.56 1.35 8tfvA1 MET 21 HE3 -0.31 -0.01 -0.01 -0.04 2.10 1.73